Krishnan Raghavachari, PhD - Publications

Affiliations: 
Indiana University, Bloomington, Bloomington, IN, United States 

253 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Gupta AK, Topolski JE, Nickson KA, Jarrold CC, Raghavachari K. Mo Insertion into the H Bond in MoS + H Reactions. The Journal of Physical Chemistry. A. PMID 31403804 DOI: 10.1021/acs.jpca.9b04079  1
2019 Thapa B, Raghavachari K. Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Information and Modeling. PMID 31356073 DOI: 10.1021/acs.jcim.9b00432  1
2019 Chan B, Karton A, Raghavachari K. G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon. Journal of Chemical Theory and Computation. PMID 31287695 DOI: 10.1021/acs.jctc.9b00449  0.52
2019 Beckett D, El-Baba TJ, Gilbert K, Clemmer DE, Raghavachari K. Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on HXPGG. The Journal of Physical Chemistry. B. PMID 31241336 DOI: 10.1021/acs.jpcb.9b03803  1
2019 Gupta AK, Thapa B, Raghavachari K. Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach. Journal of Chemical Theory and Computation. PMID 31181886 DOI: 10.1021/acs.jctc.9b00152  1
2019 Debnath S, Sengupta A, Raghavachari K. Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters. The Journal of Physical Chemistry. A. PMID 30986067 DOI: 10.1021/acs.jpca.9b01478  1
2018 Debnath S, Sengupta A, Jose KVJ, Raghavachari K. Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions. Journal of Chemical Theory and Computation. PMID 30484639 DOI: 10.1021/acs.jctc.8b00525  1
2018 Parks FC, Liu Y, Debnath S, Stutsman SR, Raghavachari K, Flood AH. Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching. Journal of the American Chemical Society. PMID 30465607 DOI: 10.1021/jacs.8b10538  1
2018 Thapa B, Beckett D, Erickson J, Raghavachari K. Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation. PMID 30265003 DOI: 10.1021/acs.jctc.8b00531  1
2018 Beckett D, El-Baba TJ, Clemmer DE, Raghavachari K. Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of HGPGG Conformers. Journal of Chemical Theory and Computation. PMID 30192543 DOI: 10.1021/acs.jctc.8b00648  1
2018 Schaugaard RN, Raghavachari K, Li LS. Redox "Innocence" of Re(I) in Electrochemical CO Reduction Catalyzed by Nanographene-Re Complexes. Inorganic Chemistry. PMID 30124041 DOI: 10.1021/acs.inorgchem.8b01092  1
2018 Castillo HD, Espinosa-Duran JM, Dobscha JR, Ashley DC, Debnath S, Hirsch BE, Schrecke SR, Baik MH, Ortoleva PJ, Raghavachari K, Flood AH, Tait SL. Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption. Chemical Communications (Cambridge, England). PMID 30083691 DOI: 10.1039/c8cc04465a  1
2018 Sengupta A, Liu Y, Flood AH, Raghavachari K. Anion-binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30036449 DOI: 10.1002/chem.201802657  1
2018 Schaugaard R, Jarrold CC, Raghavachari K. Mechanistic Role of Two-State Reactivity in a Molecular MoS Edge-Site Analogue for Hydrogen Evolution Electrocatalysis. Inorganic Chemistry. PMID 30004678 DOI: 10.1021/acs.inorgchem.8b01184  1
2018 Liu Y, Noffke BW, Gao X, Lozovyj Y, Cui Y, Fu Y, Raghavachari K, Siedle AR, Li LS. Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites. Physical Chemistry Chemical Physics : Pccp. PMID 29780990 DOI: 10.1039/c8cp00384j  1
2018 Dobscha JR, Debnath S, Fadler RE, Fatila EM, Pink M, Raghavachari K, Flood AH. Host-host Interactions Control Self-assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co-assembled with Anti-electrostatic Bisulfate Dimers. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29665108 DOI: 10.1002/chem.201800827  1
2018 Thapa B, Beckett D, Jovan Jose KV, Raghavachari K. Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach. Journal of Chemical Theory and Computation. PMID 29450992 DOI: 10.1021/acs.jctc.7b01198  1
2018 Schaugaard RN, Topolski JE, Ray M, Raghavachari K, Jarrold CC. Insight into ethylene interactions with molybdenum suboxide cluster anions from photoelectron spectra of chemifragments. The Journal of Chemical Physics. 148: 054308. PMID 29421881 DOI: 10.1063/1.5008264  1
2018 Collins EM, Sengupta A, AbuSalim DI, Raghavachari K. Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy. The Journal of Physical Chemistry. A. PMID 29388771 DOI: 10.1021/acs.jpca.7b12202  1
2017 Ray M, Schaugaard RN, Topolski JE, Kafader JO, Raghavachari K, Jarrold CC. Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation. The Journal of Physical Chemistry. A. PMID 29202242 DOI: 10.1021/acs.jpca.7b10798  1
2017 Jacobs AD, Jovan Jose KV, Horness R, Raghavachari K, Thielges MC, Clemmer DE. Cooperative Formation of Icosahedral Proline Clusters from Dimers. Journal of the American Society For Mass Spectrometry. PMID 29127569 DOI: 10.1007/s13361-017-1833-6  1
2017 Beckett D, Edelmann M, Raff JD, Raghavachari K. Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations. Physical Chemistry Chemical Physics : Pccp. PMID 29082395 DOI: 10.1039/c7cp05883g  1
2017 Sengupta A, Raghavachari K. Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions. Organic Letters. PMID 28474895 DOI: 10.1021/acs.orglett.7b00891  1
2017 Qiao X, Li Q, Schaugaard RN, Noffke BW, Liu Y, Li D, Liu L, Raghavachari K, Li LS. Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 Reduction. Journal of the American Chemical Society. PMID 28271885 DOI: 10.1021/jacs.6b12530  1
2017 Kumar CA, Saha A, Raghavachari K. Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters. The Journal of Physical Chemistry. A. PMID 28212031 DOI: 10.1021/acs.jpca.6b11879  0.96
2017 Jose KV, Raghavachari K. Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment. Journal of Chemical Theory and Computation. PMID 28194972 DOI: 10.1021/acs.jctc.6b00922  0.52
2016 Chan B, Karton A, Raghavachari K, Radom L. Restricted-Open-Shell G4(MP2)-Type Procedures. The Journal of Physical Chemistry. A. 120: 9299-9304. PMID 27934246 DOI: 10.1021/acs.jpca.6b09361  0.52
2016 Jose KV, Raghavachari K. 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. Chirality. 28: 755-768. PMID 27897329 DOI: 10.1002/chir.22651  0.52
2016 Li J, Pacheco AB, Raghavachari K, Iyengar SS. A Grotthuss-like proton shuttle in the anomalous C2H3(+) carbocation: energetic and vibrational properties for isotopologues. Physical Chemistry Chemical Physics : Pccp. PMID 27735000 DOI: 10.1039/c6cp04450f  0.36
2016 Noffke BW, Li Q, Raghavachari K, Li LS. A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon. Journal of the American Chemical Society. PMID 27734677 DOI: 10.1021/jacs.6b06778  1
2016 Fatila EM, Twum EB, Sengupta A, Pink M, Karty JA, Raghavachari K, Flood AH. Anions Stabilize Each Other inside Macrocyclic Hosts. Angewandte Chemie (International Ed. in English). PMID 27712022 DOI: 10.1002/anie.201608118  1
