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Krishnan Raghavachari, PhD - Publications

Affiliations: 
1981-2002 Bell Laboratories, Murray Hill, NJ, United States 
 2002- Indiana University, Bloomington, Bloomington, IN, United States 
Website:
http://raghavachari.chem.indiana.edu/
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Year Citation  Score
2023 Edhborg F, Olesund A, Tripathy V, Wang Y, Sadhukhan T, Olsson AH, Bisballe N, Raghavachari K, Laursen BW, Albinsson B, Flood AH. Triplet States of Cyanostar and Its Anion Complexes. The Journal of Physical Chemistry. A. PMID 37427990 DOI: 10.1021/acs.jpca.3c02701  0.725
2023 Raghavachari K, Maier S, Collins EM, Debnath S, Sengupta A. Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy. Journal of Chemical Theory and Computation. PMID 37338997 DOI: 10.1021/acs.jctc.3c00301  0.738
2022 Tripathy V, Mayhall NJ, Raghavachari K. ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking. Journal of Chemical Theory and Computation. PMID 36154125 DOI: 10.1021/acs.jctc.2c00584  0.655
2022 Maier S, Thapa B, Erickson J, Raghavachari K. Comparative assessment of QM-based and MM-based models for prediction of protein-ligand binding affinity trends. Physical Chemistry Chemical Physics : Pccp. 24: 14525-14537. PMID 35661842 DOI: 10.1039/d2cp00464j  0.513
2022 Fan Z, Rong Y, Sadhukhan T, Liang S, Li W, Yuan Z, Zhu Z, Guo S, Ji S, Wang J, Kushwaha R, Banerjee S, Raghavachari K, Huang H. Single-Cell Quantification of a Highly Biocompatible Dinuclear Iridium(III) Complex for Photocatalytic Cancer Therapy. Angewandte Chemie (International Ed. in English). PMID 35258153 DOI: 10.1002/anie.202202098  0.691
2021 Huang H, Fan Z, Xie J, Sadhukhan T, Liang C, Huang C, Li W, Li T, Zhang P, Banerjee S, Raghavachari K. Highly Efficient Ir(III)-coumarin Photo-redox Catalyst for Synergetic Multi-mode Cancer Photo-therapy. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34755401 DOI: 10.1002/chem.202103346  0.691
2021 Gupta AK, Gamoke BC, Raghavachari K. Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions. The Journal of Physical Chemistry. A. PMID 34014684 DOI: 10.1021/acs.jpca.1c02918  0.804
2021 Tripathy V, Saha A, Raghavachari K. Electrostatically embedded molecules-in-molecules approach and its application to molecular clusters. Journal of Computational Chemistry. PMID 33586802 DOI: 10.1002/jcc.26492  0.665
2021 Huang H, Huang C, Liang C, Sadhukhan T, Banerjee S, Fan Z, Li T, Zhu Z, Zhang P, Raghavachari K. In-vitro and In-vivo Photo-catalytic Cancer Therapy with Bio-compatible Iridium(III) Photo-catalysts. Angewandte Chemie (International Ed. in English). PMID 33434379 DOI: 10.1002/ANGE.202015671  0.69
2020 Chandy SK, Thapa B, Raghavachari K. Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method. Physical Chemistry Chemical Physics : Pccp. PMID 33244526 DOI: 10.1039/d0cp05064d  0.528
2020 Hosseini S, Thapa B, Medeiros MJ, Pasciak EM, Pence MA, Twum EB, Karty JA, Gao X, Mubarak MS, Raghavachari K, Peters DG. Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application. The Journal of Organic Chemistry. PMID 32687355 DOI: 10.1021/Acs.Joc.0C01220  0.527
2020 Collins EM, Raghavachari K. Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning. Journal of Chemical Theory and Computation. PMID 32678593 DOI: 10.1021/Acs.Jctc.0C00236  0.349
2020 Dhara A, Sadhukhan T, Sheetz EG, Olsson AH, Raghavachari K, Flood AH. Zero-overlap Fluorophores for Fluorescent Studies at Any Concentration. Journal of the American Chemical Society. PMID 32539380 DOI: 10.1021/Jacs.0C02450  0.71
2020 Thapa B, Erickson J, Raghavachari K. Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Information and Modeling. PMID 32407081 DOI: 10.1021/Acs.Jcim.9B01123  0.577
2020 Noffke BW, Beckett D, Li LS, Raghavachari K. Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation. PMID 32119545 DOI: 10.1021/Acs.Jctc.9B00566  0.793
2020 Maier S, Thapa B, Raghavachari K. G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation. Physical Chemistry Chemical Physics : Pccp. PMID 32051989 DOI: 10.1039/C9Cp06622E  0.57
2020 Mason JL, Gupta AK, McMahon AJ, Folluo CN, Raghavachari K, Jarrold CC. The striking influence of oxophilicity differences in heterometallic Mo-Mn oxide cluster reactions with water. The Journal of Chemical Physics. 152: 054301. PMID 32035442 DOI: 10.1063/1.5142398  0.586
2020 Benson CR, Kacenauskaite L, VanDenburgh KL, Zhao W, Qiao B, Sadhukhan T, Pink M, Chen J, Borgi S, Chen C, Davis BJ, Simon YC, Raghavachari K, Laursen BW, Flood AH. Plug-and-Play Optical Materials from Fluorescent Dyes and Macrocycles Chem. 6: 1978-1997. DOI: 10.1016/J.Chempr.2020.06.029  0.708
