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    2024

  1. “Oxidation of Water and Hydroxide by Graphite Fluoride”, A. R. Siedle, Y. Losovyj, B. Noffke, S. Maier, K. Raghavachari, J. Chen, M. Pink, K. Chatterjee, B. Steina, T. Young, S. Jacobson, R. Pepin, Z. Liu and X. Ye (To be submitted, 2024).

  2. “Stepping-Stone CBH: Benchmarking and Application of a Multilayered Isodesmic-Based Correction Scheme”, E. M. Collins and K. Raghavachari (Submitted, November 2023).

  3. “Towards Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method”, A. Gupta, S. Maier, B. Thapa, and K Raghavachari, J. Chem. Theory Comput. (Submitted, November 2023).

  4. "Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning”, A. J. Sanchez, S. Maier and K. Raghavachari, J. Chem. Inf. Mod. (in press, Jan 2 024). https://doi.org/10.1021/acs.jcim.3c01923

  5. "Solvent-Dependent Folding Behavior of a Helix-forming Aryl-Triazole Foldamer”, S. Debnath, A. H. Flood, and K. Raghavachari, J. Phys. Chem. B (in press, Jan 2024). https://doi.org/10.1021 /acs.jpcb.3c04907

  6. "Vibrational Analysis of Constrained Molecular Systems”, A. K. Gupta and K. Raghavachari, J. Phys. Chem. A 128, 28-40 (2024). https://doi.org/10.1021/acs.jpca.3c04395

  7. "Introduction to Advanced Electronic Structure Methods in Computational Quantum Chemistry”, K. Raghavachari, in Comprehensive Computational Chemistry, 1st Edition, Vol. 1, M. Yanez and R. Boyd, Eds., Elsevier, ISBN: 9780128219782, pp 1-3 (2024). https://doi.org/10.1016/B978-0-12-821978-2.00150-1

  8. "Computational Spectroscopy of Large Molecules by Fragmentation Methods”, K. V. Jovan Jose and K. Raghavachari, in Comprehensive Computational Chemistry, 1st Edition, Vol. 1, M. Yanez and R. Boyd, Eds., Elsevier, ISBN: 9780128219782, pp 139-152 (2024). https://doi.org/10.1016/B978-0-12-821978-2.00126-4

  9. "Coupled Cluster Accuracy at DFT Cost: Generalized Isodesmic Schemes in Quantum Chemistry and Illustrative Applications”, S. Maier and K. Raghavachari, in Comprehensive Computational Chemi stry, 1st Edition, Vol. 1, M. Yanez and R. Boyd, Eds., Elsevier, ISBN: 9780128219782, pp 94-110 (2024). https://doi.org/10.1016/B978-0-12-821978-2.00120-3

    10. 2023

  10. "MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic Acids”, S. K. Chandy and K. Raghavachari, J. Chem. Theory Com put. 19, 6632–6642 (2023). https://doi.org/10.1021/acs.jctc.3c00563

  11. "Structure Dependence of CO2 Reduction Electrocatalyzed by Metal-Nanographene Complexes: A Computational Study” S. K. Chandy, S. Bowers, K. Raghavachari and L.-s. Li, J. Phys. Chem. A 127, 8566–8573 (2023). https://doi.org/10.1021/acs.jpca.3c04564

  12. "Fragment-based Models for Dissociation of Strong Acids in Water: Electrostatic Embedding Minimizes the Dependence on the Fragmentation Schemes”, V. Tripathy and K. Raghavachari, J. Chem. Phys. 159, 124106 (2023). https://doi.org/10.1063/5.0164089

  13. "Investigating the Stacking Interactions Responsible for Driving 3D Self-Association of Tricarb Macrocycles”, S. Debnath and K. Raghavachari, J. Phys. Chem. A 127, 8110–8116 (2023). https: //doi.org/10.1021/acs.jpca.3c04398

  14. "EE-ONIOM-CT method to efficiently account for the missing interactions in ONIOM: Energies and Analytic Gradients”, V. Tripathy and K. Raghavachari, J. Chem. Theory Comput. 19, 5791–5805 ( 2023). https://doi.org/10.1021/acs.jctc.3c00497

  15. "Selective Electrocatalyzed Reduction of CO2 to Formate by Mononuclear Mo(Diimine)(CO)4 Complexes”, M. Yin, S. K. Chandy, S. A. Bowers, K. Raghavachari, and L.-s. Li, ChemCatChem 15, e2023 00523 (2023). https://doi.org/10.1002/cctc.202300523

  16. "Development and Assessment of a ChemInformatics Model for Accurate pKa Predictions in Aqueous Medium” A. J. Sanchez and K. Raghavachari, Theor. Chem. Acc. 142:86 (1-10) (2023). https://do i.org/10.1007/s00214-023-03024-6

  17. "Tautomerization of H+KPGG: Entropic Consequences of Strong Hydrogen Bond Networks in Peptides”, D. Beckett, T. J. El-Baba, Z. Zhang, D. E. Clemmer, and K. Raghavachari, J. Phys. Chem. A 1 27, 6282−6291 (2023). https://doi.org/10.1021/acs.jpca.3c03744

  18. "Triplet States of Cyanostar and its Anion Complexes”, F. Edhborg, A. Olesund, V. Tripathy, Y. Wang, T. Sadhukhan, A. H. Olsson, N. Bisballe, K. Raghavachari, B. W. Laursen, Bo Albinsson, and A. H. Flood, J. Phys. Chem. A 127, 5841–5850 (2023). https://doi.org/10.1021/acs.jpca.3c02701

  19. "Approaching Coupled Cluster Accuracy with Density Functional Theory using the Generalized Connectivity-Based Hierarchy”, K. Raghavachari, S. Maier, E. M. Collins, S. Debnath and A. Sengup ta, J. Chem. Theory Comput. 19, 3763–3778 (2023). https://doi.org/10.1021/acs.jctc.3c00301

  20. "Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation”, E. M. Collins and K. Raghavachari, J. Chem. Theory Comput. 19, 2804−2810 (2023). https://doi.org/1 0.1021/acs.jctc.2c01308

  21. "Cooperativity in Photofoldamer-Chloride Double Helices Turned On with Sequences and Solvents, Around with Guests, and Off with Light”, A. Lutolli, M. Che, F. C. Parks, K. Raghavachari, A. Flood, J. Org. Chem. 88, 6791−6804 (2023). https://doi.org/10.1021/acs.joc.3c00112

  22. "Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors”, S. Maier, E. M. Collins, a nd K. Raghavachari, J. Phys. Chem. A 15, 3472–3483 (2023). https://doi.org/10.1021/acs.jpca.2c08821

  23. "Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based Method”, S. Kettidathil Chandy and K. Raghavachari, J. Chem . Theory Comput. 19, 544-561 (2023). https://doi.org/10.1021/acs.jctc.2c00967

    24. 2022

  24. “A Proton-Coupled, Low-Energy Pathway for Electrocatalytic CO2 Reduction at Re(Diimine) Complexes with a Conjugated Pyrazinyl Moiety”, S. Kettidathil Chandy, S. A. Bowers, M. Yin, L. Liu , K. Raghavachari, and L.-s. Li, Inorg. Chem. 61, 17505−17514 (2022). https://doi.org/10.1021/acs.inorgchem.2c02400

  25. "ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking”, V. Tripathy, N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comput. 18, 6052−6064 (2022 ). https://doi.org/10.1021/acs.jctc.2c00584

  26. "High-fidelity Recognition of Organotrifluoroborate Anions (R–BF3−) as Designer Guest Molecules”, E. G. Sheetz, Z. Zhang, A. Marogil, M. Che, M. Pink, V. Carta, K. Raghavachari, and A. H. Flood, Chem. Eur. J. 28, e2022015(1-5) (2022), https://doi.org/10.1002/chem.202201584

  27. “Comparative Assessment of QM-based and MM-based Models for Prediction of Protein-Ligand Binding Affinity Trends”, S. Maier, B. Thapa, J. Erickson and K. Raghavachari, Phys. Chem. Chem. Ph ys. 24, 14525–14537 (2022). https://doi.org/10.1039/d2cp00464j

  28. "Photosensitized [2+2]-Cycloadditions of Alkenylboronates and Alkenes”, Y. Liu, D. Ni, B. G. Stevenson, V. Tripathy, S. E. Braley, K. Raghavachari, J. R. Swierk and M. K. Brown, Angew. Che m. Int. Ed. 61, e202200725 (2022) https://doi.org/10.1002/anie.202200725

  29. "Single Cell Quantification of a Highly Biocompatible Di-nuclear Iridium(III) Complex for Photo-catalytic Cancer Therapy”, Z. Fan; Y. Rong; T. Sadhukhan; S. Liang; W. Li; Z. Yuan; Z. Zhu; S. Guo; S. Ji; J. Wang; R. Kushwaha; S. Banerjee, K. Raghavachari, and H. Huang, Angew. Chem. (2022) https://onlinelibrary.wiley.com/doi/10.1002/anie.202202098

  30. "3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions”, A. K. Gupta and K. Raghavachari, J. Chem. Theory Comput. 18, 2132-2143 (2022) https://doi.org/10.1021/acs.jctc.1c00504

  31. "Revealing the Hidden Costs of Organization in Host-Guest Chemistry using Chloride-Binding Foldamers and their Solvent Dependence”, F. C. Parks, E. G. Sheetz, S. R. Stutsman, A. Lutolli, S . Debnath, K. Raghavachari, and A. H. Flood, J. Am. Chem. Soc. 144, 1274−1287 (2022) https://doi.org/10.1021/jacs.1c10758

  32. “Highly Efficient Iridium(III)-Coumarin Photo-Redox Catalyst for Synergetic Multi-Mode Cancer Photo-Therapy”, Z. Fan, J. Xie, T. Sadhukhan, C. Liang, C. Huang, W. Li, T. Li, P. Zhang, S. Banerjee, K. Raghavachari, and H. Huang, Chem. Eur. J. 28, e2021033 (2022). http://doi.org/10.1002/chem.202103346

    33. 2021

  33. "Fragmentation-based Graph Embedding Framework for QM/ML”, E. M. Collins and K. Raghavachari, J. Phys. Chem. A. 125, 6872-6880 (2021). https://doi.org/10.1021/acs.jpca.1c06152

  34. “In-vitro and In-vivo Photocatalytic Cancer Therapy with Biocompatible Iridium(III) Photocatalysts”, C. Huang, C. Liang, T. Sadhukhan, S. Banerjee, Z.-X. Fan, T.-X. Li, Z.-L. Zhu, P.-Y. Zh ang, K. Raghavachari, H.-Y. Huang, Angew. Chem., 60, 9474-9479 (2021). https://doi.org/10.1002/anie.202015671

  35. “Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions”, A. K. Gupta, B. C. Gamoke and K. Raghavach ari, J. Phys. Chem. A 125, 4668-4682 (2021). https://doi.org/10.1021/acs.jpca.1c02918

  36. "Electrostatically Embedded Molecules-in-Molecules Approach and its Application to Molecular Clusters”, V. Tripathy, A. Saha and K. Raghavachari, J. Comput. Chem. 42, 719-734 (2021). https ://doi.org/10.1002/jcc.26492

    37. 2020

  37. "Accurate and Cost-Effective NMR Chemical Shift Predictions for Proteins using Molecules-in-Molecules Fragmentation-Based Method”, S. K. Chandy, B. Thapa, and K. Raghavachari, Phys. Chem. Chem. Phys. 22, 27781--27799 (2020). https://doi.org/10.1039/D0CP05064D

  38. "Direct Electrochemical Reduction of Acetochlor at Carbon and Silver Cathodes in Dimethylformamide”, A. G. C. Petro, B. Thapa, J. A. Karty, K. Raghavachari, L. A. Baker, and D. G. Peters, J. Electrochem. Soc. 167, 155517 (2020). https://dx.doi.org/10.1149/1945-7111/abb8f9

  39. "Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application”, S. Hosseini, B. Thapa, M. J. Medeiros, E. M. Pasciak, M. A. Pence, E. B. Twum, J. A. Karty, X. Gao, M. S. Mubarak, K. Raghavachari, and D. G. Peters, J. Org. Chem. 85, 10658-10669 (2020). https://dx.doi.org/10.1021/acs.joc.0c01220

  40. "Applications of isodesmic-type reactions for computational thermochemistry”, B. Chan, E. Collins, and K. Raghavachari, WIREs Comput Mol Sci. 2020;e1501. https://doi.org/10.1002/wcms.1501

  41. "Plug-and-play Optical Materials from Fluorescent Dyes and Macrocycles”, C. R. Benson, L. Kacenauskaite, K. L. VanDenburgh, W. Zhao, B. Qiao, T. Sadhukhan, M. Pink, J. Chen, S. Borgi, C.-H . Chen, K. Raghavachari, B. W. Laursen, A. H. Flood”, CHEM 6, 1978-1997 (2020). https://doi.org/10.1016/j.chempr.2020.06.029

  42. "Zero-Overlap Fluorophores for Fluorescent Studies at Any Concentration”, A. Dhara, T. Sadhukhan, E. G. Sheetz, A. H. Olsson, K. Raghavachari, and Amar H. Flood, J. Amer. Chem. Soc. (2020) . https://dx.doi.org/10.1021/jacs.0c02450

  43. "Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-cancellation, and Machine Learning”, E. M. Collins and K. Raghavachari, J. Chem. Theory Comput. 16, 4938-4950 (2020). https://dx.doi.org/10.1021/acs.jctc.0c00236

  44. “Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs using the Molecules-in-Molecules Fragmentation-Based Method”, B. Thapa, J. Erickson, and K. Raghavachari, J. Chem. In f. Mod. 55, 2932-2942 (2020). https://doi.org/10.1021/acs.jcim.9b01123

  45. "Solution-Mediated Annealing Pathway are Critical for Supramolecular Ordering of Complex Macrocycles at Surfaces”, H. D. Castillo, J. Yang, S. Debnath, J. R. Dobscha, C. Q. Trainor, R. D. Mortensen, K. Raghavachari, A. H. Flood, P. J. Ortoleva, and S. L. Tait, J. Phys. Chem. C 124, 6689-6699 (2020). https://dx.doi.org/10.1021/acs.jpcc.9b11867

  46. "Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method”, B. W. Noffke, D. Beckett, L.-S. Li, and K. Raghavachari, J. Chem. Theory Comput. 16, 2160-2171 (2020). https://dx.doi.org/10.1021/acs.jctc.9b00566

  47. "The Striking Influence of Oxophilicity Differences in Heterometallic Mo-Mn Oxide Cluster Reactions with Water”, J. L. Mason, A. K. Gupta, A. J. McMahon, C. N. Folluo, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 152, 054301 (2020). https://doi.org/10.1063/1.5142398

  48. "G4 Accuracy at DFT Cost: Unlocking Accurate Redox Potentials for Organic Molecules using Systematic Error Cancellation”, S. Maier, B. Thapa, and K. Raghavachari, Phys. Chem. Chem. Phys. 2 2, 4439-4452 (2020). https://doi.org/10.1039/c9cp06622e (Selected as a 2020 PCCP Hot Article).