2016 Ray M, Saha A, Raghavachari K. Hydrogen evolution from water using Mo-oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo2O4(-)/Mo2O5(-) cluster couple. Physical Chemistry Chemical Physics : Pccp. 18: 25687-25692. PMID 27711425 DOI: 10.1039/c6cp04259g  1
2016 Liu Y, Singharoy A, Mayne CG, Sengupta A, Raghavachari K, Schulten K, Flood AH. Flexibility Coexists with Shape-persistence in Cyanostar Macrocycles. Journal of the American Chemical Society. PMID 27014837 DOI: 10.1021/jacs.6b00712  1
2016 Kafader JO, Ray M, Raghavachari K, Jarrold CC. Role of weakly bound complexes in temperature-dependence and relative rates of MOy (-) + H2O (M = Mo, W) reactions. The Journal of Chemical Physics. 144: 074307. PMID 26896986 DOI: 10.1063/1.4941829  0.92
2016 Jovan Jose KV, Raghavachari K. Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach. Journal of Chemical Theory and Computation. PMID 26760444 DOI: 10.1021/acs.jctc.5b01127  1
2016 Adhikari D, Raghavachari K. H2S Reactivity on Oxygen Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions. The Journal of Physical Chemistry. A. PMID 26730799 DOI: 10.1021/acs.jpca.5b10899  1
2015 Liu Y, Noffke BW, Qiao X, Li Q, Gao X, Raghavachari K, Li LS. Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism. The Journal of Physical Chemistry Letters. 6: 3645-3649. PMID 26722736 DOI: 10.1021/acs.jpclett.5b01756  1
2015 Jose KV, Raghavachari K. Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach. Journal of Chemical Theory and Computation. 11: 950-61. PMID 26579749 DOI: 10.1021/ct501026m  0.52
2015 Jose KV, Beckett D, Raghavachari K. Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach. Journal of Chemical Theory and Computation. 11: 4238-47. PMID 26575919 DOI: 10.1021/acs.jctc.5b00647  1
2015 Saha A, Raghavachari K. Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor. Journal of Chemical Theory and Computation. 11: 2012-23. PMID 26574406 DOI: 10.1021/ct501045s  0.96
2015 Sengupta A, Ramabhadran RO, Raghavachari K. Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost. Journal of Computational Chemistry. PMID 26280676 DOI: 10.1002/jcc.24050  1
2015 Qiao B, Sengupta A, Liu Y, McDonald KP, Pink M, Anderson JR, Raghavachari K, Flood AH. Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles. Journal of the American Chemical Society. 137: 9746-57. PMID 26207611 DOI: 10.1021/jacs.5b05839  0.92
2015 Raghavachari K, Saha A. Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules. Chemical Reviews. 115: 5643-77. PMID 25849163 DOI: 10.1021/cr500606e  1
2015 Noffke BW, Li Q, Li LS, Raghavachari K. Oxygen activation by N-doped graphitic carbon nanostructures Materials Research Society Symposium Proceedings. 1725: 21-32. DOI: 10.1557/opl.2015.164  0.92
2015 Jovan Jose KV, Raghavachari K. Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules Molecular Physics. DOI: 10.1080/00268976.2015.1074744  1
2015 Saha A, Raghavachari K. Analysis of different fragmentation strategies on a variety of large peptides: Implementation of a low level of theory in fragment-based methods can be a crucial factor Journal of Chemical Theory and Computation. 11: 2012-2023. DOI: 10.1021/ct501045s  1
2015 Jose KVJ, Raghavachari K. Evaluation of energy gradients and infrared vibrational spectra through molecules-in-molecules fragment-based approach Journal of Chemical Theory and Computation. 11: 950-961. DOI: 10.1021/ct501026m  1
2015 Liu Y, Noffke BW, Qiao X, Li Q, Gao X, Raghavachari K, Li LS. Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism Journal of Physical Chemistry Letters. 6: 3645-3649. DOI: 10.1021/acs.jpclett.5b01756  0.92
2015 Strawsine LM, Sengupta A, Raghavachari K, Peters DG. Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen Chemelectrochem. 2: 726-736. DOI: 10.1002/celc.201402410  0.92
2014 Jovan Jose KV, Raghavachari K. Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries. Journal of Chemical Theory and Computation. 10: 4351-9. PMID 26588132 DOI: 10.1021/ct5005356  1
2014 Sengupta A, Raghavachari K. Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH). Journal of Chemical Theory and Computation. 10: 4342-50. PMID 26588131 DOI: 10.1021/ct500484f  1
2014 Saha A, Raghavachari K. Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters. Journal of Chemical Theory and Computation. 10: 58-67. PMID 26579891 DOI: 10.1021/ct400472v  0.96
2014 Ramabhadran RO, Raghavachari K. The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry. Accounts of Chemical Research. 47: 3596-604. PMID 25393551 DOI: 10.1021/ar500294s  1
2014 Adhikari D, Raghavachari K. Hydroxyl migration in heterotrimetallic clusters: an assessment of fluxionality pathways. The Journal of Physical Chemistry. A. 118: 11047-55. PMID 25345598 DOI: 10.1021/jp5080835  1
2014 Ray M, Waller SE, Saha A, Raghavachari K, Jarrold CC. Comparative study of water reactivity with Mo₂O(y)⁻ and W₂O(y)⁻ clusters: a combined experimental and theoretical investigation. The Journal of Chemical Physics. 141: 104310. PMID 25217919 DOI: 10.1063/1.4894760  0.92
2014 Saha A, Raghavachari K. Electronic structures and water reactivity of mixed metal sulfide cluster anions. The Journal of Chemical Physics. 141: 074305. PMID 25149784 DOI: 10.1063/1.4892671  1
2014 Sengupta A, Ramabhadran RO, Raghavachari K. Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy. The Journal of Physical Chemistry. B. 118: 9631-43. PMID 25068299 DOI: 10.1021/jp505544y  1
2014 Ramabhadran RO, Hua Y, Flood AH, Raghavachari K. C vs N: which end of the cyanide anion is a better hydrogen bond acceptor? The Journal of Physical Chemistry. A. 118: 7418-23. PMID 24707902 DOI: 10.1021/jp412816w  1
2014 Ramabhadran RO, Liu Y, Hua Y, Ciardi M, Flood AH, Raghavachari K. An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design. Journal of the American Chemical Society. 136: 5078-89. PMID 24559019 DOI: 10.1021/ja500125r  1
2014 Li Q, Noffke BW, Wang Y, Menezes B, Peters DG, Raghavachari K, Li LS. Electrocatalytic oxygen activation by carbanion intermediates of nitrogen-doped graphitic carbon. Journal of the American Chemical Society. 136: 3358-61. PMID 24533901 DOI: 10.1021/ja413179n  1
2014 Ferguson GA, Ramabhadran RO, Than CTL, Paradise RK, Raghavachari K. Reactions of atomic hydrogen with the hydroxide- and amine-functionalized Si(100)-2×1 surfaces: Accurate modeling of hydrogen abstraction reactions using density functional theory Journal of Physical Chemistry C. 118: 8379-8386. DOI: 10.1021/jp4128258  1