2019 VanDenburgh KL, Liu Y, Sadhukhan T, Benson CR, Cox NM, Erbas-Cakmak S, Qiao B, Gao X, Pink M, Raghavachari K, Flood AH. Organic and biomolecular chemistry multi-state amine sensing by electron transfers in a BODIPY probe. Organic & Biomolecular Chemistry. PMID 31850445 DOI: 10.1039/C9Ob02466B  0.727
2019 Sadhukhan T, Beckett D, Thapa B, Raghavachari K. Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method. Journal of Chemical Theory and Computation. PMID 31625737 DOI: 10.1021/Acs.Jctc.9B00563  0.795
2019 Thapa B, Raghavachari K. Accurate p Evaluations for Complex Bio-Organic Molecules in Aqueous Media. Journal of Chemical Theory and Computation. PMID 31596078 DOI: 10.1021/Acs.Jctc.9B00606  0.565
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  0.576
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  0.576
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  0.337
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  0.591
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  0.742
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  0.745
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  0.375
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  0.582
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  0.353
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  0.321
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  0.739
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  0.56
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  0.779
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  0.589
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  0.77
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  0.733
2018 Topolski JE, Gupta AK, Nickson KA, Raghavachari K, Jarrold CC. Hydrogen evolution from water reactions with molybdenum sulfide cluster anions International Journal of Mass Spectrometry. 434: 193-201. DOI: 10.1016/J.Ijms.2018.09.019  0.588
2018 Sengupta A, Liu Y, Flood AH, Raghavachari K. Cover Feature: Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter (Chem. Eur. J. 54/2018) Chemistry - a European Journal. 24: 14292-14292. DOI: 10.1002/Chem.201804141  0.684
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  0.761
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  0.388
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  0.712
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  0.775
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  0.704
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  0.355
2017 Beckett D, Krukau A, Raghavachari K. Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach Molecular Physics. 115: 2813-2822. DOI: 10.1080/00268976.2017.1333643  0.33
2017 Zhao J, Noffke BW, Raghavachari K, Teplyakov AV. Temperature-Programmed Desorption (TPD) and Density Functional Theory (DFT) Study Comparing the Adsorption of Ethyl Halides on the Si(100) Surface The Journal of Physical Chemistry C. 121: 7208-7213. DOI: 10.1021/Acs.Jpcc.6B12184  0.784
2017 Liu Y, Sengupta A, Raghavachari K, Flood AH. Anion Binding in Solution: Beyond the Electrostatic Regime Chem. 3: 411-427. DOI: 10.1016/J.Chempr.2017.08.003  0.688
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  0.456
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  0.34
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  0.344
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  0.784
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  0.712
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  0.808
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  0.717
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  0.763
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  0.348
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  0.345
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  0.767
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  0.386
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  0.363
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  0.698
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  0.792
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  0.719
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  0.654
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  0.784
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  0.365
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  0.617
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  0.748
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  0.654
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  0.354
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  0.715
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  0.695
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  0.73
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  0.334