  49. "Multi-State Sensing of Amines using Photoinduced and Single Electron Transfers in a BODIPY Probe”, K. L. VanDenburgh, Y. Liu, T. Sadhukhan, C. R. Benson, N. M. Cox, S. Erbas-Cakmak, B. Qi ao, X. Gao, M. Pink, K. Raghavachari, and A. H. Flood, Org. Biomol. Chem. 18, 431 (2020). https://doi.org/10.1039/c9ob02466b

    50. 2019

  50. "Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: An Assessment of the Molecules-in-Molecules Fragmentation-Based Method”, T. Sadhukhan, D. Beckett, B. Thapa, and K. Raghavachari, J. Chem. Theory Comput. 15, 5998-6009 (2019). https://doi.org/10.1021/acs.jctc.9b00563

  51. "Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media”, B. Thapa and K. Raghavachari, J. Chem. Theory Comput. 15, 6025-6035 (2019) https://doi.org/10.1021/acs.jctc.9 b00606

  52. "Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method”, B. Thapa and K. Raghavachari, J. Chem. Inf. Mod. 59, 3474-3484 (2019 ). https://doi.org/10.1021/acs.jcim.9b00432

  53. "Mo-Insertion into the H2 Bond in MoxSy− + H2 Reactions”, A. K. Gupta, J. E. Topolski, K. A. Nickson, C. C. Jarrold, and K. Raghavachari, J. Phys. Chem. A (2019). https://doi.org/10.1021/ acs.jpca.9b04079

  54. "G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main Group Elements up to Radon”, B. Chan, A. Karton, and K. Raghavachari, J. Chem. Theory Comput. 15, 4478-4484 (2019). https://doi.org/10.1021/acs.jctc.9b00449

  55. "Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated QM/MD Study”, S. Debnath, J. Yang, P. Ortoleva, and K. Raghavachari, J. Phys. Chem. C (2019). https ://doi.org/10.1021/acs.jpcc.9b04290

  56. “Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG”, D. Beckett, T. J. El-Baba, K. Gilbert, D. E. Clemmer, and K. R aghavachari, J. Phys. Chem. C 123, 5730-5741 (2019). https://doi.org/10.1021/acs.jpcb.9b03803

  57. "Exploring Reaction Energy Profiles using the Molecules-in-Molecules Fragmentation-Based Approach, A. K. Gupta, B. Thapa, and K. Raghavachari, J. Chem. Theory Comput. 15, 3991-4002 (2019). https://doi.org/10.1021/acs.jctc.9b00152

  58. "Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters”, S. Debnath, A. Sengupta, and K. Raghavachari, J. Ph ys. Chem. A 123, 3543-3550 (2019). http://doi.org/10.1021/acs.jpca.9b01478

    59. 2018

  59. “Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching”, F. C. Parks, Y. Liu, S. Debnath, S. R. Stutsman, K. Raghavachari and A. H. Flood, J. Amer. Chem. Soc. 140, 17711-17723 (2018). http://doi.org/10.1021/jacs.8b10538

  60. "Fragment-Based Approaches for Supramolecular Interactions: Applications to Foldamers and their Complexes with Anions”, S. Debnath, A. Sengupta, and K. Raghavachari, J. Chem. Theory Comput . 14, 6226-6239 (2018). http://doi.org/10.1021/acs.jctc.8b00525

  61. "Hydrogen Evolution from Water Reactions with Molybdenum Sulfide Cluster Anions”, J. Topolski, A. K. Gupta, K. Nickson, K. Raghavachari, and C. C. Jarrold, Int. J. Mass Spec. 434, 193-201 (2018). https://doi.org/10.1016/j.ijms.2018.09.019

  62. “Exploring Protein-Ligand Interactions using the Multilayer Molecules-in-Molecules (MIM) Fragmentation-Based Approach”, B. Thapa, D. Beckett, J. Erickson, and K. Raghavachari, J. Chem. Theory Comput. 14, 5143-5155 (2018). http://dx.doi.org/10.1021/acs.jctc.8b00531

  63. “Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG Conformers”, D. Beckett, T. J. El-Baba, D. E. Clemmer, and K. Raghavachari, J. Chem. Theory Comput. 14, 5406-5418 (2018) http://dx.doi.org/10.1021/acs.jctc.8b00648

  64. “Dynamics of Amphiphile Self-Assembly at the Solution-Solid Interface Reveals Asymmetry in Head/Tail Desorption”, H. D. Castillo, J. M. Espinosa-Duran, J. R. Dobscha, D. C. Ashley, S. Debnath, B. E. Hirsch, S. R. Schrecke, M.-H. Baik, P. J. Ortoleva, K. Raghavachari, A. H. Flood, and S. L. Tait (2018) https://dx.doi.org/10.1039/C8CC04465A

  65. “Anion Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter”, A. Sengupta, Y. Liu, A. H. Flood, and K. Raghavachari, Chem. Eur. J. (2018) https://doi.org/10.1002/chem.201802657

  66. “Redox “Innocence” of Re(I) in Electrochemical CO2 Reduction Catalyzed by Nanographene-Re Complexes”, R. N. Schaugaard, K. Raghavachari, and L.-S. Li, Inorg. Chem. (2018) https://dx.doi.org/10.1021/acs.inorgchem.8b01092

  67. “The Mechanistic Role of Two-State Reactivity in a Molecular MoS2 Edge-Site Analogue for Hydrogen Evolution Electrocatalysis”, R. Schaugaard, C. C. Jarrold, and K. Raghavachari, Inorg. Chem. (2018) https://dx.doi.org/10.1021/acs.inorgchem.8b01184

  68. “Reductive Defluorination of Graphite Monofluoride by Weak, Non-Nucleophilic Reductants Reveals Low-Lying Electron-Accepting Sites”, Y. Liu, B. W. Noffke, X. Gao, Y. Lozovyj, Y. Cui, Y. Fu, K. Raghavachari, A. Siedle, and L.-S. Li, Phys. Chem. Chem. Phys. 20, 14287-14290 (2018). https://dx.doi.org/10.1039/c8cp00384j

  69. “Triple Decker Stacks of Tricarbazole Macrocycles Confer High Fidelity on Complexes with Anti-electrostatic Bisulfate Dimers”, J. R. Dobscha, S. Debnath, R. E. Fadler, E. M. Fatila, M. Pink, K. Raghavachari, A. H. Flood, Chem. Eur. J. (2018) https://doi.org/10.1002/chem.201800827

  70. “Assessments of Fragmentation Strategies on Large Protein Molecules using Multi-Layer Molecules-in-Molecules (MIM) Protocols, B. Thapa, D. Beckett, K. V. Jovan Jose, and K. Raghavachari, J. Chem. Theory Comput. 14, 1383-1394 (2018) https://dx.doi.org/10.1021/acs.jctc.7b01198

  71. “Insight into Ethylene Interactions with Molybdenum Suboxide Cluster Anions from Photoelectron Spectra of Chemifragments”, R. N. Schaugaard, J. E. Topolski, M. Ray, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 148, 054308(1-13) (2018). https://doi.org/10.1063/1.5008264

  72. “Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy (CBH)”, E. Collins, A. Sengupta, D. AbuSalim and K. Raghavachari, J. Phys. Chem. A 122, 1807-1812 (2018). https://dx.doi.org/10.1021/acs.jpca.7b12202

  73. "Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation”, M. Ray, R. Schaugaard, J. E. Topolski, J. O. Kafader, K. Raghavachari, and C. C. Jarrold, J. Phys. Chem. A 122, 41-52 (2018). https://dx.doi.org/10.1021/acs.jpca.7b10798

  74. “Cooperative Formation of Icosahedral Proline Clusters from Dimers”, A. D. Jacobs, K. V. Jovan Jose, R. Horness, K. Raghavachari, M. C. Thielges, and D. E. Clemmer, J. Am. Soc. Mass Spectrom. 29, 95-102 (2018). https://doi.org/10.1007/s13361-017-1833-6

    75. 2017

  75. “Hidden Complexities in the Reaction of H2O2 and HNO Revealed by Ab Initio Quantum Chemical Investigations”, D. Beckett, M Edelmann, J. D. Raff, and K. Raghavachari, Phys. Chem. Chem. Phys. 19, 29549-29560 (2017). https://dx.doi.org/10.1039/c7cp05883g

  76. “Anion Binding in Solution: Beyond the Electrostatic Regime”, Y. Liu, A. Sengupta, K. Raghavachari, A. H. Flood, Chem 3, 1-17 (2017). https://dx.doi.org/10.1016/j.chempr.2017.08.003

  77. “Molecules-in-Molecules Fragment-Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules”, K. V. Jovan Jose and K. Raghavachari, in “Fragmentation: Toward Accurate calculations on Complex Molecular Systems”, Wiley, M. S. Gordon, Ed. (2017). ISBN: 9781119129240

  78. “Charge Redistribution in QM:QM ONIOM Model Systems: A Constrained Density Functional Theory Approach”, D. Beckett, A. Krukau, and K. Raghavachari, Mol. Phys. 115, 2813-2822 (2017). https://dx.doi.org/10.1080/00268976.2017.1333643

  79. "Solving the Density Functional Conundrum: Elimination of Systematic Errors to Derive Accurate Reaction Enthalpies of Complex Organic Reactions”, A. Sengupta and K. Raghavachari, Org. Lett. 19, 2576-2579 (2017). https://dx.doi.org/10.1021/acs.orglett.7b00891

  80. “Temperature-programmed Desorption (TPD) and Density Functional Theory (DFT) Study Comparing Adsorption of Ethyl Halides on the Si(100) Surface”, J. Zhao, B. W. Noffke, K. Raghavachari, and A. V. Teplyakov, J. Phys. Chem. C, 121, 7208−7213 (2017). https://dx.doi.org/10.1021/acs.jpcc.6b12184

  81. “Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 anionic clusters”, C. A. Kumar, A. Saha, and K. Raghavachari, J. Phys. Chem. A 121, 1760-1767 (2017). https://dx.doi.org/10.1021/acs.jpca.6b11879

  82. “A Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 Reduction”, X. Qiao, Q. Li, R. N. Schaugaard, B. W. Noffke, Y. Liu, D. Li, L. Liu, K. Raghavachari, L.-S. Li, J. Am. Chem. Soc. 139, 3934-3937 (2017). https://dx.doi.org/10.1021/jacs.6b12530

  83. “Molecules-in-Molecules Fragment-Based Method for the Evaluation of NMR Chemical Shifts and Incorporation of Solvent Effects”, K. V. Jovan Jose and K. Raghavachari, J. Chem. Theory Comput. 13, 1147-1158 (2017). https://dx.doi.org/10.1021/acs.jctc.6b00922

    84. 2016

  84. “A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon”, B. W. Noffke, Q. Li, K. Raghavachari, and L.-S. Li”, J. Am. Chem. Soc. 138, 13923–13929, (2016). https://dx.doi.org/10.1021/jacs.6b06778

  85. “Molecules-in-Molecules Fragment-Based Method for the Calculation of Chiroptical Spectra of Large Molecules: Vibrational Circular Dichroism and Raman Optical Activity Spectra of Alanine Polypeptides”, K. V. Jovan Jose and K. Raghavachari, Chirality, 28, 755-768 (2016). https://dx.doi.org/10.1002/chir.22651

  86. “A Grotthuss-like Proton Shuttle in the Anomalous C2H3+ Carbocation: Energetic and Vibrational Properties for Isotopologues” J. Li, A. B. Pacheco, K. Raghavachari and S. S. Iyengar, Phys. Chem. Chem. Phys. 18, 29395-29411 (2016). https://dx.doi.org/10.1039/c6cp04450f

  87. “Restricted-Open-Shell G4(MP2)-Type Procedures”, B. Chan, A. Karton, K. Raghavachari, and L. Radom, J. Phys. Chem. A 120, 9299-9304 (2016). https://dx.doi.org/10.1021/acs.jpca.6b09361

  88. “Anions Stabilize Each Other Inside Macrocyclic Hosts”, E. M. Fatila, E. B. Twum, A. Sengupta, M. Pink, J. A. Karty, K. Raghavachari, and A. H. Flood, Angew. Chem. Int. Ed. (2016). https://dx.doi.org/10.1002/anie.201608118