2014 Jovan Jose KV, Raghavachari K. Electrostatic potential-based method of balancing charge transfer across oniom QM:QM boundaries Journal of Chemical Theory and Computation. 10: 4351-4359. DOI: 10.1021/ct5005356  1
2014 Sengupta A, Raghavachari K. Prediction of accurate thermochemistry of medium and large sized radicals using connectivity-based hierarchy (CBH) Journal of Chemical Theory and Computation. 10: 4342-4350. DOI: 10.1021/ct500484f  1
2014 Saha A, Raghavachari K. Dimers of dimers (DOD): A new fragment-based method applied to large water clusters Journal of Chemical Theory and Computation. 10: 58-67. DOI: 10.1021/ct400472v  1
2014 Pasciak EM, Sengupta A, Mubarak MS, Raghavachari K, Peters DG. Electrochemical reduction of 2-chloro-N-phenylacetamides at carbon and silver cathodes in dimethylformamide Electrochimica Acta. 127: 159-166. DOI: 10.1016/j.electacta.2014.01.133  1
2013 Ramabhadran RO, Raghavachari K. Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy. Journal of Chemical Theory and Computation. 9: 3986-94. PMID 26592394 DOI: 10.1021/ct400465q  1
2013 Saha A, Raghavachari K. Hydrogen evolution from water through metal sulfide reactions. The Journal of Chemical Physics. 139: 204301. PMID 24289348 DOI: 10.1063/1.4830096  1
2013 Gamoke BC, Das U, Hratchian HP, Raghavachari K. Divalent pseudoatoms for modeling Si(100) surfaces. The Journal of Chemical Physics. 139: 164708. PMID 24182065 DOI: 10.1063/1.4825402  1
2013 Ramabhadran RO, Mann JE, Waller SE, Rothgeb DW, Jarrold CC, Raghavachari K. New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides. Journal of the American Chemical Society. 135: 17039-51. PMID 24171388 DOI: 10.1021/ja4076309  1
2013 Ramabhadran RO, Sengupta A, Raghavachari K. Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine. The Journal of Physical Chemistry. A. 117: 4973-80. PMID 23697551 DOI: 10.1021/jp403123c  1
2013 Karton A, Chan B, Raghavachari K, Radom L. Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. The Journal of Physical Chemistry. A. 117: 1834-42. PMID 23343032 DOI: 10.1021/jp312585r  1
2013 Gamoke BC, Raghavachari K. Cluster model studies of atomic ordering in group III sublattice growth over P-rich InGaP2(001) surfaces Journal of Physical Chemistry C. 117: 2078-2083. DOI: 10.1021/jp305743x  1
2013 Ramabhadran RO, Raghavachari K. Extrapolation to the gold-standard in quantum chemistry: Computationally efficient and accurate CCSD(T) energies for large molecules using an automated thermochemical hierarchy Journal of Chemical Theory and Computation. 9: 3986-3994. DOI: 10.1021/ct400465q  1
2013 Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. Reprint of: A fifth-order perturbation comparison of electron correlation theories Chemical Physics Letters. 589: 37-40. DOI: 10.1016/j.cplett.2013.08.064  1
2013 Raghavachari K. Historical perspective on: A fifth-order perturbation comparison of electron correlation theories [Volume 157, Issue 6, 26 May 1989, Pages 479-483] Chemical Physics Letters. 589: 35-36. DOI: 10.1016/j.cplett.2013.08.044  1
2012 Chan B, Karton A, Raghavachari K, Radom L. Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures. Journal of Chemical Theory and Computation. 8: 3159-3166. PMID 26605727 DOI: 10.1021/ct300495m  0.52
2012 Gamoke BC, Mayhall NJ, Raghavachari K. A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface. Journal of Chemical Theory and Computation. 8: 5132-6. PMID 26593202 DOI: 10.1021/ct3007259  1
2012 Mayhall NJ, Raghavachari K. Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules. Journal of Chemical Theory and Computation. 8: 2669-75. PMID 26592112 DOI: 10.1021/ct300366e  1
2012 Ramabhadran RO, Becher EL, Chowdhury A, Raghavachari K. Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule. The Journal of Physical Chemistry. A. 116: 7189-95. PMID 22668249 DOI: 10.1021/jp303593d  1
2012 Ramabhadran RO, Raghavachari K. Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods. The Journal of Physical Chemistry. A. 116: 7531-7. PMID 22571375 DOI: 10.1021/jp301421a  1
2012 He Y, Parthasarathi R, Raghavachari K, Reilly JP. Photodissociation of charge tagged peptides. Journal of the American Society For Mass Spectrometry. 23: 1182-90. PMID 22532332 DOI: 10.1007/s13361-012-0379-x  1
2012 Gamoke BC, Mayhall NJ, Raghavachari K. Modeling nonperiodic adsorption on periodic surfaces: A composite energy approach for low-coverage limits Journal of Physical Chemistry C. 116: 12048-12054. DOI: 10.1021/jp3011958  1
2012 Gamoke BC, Mayhall NJ, Raghavachari K. A composite energy treatment for sterically hindered cluster models for the Si(100) surface Journal of Chemical Theory and Computation. 8: 5132-5136. DOI: 10.1021/ct3007259  1
2012 Chan B, Karton A, Raghavachari K, Radom L. Heats of formation for CrO, CrO 2, and CrO 3: An extreme challenge for black-box composite procedures Journal of Chemical Theory and Computation. 8: 3159-3166. DOI: 10.1021/ct300495m  1
2012 Mayhall NJ, Raghavachari K. Many-overlapping-body (MOB) expansion: A generalized many body expansion for nondisjoint monomers in molecular fragmentation calculations of covalent molecules Journal of Chemical Theory and Computation. 8: 2669-2675. DOI: 10.1021/ct300366e  1
2011 Mayhall NJ, Raghavachari K. Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials. Journal of Chemical Theory and Computation. 7: 1336-43. PMID 26610128 DOI: 10.1021/ct200033b  1
2011 Ramabhadran RO, Raghavachari K. Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy. Journal of Chemical Theory and Computation. 7: 2094-2103. PMID 26606481 DOI: 10.1021/ct200279q  1
2011 McDonald KP, Ramabhadran RO, Lee S, Raghavachari K, Flood AH. Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor. Organic Letters. 13: 6260-3. PMID 22054048 DOI: 10.1021/ol202729z  1
2011 Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. The Journal of Chemical Physics. 135: 014105. PMID 21744886 DOI: 10.1063/1.3603450  1
2011 Dye DF, Köpke T, Ramabhadran RO, Raghavachari K, Zaleski JM. Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin. Journal of the American Chemical Society. 133: 13110-20. PMID 21718070 DOI: 10.1021/ja203451k  1
2011 Ramabhadran RO, Hua Y, Li YJ, Flood AH, Raghavachari K. From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 9123-9. PMID 21710678 DOI: 10.1002/chem.201100793  1
2011 Hua Y, Ramabhadran RO, Karty JA, Raghavachari K, Flood AH. Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes. Chemical Communications (Cambridge, England). 47: 5979-81. PMID 21523308 DOI: 10.1039/c1cc10428d  1