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  0.799
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  0.688
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  0.788
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  0.702
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  0.715
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  0.766
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  0.796
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  0.665
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  0.643
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  0.697
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  0.716
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  0.698
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  0.797
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  0.772
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  0.781
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  0.486
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  0.786
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  0.677
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  0.573
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  0.502
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  0.799
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  0.669
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  0.713
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  0.738
2012 Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)] The Journal of Chemical Physics. 136: 019902. DOI: 10.1063/1.3673819  0.719
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  0.783
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  0.783
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  0.314
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  0.631
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  0.701
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  0.724
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  0.689
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  0.73
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  0.716
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  0.723
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  0.697
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  0.696
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  0.718
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  0.72
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  0.665
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  0.641
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  0.763
2011 Curtiss LA, Redfern PC, Raghavachari K. Gn theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 810-825. DOI: 10.1002/wcms.59  0.382
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  0.698
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  0.668
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  0.793
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  0.319
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  0.632
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  0.657
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  0.792
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  0.649
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  0.605
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  0.589
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  0.338
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  0.553
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  0.731
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  0.761
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  0.629
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  0.343
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  0.72
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  0.72
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  0.747
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  0.537
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  0.636
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  0.644
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  0.733
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  0.564
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  0.671
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  0.739
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  0.747
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  0.323
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  0.628
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  0.403
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  0.642