  89. “Hydrogen Evolution from Water using Mo-Oxide Clusters in the Gas Phase: DFT Modeling of a Complete Catalytic Cycle using Mo2O4−/Mo2O5− Cluster Couple”, M. Ray, A. Saha, and K. Raghavachari, Phys. Chem. Chem. Phys. 18, 25687-25692 (2016). https://dx.doi.org/10.1039/c6cp04259g

  90. “Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles”, Y. Liu, A. Singharoy, C. G. Mayne, A. Sengupta, A., K. Raghavachari, K., K. Schulten, and A. H. Flood, J. Am. Chem. Soc. 138, 4843−4851 (2016). https://dx.doi.org/10.1021/jacs.6b00712

  91. "Role of weakly-bound complexes in temperature-dependence and relative rates of MxOy− + H2O (M = Mo, W) reactions”, J. O. Kafader, M. Ray, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 144, 074307(1-9) (2016). https://dx.doi.org/10.1063/1.4941829

  92. “H2S Reactivity on Oxygen Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions”, D. Adhikari and K. Raghavachari, J. Phys. Chem. A. 120, 466-472 (2016). https://dx.doi.org/10.1021/acs.jpca.5b10899

  93. “Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach”, K. V. Jovan Jose and K. Raghavachari, J. Chem. Theory Comput. 12, 585-594 (2016). https://dx.doi.org/10.1021/acs.jctc.5b01127

    94. 2015

  94. “Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism”, Y. Liu, B. W. Noffke, X. Qiao, Q. Li, F. Gao, K. Raghavachari, and L.-S. Li, J. Phys. Chem. Lett. 6, 3645-3649 (2015). https://dx.doi.org/10.1021/acs.jpclett.5b01756

  95. “Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach”, K. V. Jovan Jose, D. Beckett, and K. Raghavachari, J. Chem. Theory Comput. https://dx.doi.org/10.1021/acs.jctc.5b00647

  96. “Breaking the Bottleneck: Accurate Extrapolation to “Gold Standard” CCSD(T) Energies for Large Open Shell Organic Radicals at Reduced Computational Cost”, A. Sengupta, R. O. Ramabhadran, and K. Raghavachari, J. Comp. Chem. https://dx.doi.org/10.1002/jcc.24050

  97. “Molecules-in-Molecules Fragment-Based Method for the Evaluation of Raman Spectra of Large Molecules”, K.V. Jovan Jose and K. Raghavachari, Mol. Phys. (2015).https://dx.doi.org/10.1080/00268976.2015.1074744

  98. “Revealing Electrostatic Cooperativity in Direct >Contact Ion-pair Receptors with Quantitative Experimental and Computational Studies”, B. Qiao, A. Sengupta, Y. Liu, K. P. McDonald, M. Pink, K. Raghavachari, and Amar H. Flood, J. Am. Chem. Soc. (2015).

  99. “Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules”, K. Raghavachari and A. Saha, Chem. Rev. (2015). 115, 5643-5677.

  100. “Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of Low Level of Theory in Fragmentation Methods can be a Crucial Factor”, A. Saha and K. Raghavachari, J. Chem. Theory Comput. 11, 2012-2023 (2015).

  101. “Direct Reduction of Alkyl Halides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen”, L. M. Strawsine, A. Sengupta, K. Raghavachari, and D. G. Peters, ChemElectroChem. 2, 726–736 (2015).

  102. “Oxygen Activation by N-Doped Graphitic Nanostructures”, B. W. Noffke, Q. Li, L.-S. Li, and K. Raghavachari, Mat. Res. Soc. Proceedings, 1725, 164 (2015).

  103. “Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach”, K. V. Jovan Jose and K. Raghavachari, J. Chem. Theory Comput. 11, 950-961 (2015).

    104. 2014

  104. “The Successful Merger of Theoretical Thermochemistry with Fragmentation-based methods in Quantum Chemistry”, R. O. Ramabhadran and K. Raghavachari, Acc. Chem. Res. 47, 3596-3604 (2014).

  105. “Hydroxyl Migration in Heterotrimetallic Clusters: An Assessment of Fluxionality Pathways”, D. Adhikari and K. Raghavachari, J. Phys. Chem. A 118, 11047-11055 (2014).

  106. “Electrostatic Potential-Based Method of balancing Charge Transfer Across ONIOM QM:QM Boundaries”, K. V. Jovan Jose and K. Raghavachari, J. Chem. Theory Comput. 10, 4351-4359 (2014).

  107. “Comparative Study of Water Reactivity to Mo2Oy‾ (y=4,5) and W2Oy‾ (y=4,5) Clusters: A Combined Experimental and Theoretical Investigation”, M. Ray, S. Waller, A. Saha, C. C. Jarrold and K. Raghavachari, J. Chem. Phys. 141, 104310(1-9) (2014).

  108. “Electronic Structures and Water Reactivity of Mixed Metal Sulfide Cluster Anions”, A. Saha and K. Raghavachari, J. Chem. Phys. 141, 074305(1-9) (2014).

  109. “Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals using Connectivity-Based Hierarchy (CBH)”, A. Sengupta and K. Raghavachari, J. Chem. Theory Comput. 10, 4342-4350 (2014).

  110. “Accurate and Computationally Efficient Prediction of Thermochemical Properties of Biomolecules by the Generalized Connectivity-Based-Hierarchy”, A. Sengupta, R. O. Ramabhadran and K. Raghavachari, J. Phys. Chem. B 118, 9631-9643 (2014).

  111. “Reactions of Atomic Hydrogen with the Hydroxide- and Amine-Functionalized Si(100)-2×1 Surface: Accurate Modeling of Hydrogen Abstraction Reactions using DFT”, G. A. Ferguson, R. O. Ramabhadran, C. T-L. Than, R. K. Paradise, and K. Raghavachari, J. Phys. Chem. C 118 (16), pp 8379–8386 (2014).

  112. “C vs N: Which End of the Cyanide Anion is a Better Hydrogen Bond Acceptor?”, R. O. Ramabhadran, Y. Hua, A. H. Flood and K. Raghavachari, J. Phys. Chem. A 118, 7418-7423 (2014).

  113. “An Overlooked yet Ubiquitous Fluoride Congenitor: Binding Bifluoride in Triazolophanes using Computer-Aided Design” R. O. Ramabhadran, Y. Liu, Y. Hua, M. Ciardi, T. Koganti, A. H. Flood and K. Raghavachari, J. Am. Chem. Soc. 136, 5078-5089 (2014).

  114. “Electrocatalytic Oxygen Activation by Carbanion Intermediates of Nitrogen-Doped Graphitic Carbon”, Q. Li, B. Noffke, Y. Wang, B. Menezes, D. Peters, K. Raghavachari, L.-S. Li, J. Am. Chem. Soc. 136, 3358-3361 (2014).

  115. "Electrochemical Reduction of 2-Chloro-N-phenylacetamides at Carbon and Silver Cathodes in Dimethylformamide”, E. Pasciak, A. Sengupta, M. Mubarak, K. Raghavachari, D. Peters, Electrochim. Acta 127, 159-166 (2014).

  116. “Generalized Connectivity-Based-Hierarchy: A Computationally Efficient Route for Accurate Prediction of Thermochemical Properties of Biomolecules”, A. Sengupta, R. O. Ramabhadran and K. Raghavachari, J. Phys. Chem. B.

  117. “Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters”, A. Saha and K. Raghavachari, J. Chem. Theory Comput. 10, 58-67 (2014).

    118. 2013

  118. “Reprint of: A Fifth-Order Perturbation Comparison of Electron Correlation Theories”, K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 589, 37-40 (2013).

  119. “Historical Perspective on: A Fifth-Order Perturbation Comparison of Electron Correlation Theories [Volume 157, Issue 6, 26 May 1989, Pages 479-483]”, K. Raghavachari, Chem. Phys. Lett. 589, 35-36 (2013).

  120. “Hydrogen Evolution from Water through Metal Sulfide Reactions”, A. Saha and K. Raghavachari, J. Chem. Phys. 139, 204301(1-12) (2013).

  121. “New insights on photocatalytic H2 liberation from water using Transition Metal Oxides: A combined Thoeretical and Experimental Study”, R. O. Ramabhadran, J. E. Mann, S. E. Waller, D. W. Rothgeb, C. C. Jarrold, and K. Raghavachari, J. Am. Chem. Soc. 135, 17039-17051 (2013).

  122. “Divalent Pseudoatoms in Cluster Modeling of Si(100) Surfaces”, U. Das, B. C. Gamoke, H. P. Hratchian, and K. Raghavachari, J. Chem. Phys. 139, 164708(1-9) (2013).

  123. “Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules using an Automated Thermochemical Hierarchy” R. O. Ramabhadran and K. Raghavachari, J. Chem. Theory Comput. 9, 3986-3994 (2013).

  124. “Application of the Generalized Connectivity-Based Hierarchy to Bimonomers: Enthalpies of Formation of Cysteine and Methionine”, R. O. Ramabhadran, A. Sengupta and K. Raghavachari, J. Phys. Chem. A 117, 4973-4980 (2013).

  125. “Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures”, A. Karton, B. Chan, K. Raghavachari, and L. Radom, J. Phys. Chem. A 117, 1834-1842 (2013).

  126. “Cluster Model Studies of Atomic Ordering in Group III Sublattice Growth over P-rich InGaP2(001) Surfaces”, B. C. Gamoke and K. Raghavachari, J. Phys. Chem. C 117, 2078-2083 (2013).

  127. "Evaluation of the Heats of Formation of Corannulene and C60 by Means of High-Level Theoretical Procedures”, A. Karton, B. Chan, K. Raghavachari, and L. Radom, J. Phys. Chem. A 117, 1834-1842 (2013).

  128. “Cluster Model Studies of Atomic Ordering in Group III Sublattice Growth over P-rich InGaP2(001) Surfaces”, B. C. Gamoke and K. Raghavachari, J. Phys. Chem. C 117, 2078-2083 (2013).

    129. 2012

  129. "A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface”, B. C. Gamoke, N. J. Mayhall, and K. Raghavachari, J. Chem. Theory Comput. 8, 5132-5136 (2012).

  130. “Atomization Energies of CrO, CrO2 and CrO3: An Extreme Challenge for Black-Box Composite Procedures”, B. Chan, A. Karton, K. Raghavachari, and L. Radom, J. Chem. Theory Comput. 8, 3159-3166 (2012).

  131. “The Many Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for non-disjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules”, N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comput. 8, 2669-2675 (2012).

  132. “Fluxionality in Chemical Reactions of Transition-Metal Oxide Clusters: The Role of Metal, Spin-state and the Reactant Molecule”, R. O. Ramabhadran, E. L. Becher III, A. Chowdhury and K. Raghavachari, J. Phys. Chem. A 116, 7189-7195 (2012).

  133. “Modeling Non-Periodic Adsorpsion on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits”, B. C. Gamoke, N. J. Mayhall, and K. Raghavachari, J. Phys. Chem. C 116, 12048-12054 (2012).

  134. “Connectivity−Based Hierarchy for Theoretical Thermochemistry: Assessment using Wavefunction-Based Methods”, R. O. Ramabhadran and K. Raghavachari, J. Phys. Chem. A 116, 7531-7537 (2012).

  135. “QM/QM Electronic Embedding using Electronic Densities within an ONIOM Framework: Energies and Analytic Gradients”, H. P. Hratchian, A. V. Krukau, P. V. Parandekar, M. J. Frisch, and K. Raghavachari, J. Chem. Phys. 135, 014105 (2011). Erratum: 136, 019902 (2012).

  136. “Photodissociation of Charge Tagged Peptides”, Y. He, R. Parthasarathi, K. Raghavachari, -and J. P. Reilly, J. Am. Soc. Mass Spec. 23, 1182-1190 (2012).

    137. 2011

  137. “Polarized Naphthalimide CH Donors Enhance Cl− Binding within an Aryl-Triazole Receptor”, K. P. McDonald, R. O. Ramabhadran, S. Lee, K. Raghavachari, and A. H. Flood, Org. Lett. 13, 6260-6263 (2011).

  138. “Grating the Mechanistic Pathway to the Elusive 4-Membered Ring Azeteoporphyrin”, D. F. Dye, T. Köpke, R. O. Ramabhadran, K. Raghavachari, and J. M. Zaleski, J. Am. Chem. Soc. 133, 13110-13120 (2011).

  139. “Electrochemical reduction of (1R,2r,3S,4R,5r,6S)-hexachlorocyclohexane (Lindane) at carbon cathodes in dimethylformamide”, J. P. Merz, B. C. Gamoke, M. P. Foley, K. Raghavachari, and D. G. Peters, J. Electroanal. Chem. 660, 121-126 (2011).

  140. “Theoretical Thermochemistry for Organic Molecules: Development of the generalized Connectivity Based Hierarchy (CBH)”, R. O. Ramabhadran and K. Raghavachari, J. Chem. Theory Comp. 7, 2094-2103 (2011).

  141. “From Atomic to Molecular Anions: A Neutral Receptor Captures Cyanide using Strong C−H Hydrogen Bonds”, R. O. Ramabhadran, Y. Hua, Y.-J. Li, A. H. Flood, and K. Raghavachari, Chem. Eur. J. 17, 9123-9129 (2011).

  142. “Gn Theory”, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, Wiley Interdisciplinary Rev-Comp. Mol. Sci. 1, 810-825 (2011).

  143. “Molecules-in-Molecules: A Hybrid-Energy Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials”, N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comp. 7, 1336-1343 (2011).