2011 Mayhall NJ, Becher EL, Chowdhury A, Raghavachari K. Molybdenum oxides versus molybdenum sulfides: geometric and electronic structures of Mo₃X(y)⁻ (X = O, S and y = 6, 9) clusters. The Journal of Physical Chemistry. A. 115: 2291-6. PMID 21366356 DOI: 10.1021/jp108344k  1
2011 Hua Y, Ramabhadran RO, Uduehi EO, Karty JA, Raghavachari K, Flood AH. Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 312-21. PMID 21207627 DOI: 10.1002/chem.201002340  1
2011 Labat F, Ciofini I, Hratchian HP, Frisch MJ, Raghavachari K, Adamo C. Insights into working principles of ruthenium polypyridyl dye-sensitized solar cells from first principles modeling Journal of Physical Chemistry C. 115: 4297-4306. DOI: 10.1021/jp108917c  1
2011 Ramabhadran RO, Raghavachari K. Theoretical thermochemistry for organic molecules: Development of the generalized connectivity-based hierarchy Journal of Chemical Theory and Computation. 7: 2094-2103. DOI: 10.1021/ct200279q  1
2011 Mayhall NJ, Raghavachari K. Molecules-in-molecules: An extrapolated fragment-based approach for accurate calculations on large molecules and materials Journal of Chemical Theory and Computation. 7: 1336-1343. DOI: 10.1021/ct200033b  1
2011 Merz JP, Gamoke BC, Foley MP, Raghavachari K, Peters DG. Electrochemical reduction of (1R,2r,3S,4R,5r,6S)-hexachlorocyclohexane (Lindane) at carbon cathodes in dimethylformamide Journal of Electroanalytical Chemistry. 660: 121-126. DOI: 10.1016/j.jelechem.2011.06.017  1
2011 Curtiss LA, Redfern PC, Raghavachari K. Gn theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 810-825. DOI: 10.1002/wcms.59  1
2010 Mayhall NJ, Raghavachari K. Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation. Journal of Chemical Theory and Computation. 6: 3131-6. PMID 26616775 DOI: 10.1021/ct1004164  1
2010 Mayhall NJ, Raghavachari K. Multiple Solutions to the Single-Reference CCSD Equations for NiH. Journal of Chemical Theory and Computation. 6: 2714-20. PMID 26616072 DOI: 10.1021/ct100321k  1
2010 Mayhall NJ, Raghavachari K, Hratchian HP. ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. The Journal of Chemical Physics. 132: 114107. PMID 20331281 DOI: 10.1063/1.3315417  1
2010 Parthasarathi R, He Y, Reilly JP, Raghavachari K. New insights into the vacuum UV photodissociation of peptides. Journal of the American Chemical Society. 132: 1606-10. PMID 20078132 DOI: 10.1021/ja907975v  1
2010 Than CT, Ferguson GA, Raghavachari K. Quaternary amine-induced peptide degradation via cyclization. The Journal of Physical Chemistry. A. 114: 481-5. PMID 19968311 DOI: 10.1021/jp906646n  1
2010 Ferguson GA, Than CTL, Raghavachari K. Extending molecular lines on the Si(100)-2 × 1 surface: A theoretical study of the effect of allylic mercaptan adsorbates on radical chain reactions Journal of Physical Chemistry Letters. 1: 679-685. DOI: 10.1021/jz9004043  1
2010 Ramabhadran RO, Mayhall NJ, Raghavachari K. Proton hop paving the way for hydroxyl migration: Theoretical elucidation of fluxionality in transition-metal oxide clusters Journal of Physical Chemistry Letters. 1: 3066-3071. DOI: 10.1021/jz1012033  1
2010 Ferguson GA, Aureau D, Chabal Y, Raghavachari K. Effects of the local environment on Si-H stretching frequencies for the mixed coverage X/H:Si(111) surface (X = F, Cl, Br, and I) Journal of Physical Chemistry C. 114: 17644-17650. DOI: 10.1021/jp104140u  1
2010 Mayhall NJ, Raghavachari K. Charge transfer across ONIOM QM:QM boundaries: The impact of model system preparation Journal of Chemical Theory and Computation. 6: 3131-3136. DOI: 10.1021/ct1004164  1
2010 Mayhall NJ, Raghavachari K. Multiple solutions to the single-reference CCSD equations for NiH Journal of Chemical Theory and Computation. 6: 2714-2720. DOI: 10.1021/ct100321k  1
2010 Foley MP, Du P, Griffith KJ, Karty JA, Mubarak MS, Raghavachari K, Peters DG. Electrochemistry of substituted salen complexes of nickel(II): Nickel(I)-catalyzed reduction of alkyl and acetylenic halides Journal of Electroanalytical Chemistry. 647: 194-203. DOI: 10.1016/j.jelechem.2010.06.001  1
2010 Knust KN, Foley MP, Mubarak MS, Skljarevski S, Raghavachari K, Peters DG. Electrochemical reduction of 5-chloro-2-(2,4-dichlorophenoxy)phenol (triclosan) in dimethylformamide Journal of Electroanalytical Chemistry. 638: 100-108. DOI: 10.1016/j.jelechem.2009.10.012  1
2010 Curtiss LA, Redfern PC, Raghavachari K. Assessment of Gaussian-4 theory for energy barriers Chemical Physics Letters. 499: 168-172. DOI: 10.1016/j.cplett.2010.09.012  1
2009 Rothgeb DW, Hossain E, Mayhall NJ, Raghavachari K, Jarrold CC. Termination of the W(2)O(y) (-)+H(2)O/D(2)O-->W(2)O(y+1) (-)+H(2)/D(2) sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects. The Journal of Chemical Physics. 131: 144306. PMID 19831440 DOI: 10.1063/1.3246833  1
2009 Mayhall NJ, Rothgeb DW, Hossain E, Jarrold CC, Raghavachari K. Water reactivity with tungsten oxides: H(2) production and kinetic traps. The Journal of Chemical Physics. 131: 144302. PMID 19831436 DOI: 10.1063/1.3242294  1
2009 Labat F, Ciofini I, Hratchian HP, Frisch M, Raghavachari K, Adamo C. First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. Journal of the American Chemical Society. 131: 14290-8. PMID 19761184 DOI: 10.1021/ja902833s  1
2009 Bandyopadhyay I, Raghavachari K, Flood AH. Strong CH...halide hydrogen bonds from 1,2,3-triazoles quantified using pre-organized and shape-persistent triazolophanes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2535-40. PMID 19728342 DOI: 10.1002/cphc.200900476  1
2009 Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA. Investigation of Gaussian4 theory for transition metal thermochemistry. The Journal of Physical Chemistry. A. 113: 5170-5. PMID 19341257 DOI: 10.1021/jp809179q  1
2009 Rothgeb DW, Hossain E, Kuo AT, Troyer JL, Jarrold CC, Mayhall NJ, Raghavachari K. Unusual products observed in gas-phase W(x)O(y)- + H2O and D2O reactions. The Journal of Chemical Physics. 130: 124314. PMID 19334837 DOI: 10.1063/1.3096414  1
2009 Mayhall NJ, Rothgeb DW, Hossain E, Raghavachari K, Jarrold CC. Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations. The Journal of Chemical Physics. 130: 124313. PMID 19334836 DOI: 10.1063/1.3100782  1
2009 Das U, Raghavachari K. Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations. Journal of Computational Chemistry. 30: 1872-81. PMID 19115280 DOI: 10.1002/jcc.21187  1
2009 Ferguson GA, Than CTL, Raghavachari K. Line growth on the H/Si(100)-2 × 1 surface: Density functional study of allylic mercaptan reaction mechanisms Journal of Physical Chemistry C. 113: 18817-18822. DOI: 10.1021/jp906955g  1
2009 Ferguson GA, Rivillon S, Chabal Y, Raghavachari K. The structure and vibrational spectrum of the Si(111) - H/Cl surface Journal of Physical Chemistry C. 113: 21713-21720. DOI: 10.1021/jp906614e  1