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  0.569
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  0.488
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  0.561
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  0.692
2007 Curtiss LA, Redfern PC, Raghavachari K. Gaussian-4 theory. The Journal of Chemical Physics. 126: 084108. PMID 17343441 DOI: 10.1063/1.2436888  0.544
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  0.304
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  0.646
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  0.693
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  0.75
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  0.583
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  0.564
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  0.651
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  0.644
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  0.589
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  0.543
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  0.618
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  0.582
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  0.688
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  0.643
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  0.389
2004 Raghavachari K, Halls MD. Quantum chemical studies of semiconductor surface chemistry using cluster models Molecular Physics. 102: 381-393. DOI: 10.1080/00268970410001675590  0.66
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  0.636
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. DOI: 10.1021/Jp0378079  0.645
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  0.668
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. DOI: 10.1103/Physrevb.68.161302  0.639
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  0.592
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  0.306
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  0.66
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  0.341
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  0.533
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  0.338
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  0.521
2001 Curtiss LA, Raghavachari K, Redfern PC, Kedziora GS, Pople JA. On Comparison of Experimental Thermochemical Data with G3 Theory The Journal of Physical Chemistry A. 105: 227-228. DOI: 10.1021/Jp0026585  0.492
2000 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Assessment of Gaussian-3 and density functional theories for a larger experimental test set The Journal of Chemical Physics. 112: 7374-7383. DOI: 10.1063/1.481336  0.494
2000 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Gaussian-3 theory using scaled energies The Journal of Chemical Physics. 112: 1125-1132. DOI: 10.1063/1.480668  0.507
1999 Stefanov BB, Raghavachari K. Photoabsorption of the peroxide linkage defect in silicate glasses The Journal of Chemical Physics. 111: 8039-8042. DOI: 10.1063/1.480137  0.33
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. DOI: 10.1063/1.478676  0.331
1999 Curtiss LA, Redfern PC, Raghavachari K, Rassolov V, Pople JA. Gaussian-3 theory using reduced Mo/ller-Plesset order The Journal of Chemical Physics. 110: 4703-4709. DOI: 10.1063/1.478385  0.509
1999 Curtiss LA, Raghavachari K, Redfern PC, Baboul AG, Pople JA. Gaussian-3 theory using coupled cluster energies Chemical Physics Letters. 314: 101-107. DOI: 10.1016/S0009-2614(99)01126-4  0.444
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. DOI: 10.1016/S0009-2614(99)01082-9  0.394
1998 Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA. Gaussian-3 (G3) theory for molecules containing first and second-row atoms The Journal of Chemical Physics. 109: 7764-7776. DOI: 10.1063/1.477422  0.537
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  0.474
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  0.524
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. DOI: 10.1063/1.475442  0.366
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  0.376
1997 Raghavachari K, Stefanov BB, Curtiss LA. Accurate density functional thermochemistry for larger molecules Molecular Physics. 91: 555-559. DOI: 10.1080/00268979709482745  0.362
1997 Raghavachari K, Stefanov BB, Curtiss LA. Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies The Journal of Chemical Physics. 106: 6764-6767. DOI: 10.1063/1.473659  0.39
1997 Curtiss LA, Raghavachari K, Redfern PC, Pople JA. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation The Journal of Chemical Physics. 106: 1063-1079. DOI: 10.1063/1.473182  0.53
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. DOI: 10.1016/S0009-2614(97)00399-0  0.458