  144. “Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes” Y. Hua, R. O. Ramabhadran, K. Raghavachari, J. A. Karty, and A. H. Flood, Chem. Comm. 47, 5979-5981 (2011).

  145. “Molybdenum Oxides vs Molybdenum Sulfides: Geometric and Electronic Structures of Mo3Xy− (X=O, S and y=6, 9) Clusters”, N. J. Mayhall, E. L. Becher III, A. Chowdhury, and K. Raghavachari, J. Phys. Chem. A 115, 2291-2296 (2011).

  146. “Insights into Working Principles of Ruthenium Polypyridyl Dye-sensitized Solar Cells from First-Principles Modeling”, F. Labat, I. Ciofini, H. P. Hratchian, M. J. Frisch, K. Raghavachari, and C. Adamo, J. Phys. Chem. C 115, 4297-4306 (2011).

  147. “Aromatic and Aliphatic CH Hydrogen Bonds Fight for Chloride while Competing Alongside Ion Pairing within Triazolophanes”, Y. Hua, R. O. Ramabhadran, E. O. Uduehi, J. A. Karty, K. Raghavachari, and A. H. Flood, Chem. Eur. J. 17, 312-321 (2011).

  148. “First Principles Modeling of the N3/TiO2 Dye-sensitized Solar Cells using a Periodic Approach”, F. Labat, I. Ciofini, H. P. Hratchian, M. J. Frisch, K. Raghavachari, and C. Adamo, J. Phys. Chem. C. 115, 4297–4306 (2011).

    149. 2010 and Earlier

  149. “Assessment of Gaussian-4 Theory for Energy Barriers”, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, Chem. Phys. Lett. 499, 168-172 (2010).

  150. “Effects of the Local Environment on Si–H Stretching Frequencies for the Mixed Coverage X/H:Si(111) Surface (X = F, Cl, Br, & I)”, G. A. Ferguson, D. Aureau, Y. J. Chabal, and K. Raghavachari, J. Phys. Chem. C 114, 17644-17650 (2010).

  151. “Charge Transfer Across ONIOM Boundaries: The Impact of Model System Preparation”, N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comp. 6, 3131-3136 (2010).

  152. "Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters”, R. O. Ramabhadran, N. J. Mayhall, and K. Raghavachari, J. Phys. Chem. Lett., 1, 3066-3071 (2010).

  153. “Multiple Solutions to the Single-Reference CCSD Equations for NiH”, N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comp. 6, 2714-2720 (2010).

  154. “Electrochemistry of Substituted Salen Complexes of Nickel(II):Nickel(I)-catalyzed Reduction of Alkyl and Acetylenic Halides”, M. P. Foley, P. Du, K. J. Griffith, J. A. Karty, M. S. Mubarak, K. Raghavachari, and D. G. Peters, J. Electroanal. Chem. 647, 194-203 (2010).

  155. "ONIOM-based QM:QM electronic embedding method using Lowdin atomic charges: Energies and analytic gradients," N.J. Mayhall, K. Raghavachari, and H.P. Hratchian, J. Chem. Phys. 132, 114107 (2010).

  156. "New Insights into the Vacuum UV Photodissociation of Peptides," R. Parthasarathi, Y. He, J.P. Reilly, and K. Raghavachari, J. Am. Chem. Soc. 132, 1606 (2010).

  157. "Electrochemical reduction of 5-chloro-2-(2,4-dichlorophenoxy)phenol (triclosan) in dimethylformamide," K.N. Knust, M.P. Foley, M.S. Mubarak, S. Skljarevski, K. Raghavachari, and D.G. Peters, J. Electroanalytical Chem. 638, 100 (2010).

  158. "Quaternary Amine-Induced Peptide Degradation via Cyclization," C.T.L. Than, G.A. Ferguson, and K. Raghavachari, J. Phys. Chem. A 114, 481 (2010).

  159. "Extending Molecular Lines on the Si(100)~2x1 Surface: A Theoretical Study of the Effect of Allylic Mercaptan Adsorbates on Radical Chain Reactions," G.A. Ferguson, C.T.L. Than, and K. Raghavachari, J. Phys. Chem. Lett. 1, 679-685 (2010).

  160. "The Structure and Vibrational Spectrum of the Si(111)-H/Cl Surface," G.A. Ferguson, S. Rivillon, Y. Chabal, and K. Raghavachari, J. Phys. Chem. C 113, 21713 (2009).

  161. "First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances," F. Labat, I. Ciofini, H.P. Hratchian, M. Frisch, K. Raghavachari, and C. Adamo, J. Am. Chem. Soc. 131, 14290 (2009).

  162. "Water reactivity with tungsten oxides: H-2 production and kinetic traps," N.J. Mayhall, D.W. Rothgeb, E. Hossain, C.C. Jarrold, and K. Raghavachari, J. Chem. Phys. 131, 144302 (2009).

  163. "Termination of the W2Oy- + H2O/D2O --> W2Oy+1- + H-2/D-2 sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects," D.W. Rothgeb, E. Hossain, N.J. Mayhall, K. Raghavachari, and C.C. Jarrold, J. Chem. Phys. 131, 144306 (2009).

  164. "Line Growth on the H/Si(100)-2 x 1 Surface: Density Functional Study of Allylic Mercaptan Reaction Mechanisms," G.A. Ferguson, C.T.L. Than, and K. Raghavachari, J. Phys. Chem. C 113, 18817 (2009).

  165. "Strong CH-Halide Hydrogen Bonds from 1,2,3-Triazoles Quantified Using Pre-Organized and Shape-Persistent Triazolophanes," I. Bandyopadhyay, K. Raghavachari, and A.H. Flood, Chem. Phys. Chem. 10, 2535 (2009).

  166. "Predicting PH Vibrations of Gas Phase Molecules and Surface-Adsorbed Species Using Bond Length-Frequency Correlations," U. Das and K. Raghavachari, J. Comput. Chem. 30, 1872 (2009).

  167. "Interaction of Lewis Acids with Si(100)-2x1 and Ge(100)-2x1 Surfaces," G.A. Ferguson, U. Das, and K. Raghavachari, J. Phys. Chem. C 113, 10146 (2009).

  168. "Investigation of Gaussian4 Theory for Transition Metal Thermochemistry," N.J. Mayhall, K. Raghavachari, P.C. Redfern, and L.A. Curtiss, J. Phys. Chem. A 113, 5170 (2009).

  169. "Electronic structures of MoWOy- and MoWOy determined by anion photoelectron spectroscopy and DFT calculations," N.J. Mayhall, D.W. Rothgeb, E. Hossain, K. Raghavachari, and C.C. Jarrold, J. Chem. Phys. 130, 124313 (2009).

  170. "Unusual products observed in gas-phase WxOy- + H2O reactions," D.W. Rothgeb, E. Hossain, A.T. Kuo, J.L. Troyer, C.C. Jarrold, N.J. Mayhall, and K. Raghavachari, J. Chem. Phys. 130, 124314 (2009).

  171. "QM/QM electronic embedding using fitted densities: Energies and analytic gradients in an ONIOM framework", H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch, and T. Vreven (2008).

  172. "Divalent pseudoatoms in cluster modeling of Si(100) surfaces", U. Das, H. P. Hratchian, and K. Raghavachari (2008).

  173. "Investigation of G4 theory for transition metal thermochemistry", N. J. Mayhall, K. Raghavachari, P. C. Redfern, and L. A. Curtiss (2008).

  174. "Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations", U. Das and K. Raghavachari (2008).

  175. "Cluster model studies of CuPtB ordering in MOVPE growth of InGaP2(001) surface", I. Bandyopadhyay and K. Raghavachari (2008).PDF

  176. "Al5O4: A Superatom with Potential for New Materials Design", U. Das and K.Raghavachari, J. Chem. Theory. Comput. 4, 2011 (2008).

  177. "Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges", P. V. Parandekar, H. P. Hratchian, and K. Raghavachari, J. Chem. Phys. 129, 145101 (2008).

  178. "Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn",N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, and V. Rassolov, J. Chem. Phys. 128, 144122 (2008).

  179. "Electronic and Vibrational Analysis of Porphyrazine Liquid-Crystalline Structure: Toward Photochemical Phase Switching", D. Dye, K. Raghavachari and Z. M. Zaleski, Inorg. Chim. Acta 361, 1177 (2008).

  180. "In-rich Surface Growth on P-rich InP(001)-(2×1) Surface: Structural and Mechanistic Study", I. Bandyopadhyay and K. Raghavachari, J. Phys. Chem. C 112, 6022 (2008).

  181. "QM/QM Electronic Embedding using Mulliken Atomic Charges. Energies and Gradients in an ONIOM Framework", H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch, and T. Vreven, J. Chem. Phys. 128, 034107 (2008).

  182. "Adsorbate-surface Phonon Interactions in Deuterium-passivated Si(111)-(1×1)", G. A. Ferguson, K. Raghavachari, David J. Michalak and Yves Chabal, J. Phys. Chem. C 112, 1034 (2008).

  183. "Collective Vibrations in Cluster Models for Semiconductor Surfaces: Vibrational Spectra of Acetylenyl and Methylacetylenyl Functionalized Si(111)", G. A. Ferguson and K. Raghavachari, J. Chem. Phys. 127, 194706 (2007).

  184. "Interaction of Water, Methanol, and Ammonia with AlxOy−: A Comparative Theoretical Study of Al5O4− vs. Al3O3−", U. Das and K. Raghavachari, J. Chem. Phys. 127,154310 (2007).

  185. "Gaussian-4 Theory using Reduced Order Perturbation Theory", L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 127, 124105 (2007).

  186. "Phosphine Adsorption on the In-rich InP(001) Surface: Evidence of Surface Dative Bonds at Room Temperature", U. Das, K. Raghavachari, R. L. Woo, and R. F. Hicks, Langmuir 23, 10109 (2007).

  187. "Two Methanes are Better than One: A Density Functional Theory Study of the Reactions of Mo2Oy− (y = 2-5) with Methane", N. J. Mayhall and K. Raghavachari, J. Phys. Chem. A 111, 8211 (2007).

  188. "Gaussian-4 Theory", L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 126, 084108 (2007).

  189. "Catalytic Reduction of 1-iodooctane by Nickel(I) Salen Electrogenerated at Carbon  Cathodes in Dimethylformamide. Effects of Added Proton Donors and a Mechanism  involving  both Metal- and Ligand-centered One-electron  Reduction of Nickel(II) Salen", P. W. Raess, M. S. Mubarak, M. A. Ischay, M. P. Foley, T. B. Jennermann, K. Raghavachari, and D. G. Peters, J. Electroanal. Chem. 603, 124 (2007).

  190. "The emergence of collective vibrations in cluster models: quantum chemical study of the methyl- terminated Si (111) surface", G. A. Ferguson and K. Raghavachari, J. Chem. Phys. 125, 154708 (2006).

  191. "Phosphine and tertiarybutylphosphine adsorption on the indium-rich InP (001)-(2x4) surface", R. L. Woo, U. Das, S. F. Cheng, G. Chen, K. Raghavachari, and R. F. Hicks, Surf. Sci. 600, 4888 (2006).

  192. "Addition of NH3 to Al3O3-", R. B. Wyrwas, C. C. Jarrold, U. Das, and K. Raghavachari, J. Chem. Phys. 124, 201101 (2006).

  193. “Hydrogen-Bonding Interactions in Peptide Nucleic Acid and Deoxyribonucleic Acid: A Comparative Study”, H. E. Herbert, M. D. Halls, H. P. Hratchian, and K. Raghavachari, J. Phys. Chem. B 110, 3336 (2006).

  194. “Al-H bond formation in hydrated aluminum oxide cluster anions”, U. Das and K. Raghavachari, J. Chem. Phys. 124, 021101 (2006).  

  195.  “Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies”, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 123, 124107 (2005).

  196. “Carbon Nanotube Inner Phase Chemistry: The Cl− Exchange SN2 Reaction”, M. D. Halls and K. Raghavachari, Nano Lett. 5, 1861 (2005).

  197. “Chlorination of hydrogen-terminated silicon (111) surfaces”, S. Rivillon, Y. J. Chabal, L. J. Webb, D. J. Michalak, N. S. Lewis, M. D. Halls, and K. Raghavachari, J. Vac. Sci. Technol. A 23, 1100 (2005).

  198. “Comparison of Nickel-Group Metal Cyanides and Acetylides and Their Anions Using Anion Photoelectron Spectroscopy and Density Functional Theory Calculations”, B. Chatterjee, F. A. Akin, C. C. Jarrold, and K. Raghavachari, J. Phys. Chem. A 109, 6880 (2005).

  199. “Structures of Mo2Oy− and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations”, B. L. Yoder, J. T. Maze, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 122, 094313 (2005).

  200. “Probing Occupied States of the Molecular Layer in Au-Alkanedithiol-GaAs Diodes”, J. W. P. Hsu, D. V. Lang, K. W. West, Y. L. Loo, M. D Halls, and K. Raghavachari, J. Phys. Chem. B 109, 5719 (2005).

  201. “Hafnium Oxide and Zirconium Oxide Atomic Layer Deposition: Initial Precursor and Potential Side-Reaction Product Pathways with H/Si(100)-2×1”, R. D. Fenno, M. D. Halls, and K. Raghavachari, J. Phys. Chem. B 109, 4969 (2005).

  202. “Addition of water to Al5O4− determined by anion photoelectron spectroscopy and quantum chemical calculations”, U. Das, K. Raghavachari and C. C. Jarrold, J. Chem. Phys. 122, 14313 (2005).