2009 Ferguson GA, Das U, Raghavachari K. Interaction of Lewis acids with Si(100)-2×1 and Ge(100)-2×1 surfaces Journal of Physical Chemistry C. 113: 10146-10150. DOI: 10.1021/jp902313d  1
2008 Das U, Raghavachari K. Al5O4: A Superatom with Potential for New Materials Design. Journal of Chemical Theory and Computation. 4: 2011-9. PMID 26620474 DOI: 10.1021/ct800232b  1
2008 Parandekar PV, Hratchian HP, Raghavachari K. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges. The Journal of Chemical Physics. 129: 145101. PMID 19045166 DOI: 10.1063/1.2976570  1
2008 Mayhall NJ, Raghavachari K, Redfern PC, Curtiss LA, Rassolov V. Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn. The Journal of Chemical Physics. 128: 144122. PMID 18412438 DOI: 10.1063/1.2896084  1
2008 Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. The Journal of Chemical Physics. 128: 034107. PMID 18205488 DOI: 10.1063/1.2814164  1
2008 Bandyopadhyay I, Raghavachari K. In-rich surface growth on P-rich InP(001) (2 × 1) surface: Structural and mechanistic study Journal of Physical Chemistry C. 112: 6022-6026. DOI: 10.1021/jp709682c  1
2008 Ferguson GA, Raghavachari K, Michalak DJ, Chabal Y. Adsorbate-surface phonon interactions in deuterium-passivated Si(111)-(1 × 1) Journal of Physical Chemistry C. 112: 1034-1039. DOI: 10.1021/jp0758768  1
2008 Das U, Raghavachari K. AI5O4: A superatom with potential for new materials design Journal of Chemical Theory and Computation. 4: 2011-2019. DOI: 10.1021/ct800232b  1
2008 Dye DF, Raghavachari K, Zaleski JM. Electronic and vibrational analysis of porphyrazine liquid-crystalline structure: Toward photochemical phase switching Inorganica Chimica Acta. 361: 1177-1186. DOI: 10.1016/j.ica.2007.10.049  1
2007 Ferguson GA, Raghavachari K. Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111). The Journal of Chemical Physics. 127: 194706. PMID 18035897 DOI: 10.1063/1.2781391  1
2007 Das U, Raghavachari K. Interaction of water, methanol, and ammonia with AlxOy-: a comparative theoretical study of Al5O4- versus Al3O3-. The Journal of Chemical Physics. 127: 154310. PMID 17949152 DOI: 10.1063/1.2790012  1
2007 Curtiss LA, Redfern PC, Raghavachari K. Gaussian-4 theory using reduced order perturbation theory. The Journal of Chemical Physics. 127: 124105. PMID 17902891 DOI: 10.1063/1.2770701  1
2007 Das U, Raghavachari K, Woo RL, Hicks RF. Phosphine adsorption on the In-rich InP(001) surface: evidence of surface dative bonds at room temperature. Langmuir : the Acs Journal of Surfaces and Colloids. 23: 10109-15. PMID 17764199 DOI: 10.1021/la700790h  1
2007 Mayhall NJ, Raghavachari K. Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methane. The Journal of Physical Chemistry. A. 111: 8211-7. PMID 17665888 DOI: 10.1021/jp074894m  1
2007 Curtiss LA, Redfern PC, Raghavachari K. Gaussian-4 theory. The Journal of Chemical Physics. 126: 084108. PMID 17343441 DOI: 10.1063/1.2436888  1
2007 Raess PW, Mubarak MS, Ischay MA, Foley MP, Jennermann TB, Raghavachari K, Peters DG. 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 Journal of Electroanalytical Chemistry. 603: 124-134. DOI: 10.1016/j.jelechem.2007.01.025  1
2006 Ferguson GA, Raghavachari K. The emergence of collective vibrations in cluster models: quantum chemical study of the methyl-terminated Si(111) surface. The Journal of Chemical Physics. 125: 154708. PMID 17059284 DOI: 10.1063/1.2358354  1
2006 Wyrwas RB, Jarrold CC, Das U, Raghavachari K. Addition of NH3 to Al3O3-. The Journal of Chemical Physics. 124: 201101. PMID 16774304 DOI: 10.1063/1.2206583  1
2006 Herbert HE, Halls MD, Hratchian HP, Raghavachari K. Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study. The Journal of Physical Chemistry. B. 110: 3336-43. PMID 16494348 DOI: 10.1021/jp055865j  1
2006 Das U, Raghavachari K. Al-H bond formation in hydrated aluminum oxide cluster anions. The Journal of Chemical Physics. 124: 021101. PMID 16422560 DOI: 10.1063/1.2150813  1
2006 Woo RL, Das U, Cheng SF, Chen G, Raghavachari K, Hicks RF. Phosphine and tertiarybutylphosphine adsorption on the indium-rich InP (0 0 1)-(2 × 4) surface Surface Science. 600: 4888-4895. DOI: 10.1016/j.susc.2006.08.014  1
2005 Fenno RD, Halls MD, Raghavachari K. Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1. The Journal of Physical Chemistry. B. 109: 4969-76. PMID 16863156 DOI: 10.1021/jp048663g  1
2005 Hsu JW, Lang DV, West KW, Loo YL, Halls MD, Raghavachari K. Probing occupied states of the molecular layer in Au-alkanedithiol-GaAs diodes. The Journal of Physical Chemistry. B. 109: 5719-23. PMID 16851619 DOI: 10.1021/jp044246s  1
2005 Chatterjee B, Akin FA, Jarrold CC, Raghavachari K. Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations. The Journal of Physical Chemistry. A. 109: 6880-6. PMID 16834045 DOI: 10.1021/jp0520704  1
2005 Curtiss LA, Redfern PC, Raghavachari K. Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. The Journal of Chemical Physics. 123: 124107. PMID 16392475 DOI: 10.1063/1.2039080  1
2005 Halls MD, Raghavachari K. Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction. Nano Letters. 5: 1861-6. PMID 16218699 DOI: 10.1021/nl050722u  1
2005 Yoder BL, Maze JT, Raghavachari K, Jarrold CC. Structures of Mo2Oy- and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations. The Journal of Chemical Physics. 122: 094313. PMID 15836134 DOI: 10.1063/1.1853379  1
2005 Das U, Raghavachari K, Jarrold CC. Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations. The Journal of Chemical Physics. 122: 14313. PMID 15638665 DOI: 10.1063/1.1828043  1
2005 Rivillon S, Chabal YJ, Webb LJ, Michalak DJ, Lewis NS, Halls MD, Raghavachari K. Chlorination of hydrogen-terminated silicon (111) surfaces Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 23: 1100-1106. DOI: 10.1116/1.1861941  1
2005 Raghavachari K, Curtiss LA. G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry Theory and Applications of Computational Chemistry. 785-812. DOI: 10.1016/B978-044451719-7/50070-6  1
2004 Raghavachari K, Halls MD. Quantum chemical studies of semiconductor surface chemistry using cluster models Molecular Physics. 102: 381-393. DOI: 10.1080/00268970410001675590  1
2004 Halls MD, Raghavachari K. Infrared intensities of v(Si-H) on H/Si(100)-2×1: Effect of O incorporation and agglomeration Journal of Physical Chemistry B. 108: 19388-19391. DOI: 10.1021/jp046808d  1
2004 Halls MD, Raghavachari K. Importance of Steric Effects in Cluster Models of Silicon Surface Chemistry: ONIOM Studies of the Atomic Layer Deposition (ALD) of Al 2O 3 on H/Si(111) Journal of Physical Chemistry A. 108: 2982-2987. DOI: 10.1021/jp037014m  1