1996 Raghavachari K, Anderson JB. Electron correlation effects in molecules Journal of Physical Chemistry. 100: 12960-12973. DOI: 10.1021/Jp953749I  0.318
1995 Curtiss LA, Raghavachari K, Pople JA. Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies The Journal of Chemical Physics. 103: 4192-4200. DOI: 10.1063/1.470658  0.54
1994 Nguyen KA, Gordon MS, Raghavachari K. Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3 The Journal of Physical Chemistry. 98: 6704-6713. DOI: 10.1021/J100078A010  0.431
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  0.445
1993 Al-Laham MA, Raghavachari K. Theoretical study of Ga4As4, Al4P 4, and Mg4S4 clusters The Journal of Chemical Physics. 98: 8770-8776. DOI: 10.1063/1.464485  0.355
1993 Curtiss LA, Raghavachari K, Pople JA. Gaussian‐2 theory using reduced Mo/ller–Plesset orders The Journal of Chemical Physics. 98: 1293-1298. DOI: 10.1063/1.464297  0.493
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  0.395
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  0.451
1992 Raghavachari K. Sequential reactions of SiH2 + with silane: A theoretical study The Journal of Chemical Physics. 96: 4440-4448. DOI: 10.1063/1.462835  0.381
1992 Curtiss LA, Deutsch PW, Raghavachari K. Binding energies and electron affinities of small silicon clusters (n=2–5) Journal of Chemical Physics. 96: 6868-6872. DOI: 10.1063/1.462577  0.378
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. DOI: 10.1063/1.462261  0.505
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. DOI: 10.1063/1.462201  0.338
1992 McMichael Rohlfing C, Raghavachari K. Electronic structures and photoelectron spectra of Si−3 and Si−4 The Journal of Chemical Physics. 96: 2114-2117. DOI: 10.1063/1.462062  0.358
1992 Raghavachari K, Rohlfing CM. Imperfect fullerene structures: Isomers of C60 Journal of Physical Chemistry. 96: 2463-2466. DOI: 10.1021/J100185A014  0.307
1991 Raghavachari K. Sequential clustering reactions of SiH+ with silane: An ab initio molecular orbital study The Journal of Chemical Physics. 95: 7373-7388. DOI: 10.1063/1.461363  0.358
1991 Al‐Laham MA, Raghavachari K. Theoretical study of the reaction mechanism for the interaction of Si+ with disilane The Journal of Chemical Physics. 95: 2560-2567. DOI: 10.1063/1.460960  0.364
1991 Curtiss LA, Raghavachari K, Deutsch PW, Pople JA. Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation The Journal of Chemical Physics. 95: 2433-2444. DOI: 10.1063/1.460948  0.526
1991 Curtiss LA, Raghavachari K, Trucks GW, Pople JA. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds The Journal of Chemical Physics. 94: 7221-7230. DOI: 10.1063/1.460205  0.548
1991 Raghavachari K, McMichael Rohlfing C. Electronic structures of the negative ions Si−2 –Si−10: Electron affinities of small silicon clusters The Journal of Chemical Physics. 94: 3670-3678. DOI: 10.1063/1.459738  0.339
1990 Raghavachari K, Rohlfing CM, Binkley JS. Structures and stabilities of sulfur clusters The Journal of Chemical Physics. 93: 5862-5874. DOI: 10.1063/1.459583  0.355
1990 Raghavachari K, Head‐Gordon M, Pople JA. Reply to comment on: Coupled cluster approach or quadratic configuration interaction? The Journal of Chemical Physics. 93: 1486-1487. DOI: 10.1063/1.459112  0.476
1990 Curtiss LA, Jones C, Trucks GW, Raghavachari K, Pople JA. Gaussian‐1 theory of molecular energies for second‐row compounds The Journal of Chemical Physics. 93: 2537-2545. DOI: 10.1063/1.458892  0.549
1990 Raghavachari K. Theoretical studies of clustering reactions. Sequential reactions of SiH+3 with silane The Journal of Chemical Physics. 92: 452-465. DOI: 10.1063/1.458448  0.349
1990 Raghavachari K, Pople JA, Replogle ES, Head-Gordon M. Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order The Journal of Physical Chemistry. 94: 5579-5586. DOI: 10.1021/J100377A033  0.609
1990 Raghavachari K, Pople JA, Replogle ES, Head-Gordon M, Handy NC. Size-consistent Brueckner theory limited to double and triple substitutions Chemical Physics Letters. 167: 115-121. DOI: 10.1016/0009-2614(90)85081-M  0.554
1989 Raghavachari K, Trucks GW. Highly correlated systems. Excitation energies of first row transition metals Sc–Cu Journal of Chemical Physics. 91: 1062-1065. DOI: 10.1063/1.457230  0.337
1989 Pople JA, Head‐Gordon M, Raghavachari K. Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski The Journal of Chemical Physics. 90: 4635-4636. DOI: 10.1063/1.456607  0.36
1989 Pople JA, Head‐Gordon M, Fox DJ, Raghavachari K, Curtiss LA. Gaussian‐1 theory: A general procedure for prediction of molecular energies The Journal of Chemical Physics. 90: 5622-5629. DOI: 10.1063/1.456415  0.56