  203. “Infrared Intensities of ν(Si-H) on H/Si(100)-2×1: Effect of O Incorporation and Agglomeration”, M. D. Halls and K. Raghavachari, J. Phys. Chem. B 108, 19388, (2004).

  204. “Photochemical Stability of Pentacene and a Substituted Pentacene in Solution and in Thin Films”, A. Maliakal, K. Raghavachari, H. Katz, E. Chandross, and T. Siegrist, Chem. Mat. 16, 4980 (2004).

  205. “Quantum chemical studies of semiconductor surface chemistry using cluster models”, K. Raghavachari and M. D. Halls, Mol. Phys, 102, 381 (2004).

  206. “Atomic layer deposition growth reactions of Al2O3 on Si(100)-2×1”, M. D. Halls and K. Raghavachari, J. Phys. Chem. B 108, 4058 (2004).

  207. “Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry: ONIOM Studies of the Atomic Layer Deposition (ALD) of Al2O3 on H/Si(111)”, M. D. Halls and K. Raghavachari, J. Phys. Chem. A 108, 2982 (2004).

  208. “Atomic layer deposition of Al2O3 on H-passivated Si: Al(CH3)2OH surface reactions with H/Si(100)-2×1”, M. D. Halls, K. Raghavachari, M. M. Frank, and Y. J. Chabal, Phys. Rev. B 68, 161302 (2003).

  209. “A comparison of stable carbonyls formed in the gas-phase reaction between group 10 atomic anions and methanol or methoxy radicals: Anion photoelectron spectroscopy and density functional theory calculations on HNiCO−, PdCO−, and PtCO−”, B. Chatterjee, F. A. Akin, C. C. Jarrold, and K. Raghavachari, J. Chem. Phys. 119, 10591 (2003).

  210. “Indium phosphide (001)-2x1: Direct evidence for a hydrogen-stabilized surface reconstruction”, G. Chen, S. F. Cheng, D. J. Tobin, L. Li, K. Raghavachari, and R. F. Hicks, Phys. Rev. B 68, 121303 (2003).

  211. “The microscopic origin of optical phonon evolution during water oxidation of Si(100)”, K.T. Queeney, M. K. Weldon, Y. J. Chabal, and K. Raghavachari, J. Chem. Phys. 119, 2307 (2003).

  212. “Unsymmetrical n-channel semiconducting naphthalene-tetracarboxylic diimides assembled via hydrogen bonds”, H.E. Katz, J. Otsuki, K. Yamazaki, A. Suka, T. Takido, A.J. Lovinger, and K. Raghavachari, Chem. Lett. 32, 508 (2003).

  213. “Atomic Layer Deposition (ALD) of Al2O3 on H-passivated Si: I. Initial surface reaction pathways with H/Si(100)-2x1”, M.D. Halls and K. Raghavachari, J. Chem. Phys. 118, 10221 (2003).

  214. "Hydrogen adsorption on the indium-rich indium phosphide (001) surface: a novel way to produce bridging In-H-In bonds", K. Raghavachari, R.F. Hicks, Q. Fu, G. Chen, L. Li, C.H. Li , and D.C. Law, J. Amer. Chem. Soc. 124, 15119 (2002).

  215. "Silanone (Si=O) on Si(100): intermediate for initial silicon oxidation", Y.J. Chabal, K. Raghavachari, X. Zhang, and E. Garfunkel, Phys. Rev. B 66, 161315 (2002).

  216. "Gaussian-3 and related methods for accurate thermochemistry", L.A. Curtiss and K. Raghavachari, Theor. Chem. Acc. 108, 61 (2002).

  217. "Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies", L.A. Curtiss, P.C. Redfern, K. Raghavachari, and J.A. Pople, Chem. Phys. Lett. 359, 390 (2002).

  218. "In situ vibrational study of SiO2/liquid interfaces", H. Fukidome, O. Pluchery, K.T. Queeney, Y. Caudano, K. Raghavachari, M.K. Weldon, E.E. Chaban, S.B. Christman, H. Kobayashi, and Y.J. Chabal, Surf. Sci. 502, 498 (2002).

  219. "Assessment of parametrized core correlation schemes in Gaussian-3 theory", P.C. Redfern, L.A. Curtiss, and K. Raghavachari, Mol. Phys. 100, 783 (2002).

  220. "The Surface Science of Semiconductor Processing: Gate Oxides in the Ever-Shrinking Transistor", M.K. Weldon, K.T. Queeney, J. Eng, Jr., K. Raghavachari, and Y.J. Chabal, Surf. Sci. 500, 859 (2002).

  221. "Hydrogen Adsorption on Phosphorus-Rich (2x1) Indium Phosphide (001)", Q. Fu, E. Negro, G. Chen, D.C. Law, C.H. Li, R.F. Hicks, and K. Raghavachari, Phys. Rev. B 65, 075318 (2002).

  222. "Applications of Infrared Absorption Spectroscopy to the Microelectronics Industry", Y.J. Chabal and K. Raghavachari, Surf. Sci. 502, 41 (2002).

  223. "Optical properties of point defects in SiO2 from time-dependent density functional theory", K. Raghavachari and G. Pacchioni, J. Chem. Phys. 116, 825 (2002).

  224. "Quantum-Chemical Methods for Accurate Theoretical Thermochemistry", K. Raghavachari and L.A. Curtiss, in Quantum-Mechanical Prediction of Thermochemical Data, J. Cioslowski (Ed.), Kluwer, Dordrecht (2001), pp 67-98.

  225. "First-Principles Quantum Chemical Investigations of Silicon Oxidation", K. Raghavachari, in Fundamental Aspects of Silicon Oxidation, Y.J. Chabal, (Ed.), Springer, Berlin (2001), pp 127-141.

  226. "Thiophene-phenylene and thiophene-thiazole oligomeric semiconductors with high field-effect transistor on/off ratios", X. M. Hong, H. E. Katz, A. J. Lovinger, B. C. Wang, and K. Raghavachari, Chem. Mat. 13, 4686 (2001).

  227. "Water-saturated Si(100)-(2x1): Kinetic Monte Carlo simulations of thermal oxygen incorporation", A. Esteve, Y. J. Chabal, K. Raghavachari, M. K. Weldon, K. T. Queeney, and M. D. Rouhani, J. Appl. Phys. 90, 6000 (2001).

  228. "Raman and fluorescence spectra of size-selected, matrix-isolated C14 and C18 neutral carbon clusters", G. A. Rechtsteiner, C. Felix, A. K. Ott, O. Hampe, R. P. Van Duyne, M. F. Jarrold, and K. Raghavachari", J. Phys. Chem. A, 105, 3029 (2001).

  229. "Photoabsorption of dioxasilyrane and silanone groups at the surface of silica", K. Raghavachari and G. Pacchioni, J. Chem. Phys. 114, 4657 (2001).

  230. "Role of interdimer interactions in NH3 dissociation on Si(100)-(2 x 1)", K. T. Queeney, Y. J. Chabal, and K. Raghavachari, Phys. Rev. Lett. 86, 1046 (2001).

  231. "On comparison of experimental thermochemical data with G3 theory", L. A. Curtiss, K. Raghavachari, P. C. Redfern, G. S. Kedziora, and J. A. Pople, J. Phys. Chem. A, 105, 227 (2001).

  232. "Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets", L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 114, 108 (2001).

  233. "Si-H bending modes as a probe of local chemical structure: Thermal and chemical routes to decomposition of H2O on Si(100)-(2x1)", M. K. Weldon, K. T. Queeney, A. B. Gurevich, B. B. Stefanov, Y. J. Chabal, and K. Raghavachari, J. Chem. Phys. 113, 2440 (2000).

  234. "Assessment of Gaussian-3 and density functional theories for enthalpies of formation of C1-C16 alkanes", P. C. Redfern, P. Zapol, L. A. Curtiss, and K. Raghavachari, J. Phys. Chem. A, 104, 5850 (2000).

  235. "Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems", K. Raghavachari A. Pasquarello, J. Eng, and M. S. Hybertsen, Appl. Phys. Lett. 76, 3873 (2000).

  236. "Assessment of Gaussian-3 and density functional theories for a larger experimental test set", L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000).

  237. "Perspective on ";Density functional thermochemistry. III. The role of exact exchange"; by A. D. Becke, J Chem Phys 98, 5648 (1993)", K. Raghavachari, Theor. Chem. Acc. 103, 361 (2000).

  238. "A New Structural Model for Si/SiO2 Interfaces Derived from Spherosiloxane Clusters: Implications for Si 2p Photoemission Spectroscopy", K. Raghavachari and J. Eng, Jr., Phys. Rev. Lett. 84, 935 (2000).

  239. "Gaussian-3 Theory Using Scaled Energies", L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 1125 (2000).

  240. "Photoabsorption of the Peroxide Linkage Defect in Silicate Glasses", B. B. Stefanov and K. Raghavachari, J. Chem. Phys. 111, 8039 (1999).

  241. "Spectroscopic Studies of H-Decorated Interstitials and Vacancies in Thin-Film Silicon Exfoliation", Y. J. Chabal, M. K. Weldon, Y. Caudano, B. B. Stefanov, and K. Raghavachari, Physica B 274, 152 (1999).

  242. "Gaussian-3 Theory: A Variation Based on Third-Order Perturbation Theory and an Assessment of the Contribution of Core-Related Correlation", L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Chem. Phys. Lett. 313, 600 (1999).

  243. "Gaussian-3 Theory Using Coupled-Cluster Energies", L. A. Curtiss, K. Raghavachari, P. C. Redfern, A. G. Baboul, and J. A. Pople, Chem. Phys. Lett. 314, 101 (1999).

  244. "Mechanistic Studies of Silicon Oxidation", M. K. Weldon, K. T. Queeney, Y. J. Chabal, B. B. Stefanov, and K. Raghavachari, J. Vac. Sci. Tech. B 17, 1795 (1999).

  245. "Silicon Oxidation and Ultra-Thin Oxide Formation on Silicon Studied by Infrared Absorption Spectroscopy", K. T. Queeney, Y. J. Chabal, M. K. Weldon, and K. Raghavachari, Phys. Stat. Sol. A 175, 77 (1999).

  246. "Structures and Coalescence Behavior of Size-Selected Silicon Nanoclusters Studied by Surface-Plasmon-Polariton Enhanced Raman Spectroscopy", E. Honea, A. Ogura, D. R. Peale, C. Felix, C. A. Murray, K. Raghavachari, W. O. Springer, M. F. Jarrold, and W. L. Brown, J. Chem. Phys. 110, 12161 (1999).

  247. "Gaussian-3 Theory Using Density Functional Geometries and Zero-Point Energies", A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Raghavachari, J. Chem. Phys. 110, 7650 (1999).

  248. "Gaussian-3 Theory Using Reduced Møller-Plesset Order", L. A. Curtiss, P. C. Redfern, K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).

  249. "Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 Theory", B. Ruscic, J. V. Michael, P. C. Redfern, L. A. Curtiss, and K. Raghavachari, J. Phys. Chem. A 102, 10889 (1998).

  250. Comment on ";Assessment of Complete Basis Set Methods for Calculation of Enthalpies of Formation", J. A. Montgomery, M. J. Frisch, J. W. Ochterski, G. A. Petersson, K. Raghavachari, and V. G. Zakrzewski, J. Chem. Phys. 109, 6505 (1998).

  251. "Raman Spectra and Calculated Vibrational Frequencies of Size-Selected C16, C18, and C20 Clusters", K. Ott, G. A. Rechtsteiner, C. Felix, O. Hampe, M. F. Jarrold, J. P. Van Duyne, K. Raghavachari,  J. Chem. Phys. 109, 9652 (1998).

  252. "Heterogeneous Nucleation of Oxygen on Silicon: Hydroxyl-Mediated Inter-Dimer Coupling on (2×1)", A. B. Gurevich, B. B. Stefanov, M. K. Weldon, Y. J.-Si(100) Chabal, and K. Raghavachari, Phys. Rev. B 58, R13434 (1998).

  253. "Gaussian-3 (G3) Theory for Molecules Containing First and Second-Row Atoms", L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople, J. Chem. Phys. 109, 7764 (1998).

  254. "Pathways for Initial Water-Induced Oxidation of Si(100)", B. B. Stefanov and K. Raghavachari,  Appl. Phys. Lett. 73, 824 (1998).

  255. "Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities", L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).

  256. "Silicon Epoxides: Unexpected Intermediate During Silicon Oxide Formation", B. B. Stefanov, A. B. Gurevich, M. K. Weldon, K. Raghavachari, and Y. J. Chabal, Phys. Rev. Lett. 81, 3908 (1998).

  257. "An Infrared Study of H8Si8O12 Cluster Adsorption on Si(100) Surfaces", J. Eng, K. Raghavachari, L. M. Struck, Y. J. Chabal, B. E. Bent,  M. M. Banaszak-Holl, F. R. McFeely, A. M. Michaels, G. W. Flynn,  S. B. Christman, E. E. Chaban, G. P. Williams, K. Radermacher, and S. Mantl, J. Chem. Phys. 108, 8680 (1998).

  258. "Assessment of Complete Basis Set Methods for Calculation of Enthalpies of Formation", L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692 (1998).

  259. "Gaussian-2 (G2) Theory", L. A. Curtiss and K. Raghavachari, in Encyclopedia of Computational Chemistry, John Wiley & Sons, Inc. (1998).

  260. "Initial H22×1", M. K. Weldon, B.-O-induced Oxidation of Si(100) B. Stefanov, K. Raghavachari, and Y. J. Chabal, Phys. Rev. Lett. 79, 2851 (1997).

  261. "Investigation of the Use of B3LYP Zero-Point Energies and Geometries in the Calculation of Enthalpies of Formation", L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Chem. Phys. Lett. 270, 419 (1997).