2004 Maliakal A, Raghavachari K, Katz H, Chandross E, Siegrist T. Photochemical stability of pentacene and a substituted pentacene in solution and in thin films Chemistry of Materials. 16: 4980-4986.  1
2004 Halls MD, Raghavachari K. Atomic Layer Deposition Growth Reactions of Al 2O 3 on Si(100)-2×1 Journal of Physical Chemistry B. 108: 4058-4062.  1
2003 Chatterjee B, Ahu Akin F, Jarrold CC, Raghavachari K. 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- Journal of Chemical Physics. 119: 10591-10599. DOI: 10.1063/1.1619131  1
2003 Queeney KT, Weldon MK, Chabal YJ, Raghavachari K. The microscopic origin of optical phonon evolution during water oxidation of Si(100) Journal of Chemical Physics. 119: 2307-2313. DOI: 10.1063/1.1582832  1
2003 Halls MD, Raghavachari K. Atomic layer deposition of Al2O3 on H-passivated Si. I. Initial surface reaction pathways with H/Si(100)-2×1 Journal of Chemical Physics. 118: 10221-10226. DOI: 10.1063/1.1571513  1
2003 Halls MD, Raghavachari K, Frank MM, Chabal YJ. Atomic layer deposition of Al2O3 on H-passivated Si: Al(CH3)2OH surface reactions with H/Si(100)-2 × 1 Physical Review B - Condensed Matter and Materials Physics. 68: 1613021-1613024.  1
2003 Chen G, Cheng SF, Tobin DJ, Li L, Raghavachari K, Hicks RF. Indium phosphide (001)-(2 × 1): Direct evidence for a hydrogen-stabilized surface reconstruction Physical Review B - Condensed Matter and Materials Physics. 68: 1213031-1213033.  1
2003 Katz HE, Otsuki J, Yamazaki K, Suka A, Takido T, Lovinger AJ, Raghavachari K. Unsymmetrical n-channel semiconducting naphthalenetetracarboxylic diimides assembled via hydrogen bonds Chemistry Letters. 32: 508-509.  1
2002 Raghavachari K, Fu Q, Chen G, Li L, Li CH, Law DC, Hicks RF. Hydrogen adsorption on the indium-rich indium phosphide (001) surface: a novel way to produce bridging In-H-In bonds. Journal of the American Chemical Society. 124: 15119-24. PMID 12475358 DOI: 10.1021/ja020348p  1
2002 Redfern PC, Curtiss LA, Raghavachari K. Assessment of parametrized core correlation schemes in Gaussian-3 theory Molecular Physics. 100: 783-790. DOI: 10.1080/00268970110095633  1
2002 Raghavachari K, Ricci D, Pacchioni G. Optical properties of point defects in SiO2 from time-dependent density functional theory Journal of Chemical Physics. 116: 825-831. DOI: 10.1063/1.1423664  1
2002 Fukidome H, Pluchery O, Queeney KT, Caudano Y, Raghavachari K, Weldon MK, Chaban EE, Christman SB, Kobayashi H, Chabal YJ. In situ vibrational study of SiO2/liquid interfaces Surface Science. 502: 498-502. DOI: 10.1016/S0039-6028(01)01998-7  1
2002 Chabal YJ, Raghavachari K. Applications of infrared absorption spectroscopy to the microelectronics industry Surface Science. 502: 41-50. DOI: 10.1016/S0039-6028(01)01896-9  1
2002 Weldon MK, Queeney KT, Eng J, Raghavachari K, Chabal YJ. The surface science of semiconductor processing: Gate oxides in the ever-shrinking transistor Surface Science. 500: 859-878. DOI: 10.1016/S0039-6028(01)01585-0  1
2002 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies Chemical Physics Letters. 359: 390-396. DOI: 10.1016/S0009-2614(02)00742-X  1
2002 Curtiss LA, Raghavachari K. Gaussian-3 and related methods for accurate thermochemistry Theoretical Chemistry Accounts. 108: 61-70. DOI: 10.1007/s00214-002-0355-9  1
2002 Chabal YJ, Raghavachari K, Zhang X, Garfunkel E. Silanone (Si=O) on Si(100): Intermediate for initial silicon oxidation Physical Review B - Condensed Matter and Materials Physics. 66: 1613151-1613154.  1
2002 Fu O, Negro E, Chen G, Law DC, Li CH, Hicks RF, Raghavachari K. Hydrogen adsorption on phosphorus-rich (2×1) indium phosphide (001) Physical Review B - Condensed Matter and Materials Physics. 65: 0753181-0753186.  1
2001 Queeney KT, Chabal YJ, Raghavachari K. Role of interdimer interactions in NH3 dissociation on si(100)-(2x1). Physical Review Letters. 86: 1046-9. PMID 11178006  0.96
2001 Katz HE, Lovinger AJ, Michael Hong X, Dodabalapur A, Johnson J, Wang BC, Raghavachari K. Design of organic transistor semiconductors for logic elements, displays, and sensors Proceedings of Spie - the International Society For Optical Engineering. 4466: 20-30. DOI: 10.1117/12.451474  1
2001 Queeney KT, Chabal YJ, Raghavachari K. Role of interdimer interactions in NH3 dissociation on Si(100)-(2 × 1) Physical Review Letters. 86: 1046-1049. DOI: 10.1103/PhysRevLett.86.1046  1
2001 Estève A, Chabal YJ, Raghavachari K, Weldon MK, Queeney KT, Djafari Rouhani M. Water-saturated Si(100)-(2×1): Kinetic Monte Carlo simulations of thermal oxygen incorporation Journal of Applied Physics. 90: 6000-6005. DOI: 10.1063/1.1417994  1
2001 Raghavachari K, Pacchioni G. Photoabsorption of dioxasilyrane and silanone groups at the surface of silica Journal of Chemical Physics. 114: 4657-4662. DOI: 10.1063/1.1337860  1
2001 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets Journal of Chemical Physics. 114: 108-117. DOI: 10.1063/1.1321305  1
2001 Hong XM, Katz HE, Lovinger AJ, Wang BC, Raghavachari K. Thiophene-phenylene and thiophene-thiazole oligomeric semiconductors with high field-effect transistor on/off ratios Chemistry of Materials. 13: 4686-4691. DOI: 10.1021/cm010496z  1
2001 Katz HE, Lovinger AJ, Hong XM, Johnson J, Wang BC, Raghavachari K. Thiophene oligomer and NTCDI semiconductors with high field-effect transistor on/off ratios Materials Research Society Symposium - Proceedings. 665: 271-280.  1
2001 Rechtsteiner GA, Felix C, Ott AK, Hampe O, Van Duyne RP, Jarrold MF, Raghavachari K. Raman and fluorescence spectra of size-selected, matrix-isolated C14 and C18 neutral carbon clusters Journal of Physical Chemistry A. 105: 3029-3033.  1
2001 Curtiss LA, Raghavachari K, Redfern PC, Kedziora GS, Pople JA. On comparison of experimental thermochemical data with G3 theory Journal of Physical Chemistry A. 105: 227-228.  1
2000 Raghavachari K, Eng J. New structural model for Si/SiO2 interfaces derived from spherosiloxane clusters: implications for Si 2p photoemission spectroscopy Physical Review Letters. 84: 935-8. PMID 11017409  1
2000 Weldon MK, Queeney KT, Gurevich AB, Stefanov BB, Chabal YJ, Raghavachari K. Si-H bending modes as a probe of local chemical structure: Thermal and chemical routes to decomposition of H2O on Si(100)-(2×1) Journal of Chemical Physics. 113: 2440-2446. DOI: 10.1063/1.482061  1
2000 Raghavachari K, Pasquarello A, Eng J, Hybertsen MS. Chemisorption pathways and Si2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems Applied Physics Letters. 76: 3873-3875.  1