  262. "Oxidation 2×1: Thermodynamics of Oxygen Insertion and Migration",-of Si(100) B. B. Stefanov and K. Raghavachari, Surf. Sci. 389, L1159 (1997).

  263. "Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities", L. A. Curtiss and K. Raghavachari, in Computational Thermochemistry, American Chemical Society publications (1997).

  264. "Cluster Models for the Photoabsorption of Divalent Defects in Silicate Glasses: Basis Set and Cluster Size Dependence", B. B. Stefanov and K. Raghavachari, Appl. Phys. Lett. 71, 770 (1997).

  265. "Photoabsorption of the Neutral Oxygen Vacancy in Silicate and Germanosilicate Glasses: First-Principles Calculations", B. B. Stefanov and K. Raghavachari, Phys. Rev. B 56, 5035 (1997).

  266. "Accurate Density Functional Thermochemistry for Larger Molecules", K. Raghavachari, B. B. Stefanov and L. A. Curtiss, Mol. Phys. 91, 555 (1997).

  267. "A Vibrational Study of Ethanol Adsorption on Si(100)"; J. Eng, K. Raghavachari, L. M. Struck, Y. J. Chabal, B. E. Bent, G. W. Flynn, S. B. Christman, E. E. Chaban, G. P. Williams, K. Radermacher and S. Mantl, J. Chem. Phys. 106, 9889 (1997).

  268. "Accurate Thermochemistry for Larger Molecules: Gaussian-2 Theory with Bond Separation Energies", K. Raghavachari, B. B. Stefanov and L. A. Curtiss, J. Chem. Phys. 106, 6764 (1997).

  269. "Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation", L. A. Curtiss, K. Raghavachari, P. C. Redfern and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).

  270. "Photoabsorption and Photoluminescence of Divalent Defects in Silicate and Germanosilicate Glasses: First-Priciples Calculations", L. Zhang and K. Raghavachari, Phys. Rev. B 55, 15993 (1997).

  271. "Vibrational Study of Silicon Oxidation: H2O on Si(100)"; L. M. Struck, J. Eng, B. E. Bent, Y. J. Chabal, S. B. Christman, E. E. Chaban, K. Raghavachari, A. E. White, G. P. Williams, K. Radermacher, and S. Mantl, Surf. Sci. 380, 444 (1997).

  272. "Electron Correlation Effects in Molecules", K. Raghavachari and J. B. Anderson, J. Phys. Chem. 100, 12960 (1996).

  273. "Structure and Stability of Molecular Carbon: Importance of Electron Correlation", J. C. Grossman, L. Mitas, and K. Raghavachari, Phys. Rev. Lett. 75, 3870 (1995), Erratum 76, 1006 (1996).

  274. "Electronic Structure of the Fulleroids: Homoconjugation in Bridged C60 Derivatives", R. C. Haddon and K. Raghavachari, Tetrahedron 52, 5207 (1996).

  275. "Vibrational Interactions at Surfaces: H2O on Si(100)", K. Raghavachari, Y. J. Chabal, and L. M. Struck, Chem. Phys. Lett. 252, 230 (1996).

  276. "Silicon Surface Chemistry by IR Spectroscopy in the Mid- to Far-IR Region: H2O and Ethanol on Si(100)", L. M. Struck, J. Eng, B. E. Bent, Y. J. Chabal, G. P. Williams, A. E. White, S. B. Christman, E. E. Chaban, K. Raghavachari, G. W. Flynn, K. Radermacher, and S. Mantl, Mat. Res. Soc. Symp. Proc. 386, 395 (1995).

  277. "Si3Si-7. Experimental and Theoretical Infrared Spectra."; S. Li, R. J. Van Zee, W. Weltner, and K. Raghavachari, Chem. Phys. Lett. 243, 275 (1995).

  278. "Gaussian-2 Theory: Use of Higher Level Correlation Methods, Quadratic Configuration Interaction Geometries, and Second-Order Møller-Plesset Zero-Point Energies", L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 103, 4192 (1995).

  279. "Theoretical Investigations on Electron Trap Generation by Fluorine Atoms in SiO2 Film", A. Yokozawa, K. Hirose, A. Ishitani, M. Kamoshida, S. Hillenius, G. Gilmer and K. Raghavachari, J. Appl. Phys. 66, 2658 (1995).

  280. "Reactions of Divalent Ge in Hydrogen Loaded Germanosilicate Optical Fibers: Identification of a New Monohydride Defect", L. Zhang and K. Raghavachari, Appl. Phys. Lett. 66, 2658 (1995).

  281. "Microscopic Reaction Mechanisms in Hydrogen Loaded Germanosilicate Fibers: Formation of Divalent Ge Defects", B. L. Zhang and K. Raghavachari, Phys. Rev. B 51, 7946 (1995).

  282. "Accurate Theoretical Studies of Small Elemental Clusters", K. Raghavachari and L. A. Curtiss, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer Academic Publishers, 1995.

  283. "Calculation of accurate bond energies, electron affinities, and ionization energies", L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, S. R. Langhoff, Ed., Kluwer Academic Publishers, 1995, p. 139.

  284. "Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques", K. Raghavachari and L. A. Curtiss, in Modern Electronic Structure Theory, D. R. Yarkony, Ed., World Scientific Publishing, 1995, p. 991.

  285. "First-Principles Study of the Thermal Reactions of H2 with Germanosilicate Optical Fibers", K. Raghavachari and B. L. Zhang, J. Noncryst. Solids 180, 80 (1994).

  286. "Mechanisms and Energetics of the Reactions of Si+ with CH3-SiH3", K. Nguyen, M. S. Gordon, and K. Raghavachari, J. Phys. Chem. 98, 6704 (1994).

  287. "Exohedral and Endohedral Isomers of C60O: Interconversion by a Window Mechanism", K. Raghavachari, in Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, K. M. Kadish and R. S. Ruoff, Eds., 1994, pp 205-212.

  288. "Theoretical Studies of Clustering Reactions: Sequential Reactions of SiHn+ 3) with Silane", K. Raghavachari, in-(n=0 Advances in Metal and Semiconductor Clusters. Volume 2: Cluster Reactions., M. Duncan, Ed., World Scientific Publishers, 1994, pp 57-85.

  289. "Raman Spectroscopy of Size-Selected, Matrix Isolated Si Clusters", Ogura, E. C. Honea, C. A. Murray, K. Raghavachari, W. O. Sprenger, M. F. Jarrold, and W. L. Brown, Mat. Res. Soc. Symp. Proc. (1994).

  290. "Isomers of C24: Density Functional Studies Including Gradient Corrections", K. Raghavachari, B. Zhang, J. A. Pople, B. G. Johnson, and P. M. W. Gill, Chem. Phys. Lett. 220, 385 (1994).

  291. "The Accurate Determination of Enthalpies of Formation", L. A. Curtiss, K. Raghavachari, and J. A. Pople, Chem. Phys. Lett. 214, 183 (1993).

  292. "Isomers of C20: Dramatic Effect of Gradient Corrections in Density Functional Theory", K. Raghavachari, D. L. Strout, G. K. Odom, G. E. Scuseria, J. A. Pople, B. G. Johnson, and P. M. W. Gill, Chem. Phys. Lett. 214, 357 (1993).

  293. "Raman Spectra of Size-Selected Silicon Clusters and Correlation with their Calculated Structures", E. C. Honea, A. Ogura, C. A. Murray, K. Raghavachari, W. O. Sprenger, M. F. Jarrold, and W. L. Brown, Nature 366, 42 (1993).

  294. "The H Vibrational Spectrum of Vicinal-Role of Kinks in the Si -Si(111)<1¯1¯ 2> Surfaces", P. Jakob, Y. J. Chabal, and K. Raghavachari, J. Elec. Spec. and Rel. Phenom. 64/65, 59 (1993).

  295. "The Influence of HF, OH-, and Dissolved O2 in Silicon Surface Chemical Cleaning", G. S. Higashi, Y. J. Chabal, K. Raghavachari, R. S. Becker, M. P. Green, K. Hanson, T. Boone, J. H. Eisenberg, S. F. Shive, G. N. DiBello, and K. L. Fulford, Proceedings of the 4th International Symposium on ULSI Science and Technology, (1993).

  296. "First-Principles Study of the Etching Reactions of HF and H2O with Si/SiO2 Surfaces", K. Raghavachari, G. S. Higashi, Y. J. Chabal, and G. W. Trucks, Mat. Res. Soc. Symp. Proc. 315, 437 (1993).

  297. "Isomers of C78: Competition Between Electronic and Steric Factors", K. Raghavachari and C. M. Rohlfing, Chem. Phys. Lett. 208, 436 (1993).

  298. "Fullerene Derivatives: Comparative Theoretical Study of C60O and C60CH2",  K. Raghavachari and C. Sosa, Chem. Phys. Lett. 209, 223 (1993).

  299. "Electrostatic Potential, Polarization, Shielding, and Charge Transfer in Endohedral Complexes of the C60, C70, C76, C78, C82, and C84 Clusters"; J. Cioslowski and K. Raghavachari, J. Chem. Phys. 98, 8734 (1993).

  300. "Discrete Nature of the Homogeneity on Stepped H/Si(111) Surfaces: Spectroscopic Identification of Individual Terrace Sizes", P. Jakob, Y. J. Chabal, K. Raghavachari, and S. B. Christman, Phys. Rev. B. 47, 6839 (1993).

  301. "Gaussian-2 Theory Using Reduced Møller-Plesset Orders", L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).

  302. "Imperfections on the Chemically Prepared, Ideally Terminated Si(111)-(1x1)", P. Jakob, Y. J. Chabal, K. Raghavachari, P. Dumas, and S. B. Christman, Surface Sciencem 285, 251 (1993).

  303. "Electronic and Geometric Structure of C72", K. Raghavachari, Z. Phys. D 26, S261 (1993).

  304. "Stress Relaxation and Surface Stress at H-Terminated Vicinal Si(111)", K. Raghavachari, P. Jakob, and Y. J. Chabal, Chem. Phys. Lett. 206, 156 (1993).

  305. "Infrared Spectroscopy of H-Terminated Silicon Surfaces", Y. J. Chabal, A. L. Harris, K. Raghavachari, and J. C. Tully, Int. J. Mod. Phys. B. 7, 1031 (1993).

  306. "Electronic Structure of the Fullerenes: Carbon Allotropes of Intermediate Hybridization", R. C. Haddon and K. Raghavachari, Buckminsterfullerenes, W. E. Billups and M. A. Ciufolini, Eds., VCH Publishers, 1993, pp 185-196.

  307. "Theoretical Study of Ga4As4, Al4P4, and Mg4S4 Clusters", M. A. Al-Laham and K. Raghavachari, J. Chem. Phys. 98, 8770 (1993).

  308. "Structural Isomers of C70"; K. Raghavachari, Mat. Res. Soc. Symp. Proc. 270, 287 (1992).

  309. "Structures of Si10: Are there Conventionally Bonded Low-Energy Isomers?", K. Raghavachari and C. M. Rohlfing, Chem. Phys. Lett. 198, 521 (1992).

  310. "Ground State of C70O: Oxygen Bridging at the Equatorial Belt", K. Raghavachari and C. M. Rohlfing, Chem. Phys. Lett. 197, 495 (1992).

  311. "Fullerene Derivatives: Structures and Stabilities of C60O  and C70O", K. Raghavachari, Int. J. Mod. Phys. B 6, 3821 (1992).

  312. "Structure of C60O: Unexpected Ground State Geometry", K. Raghavachari, Chem. Phys. Lett. 195, 221 (1992).

  313. "Ground State of C84: Two Almost Degenerate Isomers", K. Raghavachari, Chem. Phys. Lett. 190, 397 (1992).

  314. "Defective Buckyballs: Alternative Structural Isomers of C60"; K. Raghavachari and C. M. Rohlfing, Mat. Res. Soc. Symp. Proc. 247, 327 (1992).

  315. "Binding Energies and Electron Affinities of Small Silicon Clusters Sin (n=2-5)", L. A. Curtiss, P. W. Deutsch, and K. Raghavachari, J. Chem. Phys. 96, 6868 (1992).

  316. "On the Structures and Stabilities of Small Mixed Clusters", K. Raghavachari and M. A. Al-Laham, in Physics and Chemistry of Finite Systems: From Clusters to Crystals,  P. Jena, Ed., Kluwer Academic Publishers, 1992, pp 639-644.

  317. "Kinetic Model of the Chemical Etching of Si(111) Surfaces by Buffered HF Solutions",  P. Jakob, Y. J. Chabal, K. Raghavachari, R. S. Becker, and A. J. Becker, Surface Science 275, 407 (1992).

  318. "Electronic Structures and Photoelectron Spectroscopy of Si3- and Si4-", C. M. Rohlfing and K. Raghavachari, J. Chem. Phys. 96, 2114 (1992).

  319. "Imperfect Fullerene Structures. Isomers of C60", K. Raghavachari and C. M. Rohlfing, J. Phys. Chem. 96, 2463 (1992).

  320. "Theoretical Study of Small Aluminum Phosphide and Magnesium Sulfide Clusters", M. A. Al-Laham, G. W. Trucks, and K. Raghavachari, J. Chem. Phys. 96, 1137 (1992).

  321. "Sequential Reactions of SiH2+ with Silane: A Theoretical Study", K. Raghavachari, J. Chem. Phys. 96, 4440 (1992).

  322. "Lineshape H Stretching Mode of the Ideally H-Terminated Si(111)-Analysis of the Si Surface: The Role of Dynamical Dipole Coupling", P. Jakob, Y. J. Chabal, and K. Raghavachari, Chem. Phys. Lett. 187, 325 (1991).