2000 Redfern PC, Zapol P, Curtiss LA, Raghavachari K. Assessment of gaussian-3 and density functional theories for enthalpies of formation of C1-C16 alkanes Journal of Physical Chemistry A. 104: 5850-5854.  1
2000 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Assessment of Gaussian-3 and density functional theories for a larger experimental test set Journal of Chemical Physics. 112: 7374-7383.  1
2000 Raghavachari K. Perspective on "Density functional thermochemistry. III. The role of exact exchange" Theoretical Chemistry Accounts. 103: 361-363.  1
2000 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Gaussian-3 theory using scaled energies Journal of Chemical Physics. 112: 1125-1132.  1
1999 Chabal YJ, Weldon MK, Caudano Y, Stefanov BB, Raghavachari K. Spectroscopic studies of H-decorated interstitials and vacancies in thin-film silicon exfoliation Physica B: Condensed Matter. 273: 152-163. DOI: 10.1016/S0921-4526(99)00435-4  1
1999 Queeney KT, Chabal YJ, Weldon MK, Raghavachari K. Silicon oxidation and ultra-thin oxide formation on silicon studied by infrared absorption spectroscopy Physica Status Solidi (a) Applied Research. 175: 77-88. DOI: 10.1002/(SICI)1521-396X(199909)175:1<77::AID-PSSA77>3.0.CO;2-F  1
1999 Queeney KT, Chabal YJ, Stefanov BB, Raghavachari K. Mechanistic studies of silicon oxidation Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures. 17: 1795-1802.  1
1999 Curtiss LA, Raghavachari K, Redfern PC, Baboul AG, Pople JA. Gaussian-3 theory using coupled cluster energies Chemical Physics Letters. 314: 101-107.  1
1999 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Gaussian-3 theory: A variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation Chemical Physics Letters. 313: 600-607.  1
1999 Honea EC, Ogura A, Peale DR, Félix C, Murray CA, Raghavachari K, Sprenger WO, Jarrold MF, Brown WL. Structures and coalescence behavior of size-selected silicon nanoclusters studied by surface-plasmon-polariton enhanced Raman spectroscopy Journal of Chemical Physics. 110: 12161-12172.  1
1999 Baboul AG, Curtiss LA, Redfern PC, Raghavachari K. Gaussian-3 theory using density functional geometries and zero-point energies Journal of Chemical Physics. 110: 7650-7657.  1
1999 Curtiss LA, Redfern PC, Raghavachari K, Rassolov V, Pople JA. Gaussian-3 theory using reduced Møller-Plesset order Journal of Chemical Physics. 110: 4703-4709.  1
1998 Ott AK, Rechtsteiner GA, Felix C, Hampe O, Jarrold MF, Van Duyne RP, Raghavachari K. Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters Journal of Chemical Physics. 109: 9652-9655. DOI: 10.1063/1.477632  1
1998 Montgomery JA, Frisch MJ, Ochterski JW, Petersson GA, Raghavachari K, Zakrzewski VG. Comment on "assessment of complete basis set methods for calculation of enthalpies of formation" [J. Chem. Phys. 108, 692 (1998)] Journal of Chemical Physics. 109: 6505-6506. DOI: 10.1063/1.477299  1
1998 Curtiss LA, Redfern PC, Raghavachari K, Pople JA. Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities Journal of Chemical Physics. 109: 42-55. DOI: 10.1063/1.476538  1
1998 Stefanov BB, Raghavachari K. Pathways for initial water-induced oxidation of Si(100) Applied Physics Letters. 73: 824-826. DOI: 10.1063/1.122013  1
1998 Ruscic B, Michael JV, Redfern PC, Curtiss LA, Raghavachari K. Simultaneous adjustment of experimentally based enthalpies of formation of CF3X, X = nil, H, Cl, Br, I, CF3, CN, and a probe of G3 theory Journal of Physical Chemistry A. 102: 10889-10899.  1
1998 Gurevich AB, Stefanov BB, Weldon MK, Chabal YJ, Raghavachari K. Heterogeneous nucleation of oxygen on silicon: Hydroxyl-mediated interdimer coupling on Si(100)-(2 × 1) Physical Review B - Condensed Matter and Materials Physics. 58: R13434-R13437.  1
1998 Stefanov BB, Gurevich AB, Weldon MK, Raghavachari K, Chabal YJ. Silicon epoxide: Unexpected intermediate during silicon oxide formation Physical Review Letters. 81: 3908-3911.  1
1998 Eng J, Raghavachari K, Struck LM, Chabal YJ, Bent BE, Banaszak-Holl MM, McFeely FR, Michaels AM, Flynn GW, Christman SB, Chaban EE, Williams GP, Radermacher K, Mantl S. An infrared study of H8Si8O12 cluster adsorption on Si(100) surfaces Journal of Chemical Physics. 108: 8680-8688.  1
1998 Curtiss LA, Raghavachari K, Redfern PC, Stefanov BB. Assessment of complete basis set methods for calculation of enthalpies of formation Journal of Chemical Physics. 108: 692-697.  1
1997 Weldon MK, Stefanov BB, Raghavachari K, Chabal YJ. Initial H2O-induced oxidation of Si(100)-(2 × 1) Physical Review Letters. 79: 2851-2854.  1
1997 Stefanov BB, Raghavachari K. Oxidation of Si (100)2 × 1: Thermodynamics of oxygen insertion and migration Surface Science. 389: L1159-L1164.  1
1997 Stefanov BB, Raghavachari K. Photoabsorption of the neutral oxygen vacancy in silicate and germanosilicate glasses: First-principles calculations Physical Review B - Condensed Matter and Materials Physics. 56: 5035-5038.  1
1997 Stefanov BB, Raghavachari K. Cluster models for the photoabsorption of divalent defects in silicate glasses: Basis set and cluster size dependence Applied Physics Letters. 71: 770-772.  1
1997 Raghavachari K, Stefanov BB, Curtiss LA. Accurate density functional thermochemistry for larger molecules Molecular Physics. 91: 555-559.  1
1997 Zhang BL, Raghavachari K. Photoabsorption and photoluminescence of divalent defects in silicate and germanosilicate glasses: First-principles calculations Physical Review B - Condensed Matter and Materials Physics. 55: R15993-R15996.  1
1997 Eng J, Raghavachari K, Struck LM, Chabal YJ, Bent BE, Flynn GW, Christman SB, Chaban EE, Williams GP, Radermacher K, Mantl S. A vibrational study of ethanol adsorption on Si(100) Journal of Chemical Physics. 106: 9889-9898.  1
1997 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation Chemical Physics Letters. 270: 419-426.  1
1997 Struck LM, Eng J, Bent BE, Flynn GW, Chabal YJ, Christman SB, Chaban EE, Raghavachari K, Williams GP, Radermacher K, Mantl S. Vibrational study of silicon oxidation: H2O on Si(100) Surface Science. 380: 444-454.  1
1997 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation Journal of Chemical Physics. 106: 1063-1079.  1
1997 Rosamilia JM, Boone T, Sapjeta J, Raghavachari K, Higashi GS, Liu Q. Hot water etching of silicon surfaces: New insights of mechanistic understanding and implications to device fabrication Materials Research Society Symposium - Proceedings. 477: 181-190.  1
1996 Haddon RC, Raghavachari K. Electronic structure of the fulleroids: Homoconjugation in bridged C60 derivatives Tetrahedron. 52: 5207-5220. DOI: 10.1016/0040-4020(96)00125-1  1