  323. "Superconductivity in the Fullerenes", M. Varma, J. Zaanen, and K. Raghavachari, Science 254, 989 (1991).

  324. "Theoretical Study of Small Gallium Arsenide Clusters", M. A. Al-Laham and K. Raghavachari, Chem. Phys. Lett. 187, 13 (1991).

  325. "Sequential Clustering Reactions of SiH+ with Silane: An Ab Initio Molecular Orbital Study", K. Raghavachari, J. Chem. Phys. 95, 7373 (1991).

  326. "Structures and Vibrational Frequencies of C60, C70, and C84", K. Raghavachari and C. M. Rohlfing, J. Phys. Chem. 95, 5768 (1991).

  327. "Theoretical Study of Si2Hn (n=0-6) and  Si2Hn+ (n=0-7): Appearance Potentials,  Ionization Potentials, and Enthalpies of Formation", L. A. Curtiss, K. Raghavachari, P. W. Deutsch, and J. A. Pople, J. Chem. Phys. 95, 2433 (1991).

  328. "Theoretical Study of the Reaction Mechanism for the Interaction of Si+ with Disilane", M. A. Al-Laham and K. Raghavachari, J. Chem. Phys. 95, 2560 (1991).

  329. "Electron Correlation Techniques in Quantum Chemistry: Recent Advances", K. Raghavachari, Annu. Rev. Phys. Chem. 42, 615 (1991).

  330. "Experimental and Theoretical Determination of the Magnetic Susceptibility of C60 and C70"; R. C. Haddon, L. F. Schneemeyer, J. V. Waszczak, S. H. Glarum, R. Tycko, G. Dabbagh, A. R. Kortan, A. J. Muller, A. M. Mujsce, M. J. Rosseinsky, S. M. Zahurak, A. V. Makhija, F. A. Thiel, K. Raghavachari, E. Cockayne, and V. Elser, Nature, 350, 46 (1991).

  331. "Mechanism of HF etching of Silicon Surfaces: Reply to Comment by Sacher and Yelon", G. W. Trucks, K. Raghavachari, G. S. Higashi, and Y. J. Chabal, Phys. Rev. Lett. 66, 1648 (1991).

  332. "Gaussian-2 Theory for Molecular Energies of First- and Second-Row Compounds", L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).

  333. "Electronic Structures of the Negative Ions  Si2-Si-10-: Electron Affinities of Small Silicon Clusters", K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 94, 3670 (1991).

  334. "Structures and Stabilities of Sulfur Clusters", K. Raghavachari, C. M. Rohlfing, and J. S. Binkley, J. Chem. Phys. 93, 5862 (1990).

  335. "Gaussian-1 Theory of Molecular Energies for Second-Row Compounds", L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).

  336. "Harmonic Force Field and Raman Scattering Intensity Parameters of n-Butane", W. F. Murphy, J. M. Fernandez-Sanchez, and K. Raghavachari, J. Phys. Chem. 95, 1124 (1991).

  337. "Theoretical Study of C3, C3-, and C3+", K. Raghavachari, Chem. Phys. Lett. 171, 249 (1990).

  338. "Mechanism of HF etching of Silicon Surfaces: A Theoretical Understanding of Hydrogen Passivation", G. W. Trucks, K. Raghavachari, G. S. Higashi, and Y. J. Chabal,  Phys. Rev. Lett. 65, 504 (1990).

  339. "Coupled Cluster Approach or Quadratic Configuration Interaction: Reply to Comment by Paldus, Cizek and Jeziorski", K. Raghavachari, M. Head-Gordon, and J. A. Pople, J. Chem. Phys. 93, 1486 (1990).

  340. "Size-consistent Brueckner Theory Limited to Double and Triple Substitutions", K. Raghavachari, J. A. Pople, E. S. Replogle, M. Head-Gordon, and N. C. Handy, Chem. Phys. Lett. 167, 115 (1990).

  341. "Molecular Orbital Studies on Cyclic Sulfur Clusters: S6 - S12", K. Raghavachari, C. M. Rohlfing, and J. S. Binkley, Int. J. Mass Spec. Ion Proc. 102, 313 (1990).

  342. "Fifth Order Møller-Plesset Perturbation Theory: Comparison of Existing Correlation Methods and Implementation of New Methods Correct to Fifth Order", K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).

  343. "A Theoretical Study of Small Silicon Clusters Using an Effective Core Potential", C. M. Rohlfing and K. Raghavachari, Chem. Phys. Lett. 167, 559 (1990).

  344. "Size-consistent Brueckner Theory Limited to Double Substitutions", N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989).

  345. "The Structure of the 2-Butyl Cation. H-Bridged or Methyl Bridged?", J. W. D. M. Carneiro, P. v. R. Schleyer, W. Koch, and K. Raghavachari, J. Am. Chem. Soc. 112, 4066 (1990).

  346. "Highly Correlated Systems. Structure and Harmonic Force Field of F2O2", K. Raghavachari and G. W. Trucks, Chem. Phys. Lett. 162, 511 (1989).

  347. "Hyperconjugative Distortions and the Cyclopentyl Cation Structure", P. v. R. Schleyer, J. W. d. M. Carneiro, W. Koch, and K. Raghavachari, J. Am. Chem. Soc. 111, 5475 (1989).

  348. "Theoretical Studies on Silicon Clusters", K. Raghavachari, Phase Trans. 24-26, 61 (1990).

  349. "Theoretical Studies of Clustering Reactions. Sequential Reactions of SiH3+ with Silane", K. Raghavachari, J. Chem. Phys. 92, 452 (1990).

  350. "Ideal Hydrogen Termination of the Si(111) Surface", G. S. Higashi, Y. J. Chabal, G. W. Trucks and K. Raghavachari, Appl. Phys. Lett. 56, 656 (1990).

  351. "Mechanism of Surface Selectivity in Aluminum Chemical Vapor Deposition", G. S. Higashi, K. Raghavachari and M. L. Steigerwald, J. Vac. Sci. Tech. B8, 103 (1990).

  352. "Reply to Comment on: Coupled Cluster Approach or Quadratic Configuration Interaction", J. A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys. 93, 1486 (1990).

  353. "Highly Correlated Systems. Ionization Energies of First Row Transition Metals Zn", K. Raghavachari and G. W. Trucks, J. Chem. Phys.-Sc 91, 2457 (1989).

  354. "A Fifth Order Perturbation Comparison of Electron Correlation Theories", K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).

  355. "The Radical Cation(s) of (Hexamethyl-) Prismane: Ab Initio Calculations and Nuclear Spin Polarization Results", K. Raghavachari and H. D. Roth, J. Am. Chem. Soc. 111, 7132 (1989).

  356. "Gaussian-1 Theory: A General Procedure for Prediction of Molecular Energies", J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari and  L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).

  357. "Lithium Bond: H3N--LiOH and H2O--LiNH2 Complexes and their Interconversions", A.-M. Sapse and K. Raghavachari, Chem. Phys. Lett. 158, 213 (1989).

  358. "Highly Correlated Systems. Excitation Energies of First Row Transition Metals Cu", K. Raghavachari and G. W. Trucks, J. Chem. Phys. 91, 1062 (1989).

  359. "Highly Correlated Systems. Structure, Binding Energy and Harmonic Vibrational Frequencies of Ozone", K. Raghavachari, G. W. Trucks, J. A. Pople and E. Replogle, Chem. Phys. Lett. 158, 207 (1989).

  360. "Infrared Spectroscopy of Si(111) and Si(100) Surfaces after HF Treatment: Hydrogen Termination and Surface Morphology", Y. J. Chabal, G. S. Higashi, and K. Raghavachari, MRS Proceedings of Symposium on Chemical Perspectives of Microelectronic Materials, 1989.

  361. "Quadratic Configuration Interaction Method: Recent Applications and Comparison with Other Correlation Techniques", K. Raghavachari, J. A. Pople and M. Head-Gordon, Lecture Notes in Chemistry, Vol. 52, Springer-Verlag, Berlin 1989, pp 215-232.

  362. "Infrared Spectroscopy of Si(100) and Si(111) Surfaces after HF Treatment: Hydrogen Termination and Surface Morphology", Y. J. Chabal, G. S. Higashi and K. Raghavachari, J. Vac. Sci. and Tech. A7, 2104 (1989).

  363. "Theoretical Studies on Carbon and Silicon Clusters: Comparison of the Structures and Stabilities of Neutral and Ionic Forms", K. Raghavachari, Z. Phys. D 12, 61 (1989).

  364. "Corrections to Correlation Energies Beyond Fourth Order Møller-Plesset Perturbation Theory. Contributions of Single, Double and Triple Substitutions", J. A. Pople, M. Head-Gordon and K. Raghavachari, Int. J. Quant. Chem. (1989).

  365. "Infrared Spectroscopy of Si(111) Surfaces after HF Treatment: Hydrogen Termination and Surface Morphology", V. A. Burrows, Y. J. Chabal, G. S. Higashi, K. Raghavachari and S. B. Christman, Appl. Phys. Lett. 53, 998 (1988).

  366. "Theoretical Study of the Reaction Mechanism for the Interaction of Si+ with Methylsilane", K. Raghavachari, J. Phys. Chem. 92, 6284 (1988).

  367. "Structures of LiNH2 Hexamers: Reply to Comments by Clegg, Snaith and Wade", K. Raghavachari, A.-M. Sapse and C. Jain, Inorg. Chem. 27, 3862 (1988).

  368. "Hydrogen Bonding Considerations in Silica Gels", K. Nassau and K. Raghavachari, J. Noncryst. Solids 104, 181 (1988).

  369. "Bonding and Stabilities of Small Silicon Clusters: A Theoretical Study of Si7 - Si10", K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988).

  370. "Fragmentation of Small Silicon Clusters", K. Raghavachari and M. Rohlfing, Chem. Phys. Lett. 143, 428 (1988).

  371. "Methyllithium and its Oligomers: Structural and Energetic Relationships", E. Kaufmann, K. Raghavachari, A. Reed and P. v. R. Schleyer, Organomet. 7, 1597 (1988).

  372. "Sequential Clustering Reactions of Si+ with Silane: A Theoretical Study of the Reaction Mechanisms", K. Raghavachari, J. Chem. Phys. 88, 1688 (1988).

  373. "Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies", J. A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).

  374. "Fragmentation of Neutral and Ionic Carbon Clusters", K. Raghavachari and J. S. Binkley in Physics and Chemistry of Small Clusters, P. Jena, B. K. Rao  and S. N. Khanna, Eds., Plenum Publishing Corporation, 1987, pp 317-322.

  375. "The Harmonic Force Field of Propane", K. M. Gough, W. F. Murphy and K. Raghavachari, J. Chem. Phys. 87, 3332 (1987).

  376. "Structure, Stability and Fragmentation of Small Carbon Clusters", K. Raghavachari and J. S. Binkley, J. Chem. Phys. 87, 2191 (1987).

  377. "Clusters of Ionic Molecules: Hexamers of LiF, LiOH and LiNH2", K. Raghavachari, A.-M. Sapse and D. C. Jain, Inorg. Chem. 26, 2585 (1987).

  378. "Binary Complexes of LiH, BeH2 and BH3. Relative Isomer Stabilities and Barrier Heights for their Interconversion; Energy Barriers in the Dimerization Reactions", D. J. DeFrees, K. Raghavachari, H. B. Schlegel, J. A. Pople and P. v. R. Schleyer, J. Phys. Chem. 91, 1857 (1987).

  379. "Covalent Group IV Atomic Clusters", W. L. Brown, R. R. Freeman, K. Raghavachari and M. Schluter, Science 235, 860 (1987).

  380. "Structures of Small Carbon Clusters: Cyclic Ground State of C6", K. Raghavachari, R. A. Whiteside and J. A. Pople, J. Chem. Phys. 85, 6623 (1986).

  381. "Rehybridization -Orbital Alignment: The Key to the Existence of Spheroidal Carbonpand  Clusters", R. C. Haddon, L. E. Brus and K. Raghavachari, Chem. Phys. Lett. 131, 165 (1986).

  382. "The Structure of n-Alkanes: High Precision Ab Initio Calculation and Relation to Vibrational Spectra", L. Aljibury, R. G. Snyder, H. L. Strauss and K. Raghavachari, J. Chem. Phys. 84, 6872 (1986).

  383. "Electronic Excitation and Pi-Electron Interaction in Borazine", J. P. Doering, A. Gedanken, A. P. Hitchcock, P. Fischer, J. Moore, J. K. Olthoff, J. Tossell, K. Raghavachari and M. B. Robin, J. Am. Chem. Soc. 108, 3602 (1986).

  384. "Gas-Phase Nitrosation of Benzene: Theoretical Investigations", K. Raghavachari, W. D. Reents and R. C. Haddon, J. Comput. Chem. 7, 265 (1986).

  385. "Theoretical Study of Small Silicon Clusters: Equilibrium Geometries and Electronic Structures of Sin (n=2-7, 10)", K. Raghavachari, J. Chem. Phys. 84, 5672 (1986).

  386. "Electronic Structure and Bonding in Icosahedral C60", R. C. Haddon, L. E. Brus and K. Raghavachari, Chem. Phys. Lett.  125, 459 (1986).

  387. "Structure and Bonding in Small Silicon Clusters", K. Raghavachari and V. Logovinsky, Phys. Rev. Lett. 55, 2853 (1985).

  388. "Small Elemental Clusters: Theoretical Study of P, P2, P4 and P8", K. Raghavachari, R. C. Haddon and J. S. Binkley, Chem. Phys. Lett. 122, 219 (1985).

  389. "Theoretical Studies of LiF, LiOH, and LiNH2 Tetramers", A.-M. Sapse, K. Raghavachari, P. v. R. Schleyer and E. Kaufmann, J. Am. Chem. Soc. 107, 6483 (1985).

  390. "Theoretical Study of the Bonding in CuH and Cu2", K. Raghavachari, K. K. Sunil and K. D. Jordan, J. Chem. Phys. 83, 4633 (1985).

  391. "Theoretical Study of Small Silicon Clusters: Cyclic Ground State Structure of Si3, K. Raghavachari, J. Chem. Phys. 83, 3520 (1985).

  392. "An Augmented Coupled Cluster Method and its Application to the First-Row Homonuclear Diatomics", K. Raghavachari, J. Chem. Phys. 82, 4607 (1985).

  393. "Basis Set and Electron Correlation Effects on the Electron Affinities of First Row Atoms", K. Raghavachari, J. Chem. Phys. 82, 4142 (1985).

  394. "New Ordered Structure for the H-Saturated Si(100) Surface: The (3x1) Phase", Y. J. Chabal and K. Raghavachari, Phys. Rev. Lett. 54, 1055 (1985).

  395. "Infrared Linewidths and Vibrational Lifetimes at Surfaces: H on Si(100)", J. C. Tully, Y. J. Chabal, K. Raghavachari, J. M. Bowman and R. R. Lucchese, Phys. Rev. B 31, 1184 (1985).

  396. "The Importance of f Functions and 3d Electron Correlation Effects in the Bonding in Cu2", K. K. Sunil, K. D. Jordan and K. Raghavachari, J. Phys. Chem. 89, 457 (1985).

  397. "Comparative Molecular Orbital Study of [6]-, [10]-, and [18]Annulenes and the Bridged [10]Annulenes", R. C. Haddon and K. Raghavachari, J. Am. Chem. Soc. 107, 289 (1985).

  398. "Theoretical H,-H, F-H, O-Study of Silylene Insertion into N H Bonds", K. Raghavachari, J.-H, and Cl-H, S-P Chandrasekhar, M. S. Gordon and K. J. Dykema, J. Am. Chem. Soc. 106, 5853 (1984).

  399. "Theoretical Study of Substituent Effects on CH Stretching Frequencies", K. Raghavachari, J. Chem. Phys. 81, 2717 (1984).

  400. "Relationship Between Aromatic Character and Hydrogen Chain Systems", R. C. Haddon, K. Raghavachari and M.-H. Whangbo, J. Am. Chem. Soc. 106, 5364 (1984).

  401. "Rotational Potential Surface for Alkanes: Basis Set and Electron Correlation Effects on the Conformations of n-Butane", K. Raghavachari, J. Chem. Phys. 81, 1383 (1984).

  402. "Surface Infrared Study of Si(100)-(2×1)H", Y. J. Chabal and K. Raghavachari, Phys. Rev. Lett. 53, 282 (1984).

  403. "Theoretical Study of SN2 Reactions Involving Cationic Substrates", K. Raghavachari, J. Chandrasekhar and R. C. Burnier, J. Am. Chem. Soc. 106, 3124 (1984).

  404. "Ab Initio Quantum Chemical Study of the Dimerization of Silicon Monoxide", L. C. Snyder and K. Raghavachari, J. Chem. Phys. 80, 5076 (1984).

  405. "Photoinduced Electron-Transfer Reactions. Evidence for Two Different Radical Cations of Hexamethyl(Dewar Benzene)", H. D. Roth, M. L. M. Schilling and K. Raghavachari, J. Am. Chem. Soc. 106, 253 (1984).

  406. "Comprehensive Theoretical Study of Isomers and Rearrangement Barriers of Even-Electron Polyatomic Molecules HmABHn (A, B = C, N, O, and F)", J. A. Pople, K. Raghavachari, M. J. Frisch, J. S. Binkley and P. v. R. Schleyer, J. Am. Chem. Soc. 105, 6389 (1983).

  407. "The 1,2-Hydride Shift Barrier in the Phenyl Cation. An ab Initio Study", P. v. R. Schleyer, A. J. Kos and K. Raghavachari, Chem. Commun. 1296 (1983).

  408. "Theoretical Structure of the B2H7- Anion", K. Raghavachari, P. v. R. Schleyer and G. W. Spitznagel, J. Am. Chem. Soc. 105, 5917 (1983).

  409. "Effects of Electron Correlation on the Energies of 2-Norbornyl Cation Structures. Evaluation of the Nonclassical Stabilization Energy", K. Raghavachari, R. C. Haddon, P. v. R. Schleyer and H. F. Schaefer, J. Am. Chem. Soc. 105, 5915 (1983).

  410. "Theoretical Study of Jahn-Teller Distortions in C6H6+ and C6F6+", K. Raghavachari, R. C. Haddon, T. A. Miller and V. E. Bondybey, J. Chem. Phys. 79, 1387 (1983).

  411. "Naphthalene and Azulene: Theoretical Comparison", R. C. Haddon and K. Raghavachari, J. Chem. Phys. 79, 1093 (1983).

  412. "Theoretical Studies in the Norbornadiene-Quadricyclane System", K. Raghavachari, R. C. Haddon and H. D. Roth, J. Am. Chem. Soc. 105, 3110 (1983).

  413. "Theoretical Study of Conformational Processes in Sulfur Diimides", K. Raghavachari and R. C. Haddon, J. Phys. Chem. 87, 1308 (1983).

  414. "Molecular Orbital Study of the Homocyclopropenylium Cation", R. C. Haddon and K. Raghavachari, J. Am. Chem. Soc. 105, 118 (1983).

  415. "A Molecular Orbital Study of Some Lithium Ion Complexes", J. E. Del Bene, M. J. Frisch, K. Raghavachari, J. A. Pople and P. v. R. Schleyer, J. Phys. Chem. 87, 73 (1983).

  416. "Unusual Low-Energy Isomers for Simple Radical Cations", M. J. Frisch, K. Raghavachari, J. A. Pople, W. J. Bouma and L. Radom, Chem. Phys. 75, 323 (1983).

  417. "Effect of Electron Correlation on Theoretical Equilibrium Geometries. 2. Comparison of Third order Perturbation and Configuration Interaction Results with Experiment", D. J. DeFrees, K. Raghavachari, H. B. Schlegel and J. A. Pople, J. Am. Chem. Soc. 104, 5576 (1982).

  418. "Primary Event in the Thermal Dehydrochlorination of Pristine Poly(Vinyl Chloride): Intermediacy of a Cyclic Chloronium Ion", K. Raghavachari, R. C. Haddon and W. H. Starnes, Jr.,  J. Am. Chem. Soc. 104, 5054 (1982).

  419. "Ab Initio Potential Energy Curve for CH Bond Dissociation in Methane", R. J. Duchovic, W. L. Hase, H. B. Schlegel, M. J. Frisch and K. Raghavachari, Chem. Phys. Lett. 89, 120 (1982).

  420. "Molecular Orbital Study of Some Protonated Bases", J. E. Del Bene, M. J. Frisch, K. Raghavachari and J. A. Pople, J. Phys. Chem. 86, 1529 (1982).

  421. "Ab Initio Study of Silylene Insertion into O-H Bonds. Stability of Zwitterionic Intermediates", K. Raghavachari, J. Chandrasekhar and M. J. Frisch, J. Am. Chem. Soc. 104, 3779 (1982).

  422. "Planar Cis-[10]Annulene and Azulene Revisited", R. C. Haddon and K. Raghavachari,  J. Am. Chem. Soc. 104, 3516 (1982).

  423. "An Ab Initio Study of the Harmonic Force Field and Vibrational Frequencies of Thionylimide: Basis Set and Electron Correlation Effects",  K. Raghavachari, J. Chem. Phys. 76, 3668 (1982).

  424. "A Theoretical Study of the Reaction Surface for the H2Li-O2O System", K. Raghavachari, J. Chem. Phys. 76, 5421 (1982).

  425. "The Structure and Stability of the Acetylene Dication", J. A. Pople, M. J. Frisch, K. Raghavachari and P. v. R. Schleyer, J. Comput. Chem. 3, 468 (1982).

  426. "The Ground State Singlet Potential Surface for C2H4", K. Raghavachari, M. J. Frisch, J. A. Pople and P. v. R. Schleyer, Chem. Phys. Lett. 85, 145 (1982).

  427. "Electrical Conductivity in TCNQ Salts of Bis(4-dimethylaminophenylimino) Sulfur and its Structural Analogues", M. L. Kaplan, R. C. Haddon, K. Raghavachari, S. Menezes, F. C. Schilling, J. J. Hauser, J. H. Marshall, Mol. Cryst. Liq. Cryst. 80, 51 (1982).

  428. "Calculation of One-Electron properties Using Limited Configuration Interaction Techniques", K. Raghavachari and J. A. Pople, Int. J. Quantum Chem. 20, 1067 (1981).

  429. "Molecular Orbital Theory of the Electronic Structure of Organic Molecules. 40. Structures and Energies of C1C-3 Carbocations, Including Effects of Electron Correlation", K. Raghavachari, R. A. Whiteside, J. A. Pople and P. v. R. Schleyer, J. Am. Chem. Soc. 103, 5649 (1981).

  430. "The Structure of CCH+", R. Krishnan, M. J. Frisch, R. A. Whiteside, J. A. Pople and P. v. R. Schleyer, J. Chem. Phys. 74, 4213 (1981).

  431. "Theoretical Studies on the Unimolecular Decomposition of Methanol", L. B. Harding, H. B. Schlegel, R. Krishnan and J. A. Pople in Potential Energy Surfaces and Dynamics Calculations, D. G. Truhlar, Ed., Plenum Press, New York, 1981, pp 169-183.

  432. "A Theoretical Study of the Fluorohydroxy Boranes BFn(OH)3-n", D. J. DeFrees, R. Krishnan, H. B. Schlegel and J. A. Pople, Inorg. Chim. Acta 47, 19 (1981).

  433. "Basis Set Dependence of Correlation Corrections to Protonation Energies", M. J. Frisch, J. E. Del Bene, K. Raghavachari and J. A. Pople, Chem. Phys. Lett. 83, 240 (1981).

  434. "The Stability of Fluorovinylidene and Difluorovinylidene", M. J. Frisch, R. Krishnan, J. A. Pople and P. v. R. Schleyer, Chem. Phys. Lett. 81, 421 (1981).

  435. "Cyclic C3 Structures", R. A. Whiteside, R. Krishnan, M. J. Frisch, J. A. Pople and P. v. R. Schleyer, Chem. Phys. Lett. 80, 547 (1981).

  436. "The Vinylidene - Acetylene Isomerization Barrier", R. Krishnan, M. J. Frisch, J. A. Pople and P. v. R. Schleyer, Chem. Phys. Lett. 79, 408 (1981).

  437. "Structures of C4", R. A. Whiteside, R. Krishnan, D. J. DeFrees, J. A. Pople and P. v. R. Schleyer, Chem. Phys. Lett. 78, 538 (1981).

  438. "Molecular Orbital Studies of Vibrational Frequencies", J. A. Pople, H. B. Schlegel, R. Krishnan, D. J. DeFrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. F. Hout and W. J. Hehre, Int. J. Quantum Chem. Symp. 15, 269 (1981).

  439. "The Lowest Singlet Potential Surface of CH2O", M. J. Frisch, R. Krishnan and J. A. Pople, J. Phys. Chem. 85, 1467 (1981).

  440. "Small Elemental Clusters. I. The Structures of  Be2, Be3, Be4, and Be5",  R. A. Whiteside, R. Krishnan, J. A. Pople, M. Krogh-Jespersen, P. v. R. Schleyer and G. Wenke, J. Comput. Chem. 1, 307 (1980).

  441. "A Systematic Study of the Effect of Triple Substitutions on the Electron Correlation Energy of Small Molecules", M. J. Frisch, R. Krishnan and J. A. Pople, Chem. Phys. Lett. 75, 66 (1980).

  442. "Møller-Plesset Study of the H4CO Potential Energy Surface", L. B. Harding, H. B. Schlegel, R. Krishnan and J. A. Pople, J. Phys. Chem. 84, 3394 (1980).

  443. "Derivative Studies in Configuration Interaction Theory", R. Krishnan, H. B. Schlegel and J. A. Pople, J. Chem. Phys. 72, 4654 (1980).

  444. "Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory", R. Krishnan, M. J. Frisch and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).

  445. "Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions", R. Krishnan, J. S. Binkley, R. Seeger and J. A. Pople, J. Chem. Phys. 72, 650 (1980).

  446. "Derivative Studies in Hartree-Fock and Møller-Plesset Theories", J. A. Pople, R. Krishnan, H. B. Schlegel and J. S. Binkley, Int. J. Quantum Chem. Symp. 13, 225 (1979).

  447. "Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces", J. A. Pople, R. Krishnan, H. B. Schlegel and J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978).

  448. "Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy", R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978).

  449. "An Iterative Variational Method and its Application to Configuration Interaction", R. Seeger, R. Krishnan and J. A. Pople, J. Chem. Phys. 68, 2519 (1978).

  450. "Molecular Orbital Theory of the Electronic Structure of Molecules. 37. Transition States for Internal Rotation in Allene", R. Seeger, R. Krishnan, J. A. Pople and P. v. R. Schleyer, J. Am. Chem. Soc. 99, 7103 (1977).

  451. "Variational Configuration Interaction Methods and Comparison with Perturbation Theory", J. A. Pople, R. Seeger and R. Krishnan, Int. J. Quantum Chem. Symp. 11, 149 (1977).

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