1996 Raghavachari K, Anderson JB. Electron correlation effects in molecules Journal of Physical Chemistry. 100: 12960-12973.  1
1996 Raghavachari K, Chabal YJ, Struck LM. Vibrational interactions at surfaces: H2O on Si(100) Chemical Physics Letters. 252: 230-235.  1
1995 Grossman JC, Mitas L, Raghavachari K. Structure and stability of molecular carbon: Importance of electron correlation. Physical Review Letters. 75: 3870-3873. PMID 10059752 DOI: 10.1103/PhysRevLett.75.3870  1
1995 Zhang BL, Raghavachari K. Microscopic reaction mechanisms in hydrogen-loaded germanosilicate fibers: Formation of divalent Ge defects. Physical Review. B, Condensed Matter. 51: 7946-7949. PMID 9977396 DOI: 10.1103/PhysRevB.51.7946  1
1995 Yokozawa A, Hirose K, Ishitani A, Kamoshida M, Hillenius S, Gilmer G, Raghavachari K. Theoretical investigations on electron trap generation by fluorine atoms in SiO2 film Journal of Applied Physics. 77: 6345-6349. DOI: 10.1063/1.359105  1
1995 Li S, Van Zee RJ, Weltner W, Raghavachari K. Si3Si7. Experimental and theoretical infrared spectra Chemical Physics Letters. 243: 275-280. DOI: 10.1016/0009-2614(95)00836-S  1
1995 Zhang B, Raghavachari K. Reactions of divalent Ge in hydrogen loaded germanosilicate optical fibers: Identification of a new monohydride defect Applied Physics Letters. 66: 3399.  1
1995 Struck LM, Eng JJ, Bent BE, Chabal YJ, Williams GP, White AE, Christman S, Chaban EE, Raghavachari K, Flynn GW, Radermacher K, Mantl S. Silicon surface chemistry by IR spectroscopy in the mid- to far-IR region: H2O and ethanol on Si(100) Materials Research Society Symposium - Proceedings. 386: 395-400.  1
1995 Curtiss LA, Raghavachari K, Pople JA. Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Møller-Plesset zero-point energies The Journal of Chemical Physics. 103: 4192-4200.  1
1994 Raghavachari K, Zhang B. First-principles study of the thermal reactions of H2 with germanosilicate optical fibers Journal of Non-Crystalline Solids. 180: 80-83. DOI: 10.1016/0022-3093(94)90399-9  1
1994 Raghavachari K, Zhang B, Pople JA, Johnson BG, Gill PMW. Isomers of C24. Density functional studies including gradient corrections Chemical Physics Letters. 220: 385-390. DOI: 10.1016/0009-2614(94)00192-8  1
1994 Nguyen KA, Gordon MS, Raghavachari K. Mechanisms and energetics of the reaction of Si+ with CH3-SiH3 Journal of Physical Chemistry. 98: 6704-6713.  1
1993 Jakob P, Chabal YJ, Raghavachari K, Christman SB. Discrete nature of inhomogeneity on stepped H/Si(111) surfaces: Spectroscopic identification of individual terrace sizes. Physical Review. B, Condensed Matter. 47: 6839-6842. PMID 10004674 DOI: 10.1103/PhysRevB.47.6839  1
1993 Jakob P, Chabal YJ, Raghavachari K. The role of kinks in the Si-H vibrational spectrum of vicinal Si(111)-〈112〉 surfaces Journal of Electron Spectroscopy and Related Phenomena. 64: 59-66. DOI: 10.1016/0368-2048(93)80061-P  0.56
1993 Jakob P, Chabal YJ, Raghavachari K, Dumas P, Christman SB. Imperfections on the chemically prepared, ideally H-terminated Si(111)-(1 × 1) surfaces Surface Science. 285: 251-258. DOI: 10.1016/0039-6028(93)90436-N  1
1993 Curtiss LA, Raghavachari K, Pople JA. The accurate determination of enthalpies of formation Chemical Physics Letters. 214: 183-185. DOI: 10.1016/0009-2614(93)90078-F  1
1993 Raghavachari K, McMichael Rohlfing C. Isomers of C78. Competition between electronic and steric factors Chemical Physics Letters. 208: 436-440. DOI: 10.1016/0009-2614(93)87169-4  1
1993 Raghavachari K, Strout DL, Odom GK, Scuseria GE, Pople JA, Johnson BG, Gill PMW. Isomers of C20. Dramatic effect of gradient corrections in density functional theory Chemical Physics Letters. 214: 357-361. DOI: 10.1016/0009-2614(93)85650-D  1
1993 Raghavachari K, Jakob P, Chabal YJ. Step relaxation and surface stress at H-terminated vicinal Si(111) Chemical Physics Letters. 206: 156-160. DOI: 10.1016/0009-2614(93)85533-T  0.56
1993 Raghavachari K, Sosa C. Fullerene derivatives. Comparative theoretical study of C60O and C60CH2 Chemical Physics Letters. 209: 223-228. DOI: 10.1016/0009-2614(93)80097-9  1
1993 Raghavachari K. Electronic and geometric structure of C72 Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 26: 261-263. DOI: 10.1007/BF01425684  1
1993 Cioslowski J, Raghavachari K. Electrostatic potential, polarization, shielding, and charge transfer in endohedral complexes of the C60, C70, C76, C78, C82, and C84 clusters The Journal of Chemical Physics. 98: 8734-8741.  1
1993 Curtiss LA, Raghavachari K, Pople JA. Gaussian-2 theory using reduced Møller-Plesset orders The Journal of Chemical Physics. 98: 1293-1298.  1
1993 Al-Laham MA, Raghavachari K. Theoretical study of Ga4As4, Al4P 4, and Mg4S4 clusters The Journal of Chemical Physics. 98: 8770-8776.  1
1993 Honea EC, Ogura A, Murray CA, Raghavachari K, Sprenger WO, Jarrold MF, Brown WL. Raman spectra of size-selected silicon clusters and comparison with calculated structures Nature. 366: 42-44.  1
1992 Raghavachari K. Sequential reactions of SiH2 + with silane: A theoretical study The Journal of Chemical Physics. 96: 4440-4448.  1
1992 Curtiss LA, Carpenter JE, Raghavachari K, Pople JA. Validity of additivity approximations used in GAUSSIAN-2 theory The Journal of Chemical Physics. 96: 9030-9034.  1
1992 Raghavachari K, Rohlfing CM. Imperfect fullerene structures: Isomers of C60 Journal of Physical Chemistry. 96: 2463-2466.  1
1992 Curtiss LA, Deutsch PW, Raghavachari K. Binding energies and electron affinities of small silicon clusters (n = 2-5) The Journal of Chemical Physics. 96: 6868-6872.  1
1992 Al-Laham MA, Trucks GW, Raghavachari K. Theoretical study of small aluminum phosphide and magnesium sulfide clusters The Journal of Chemical Physics. 96: 1137-1149.  1
1991 Trucks GW, Raghavachari K, Higashi GS, Chabal YJ. Trucks et al. reply. Physical Review Letters. 66: 1648. PMID 10043270  0.96
1990 Trucks GW, Raghavachari K, Higashi GS, Chabal YJ. Mechanism of HF etching of silicon surfaces: A theoretical understanding of hydrogen passivation. Physical Review Letters. 65: 504-507. PMID 10042937  0.96
1985 Chabal YJ, Raghavachari K. New ordered structure for the H-saturated Si(100) surface: The (3 x 1) phase. Physical Review Letters. 54: 1055-1058. PMID 10030917  0.96
1985 Tully JC, Chabal YJ, Raghavachari K, Bowman JM, Lucchese RR. Infrared linewidths and vibrational lifetimes at surfaces: H on Si(100). Physical Review. B, Condensed Matter. 31: 1184-1186. PMID 9935883 DOI: 10.1103/PhysRevB.31.1184  1
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