1989 Raghavachari K, Trucks GW, Pople JA, Head-Gordon M. A fifth-order perturbation comparison of electron correlation theories Chemical Physics Letters. 157: 479-483. DOI: 10.1016/S0009-2614(89)87395-6  0.573
1989 Handy NC, Pople JA, Head-Gordon M, Raghavachari K, Trucks GW. Size-consistent Brueckner theory limited to double substitutions Chemical Physics Letters. 164: 185-192. DOI: 10.1016/0009-2614(89)85013-4  0.538
1988 Raghavachari K, Rohlfing CM. Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10 The Journal of Chemical Physics. 89: 2219-2234. DOI: 10.1063/1.455065  0.385
1988 Raghavachari K. Sequential clustering reactions of Si+ with silane: A theoretical study of the reaction mechanisms The Journal of Chemical Physics. 88: 1688-1702. DOI: 10.1063/1.454147  0.358
1988 Pople JA, Head-Gordon M, Raghavachari K. Corrections to correlations energies beyond fourth order moller-plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions International Journal of Quantum Chemistry. 34: 377-382. DOI: 10.1002/Qua.560340842  0.593
1987 Pople JA, Head‐Gordon M, Raghavachari K. Quadratic configuration interaction. A general technique for determining electron correlation energies The Journal of Chemical Physics. 87: 5968-5975. DOI: 10.1063/1.453520  0.521
1987 Raghavachari K, Binkley JS. Structure, stability, and fragmentation of small carbon clusters The Journal of Chemical Physics. 87: 2191-2197. DOI: 10.1063/1.453145  0.33
1987 DeFrees DJ, Raghavachari K, Schlegel HB, Pople JA, Schleyer PvR. Binary association complexes of lithium monohydride, beryllium dihydride, and borane. Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions The Journal of Physical Chemistry. 91: 1857-1864. DOI: 10.1021/J100291A034  0.464
1987 Raghavachari K, Sapse AM, Jain DC. Clusters of ionic molecules: octahedral vs. planar ring structures of lithium fluoride, lithium hydroxide and lithium amide hexamers Inorganic Chemistry. 26: 2585-2588. DOI: 10.1021/Ic00263A007  0.312
1986 Raghavachari K, Whiteside RA, Pople JA. Structures of small carbon clusters: Cyclic ground state of C6 The Journal of Chemical Physics. 85: 6623-6628. DOI: 10.1063/1.451444  0.537
1986 Raghavachari K. Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n=2–7,10) The Journal of Chemical Physics. 84: 5672-5686. DOI: 10.1063/1.449927  0.383
1985 Raghavachari K. Theoretical study of small silicon clusters: Cyclic ground state structure of Si3 The Journal of Chemical Physics. 83: 3520-3525. DOI: 10.1063/1.449157  0.317
1985 Raghavachari K, Sunil KK, Jordan KD. Theoretical study of the bonding in CuH and Cu2 The Journal of Chemical Physics. 83: 4633-4640. DOI: 10.1063/1.449034  0.31
1985 Raghavachari K. Basis set and electron correlation effects on the electron affinities of first row atoms The Journal of Chemical Physics. 82: 4142-4146. DOI: 10.1063/1.448856  0.341
1985 Raghavachari K. An augmented coupled cluster method and its application to the first‐row homonuclear diatomics The Journal of Chemical Physics. 82: 4607-4610. DOI: 10.1063/1.448718  0.383
1984 Snyder LC, Raghavachari K. Ab initio quantum chemical study of the dimerization of silicon monoxide The Journal of Chemical Physics. 80: 5076-5079. DOI: 10.1063/1.446577  0.339
1984 Raghavachari K, Chandrasekhar J, Gordon MS, Dykema K. Theoretical study of silylene insertion into nitrogen-hydrogen, oxygen-hydrogen, fluorine-hydrogen, phosphorus-hydrogen, sulfur-hydrogen, and chlorine-hydrogen bonds Journal of the American Chemical Society. 106: 5853-5859. DOI: 10.1021/Ja00332A016  0.465
1984 RAGHAVACHARI K, CHANDRASEKHAR J, GORDON MS, DYKEMA KJ. ChemInform Abstract: THEORETICAL STUDY OF SILYLENE INSERTION INTO NITROGEN-HYDROGEN, OXYGEN-HYDROGEN, FLUORINE-HYDROGEN, PHOSPHORUS-HYDROGEN, SULFUR-HYDROGEN, AND CHLORINE-HYDROGEN BONDS Chemischer Informationsdienst. 15. DOI: 10.1002/CHIN.198452029  0.349
1984 POPLE JA, RAGHAVACHARI K, FRISCH MJ, BINKLEY JS, VON RAGUE SCHLEYER P. ChemInform Abstract: COMPREHENSIVE THEORETICAL STUDY OF ISOMERS AND REARRANGEMENT BARRIERS OF EVEN-ELECTRON POLYATOMIC MOLECULES HMABHN (A, B = CARBON, NITROGEN, OXYGEN, AND FLUORINE) Chemischer Informationsdienst. 15. DOI: 10.1002/chin.198403060  0.466
1983 Raghavachari K, Haddon RC, Miller TA, Bondybey VE. Theoretical study of Jahn–Teller distortions in C6H+6 and C6F+6 The Journal of Chemical Physics. 79: 1387-1395. DOI: 10.1063/1.445897  0.334
1983 Pople JA, Raghavachari K, Frisch MJ, Binkley JS, Schleyer PVR. Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine) Journal of the American Chemical Society. 105: 6389-6399. DOI: 10.1021/Ja00359A005  0.646
1983 Del Bene JE, Frisch MJ, Raghavachari K, Pople JA, Schleyer PvR. A molecular orbital study of some lithium ion complexes The Journal of Physical Chemistry. 87: 73-78. DOI: 10.1021/J100224A018  0.596
1983 Frisch MJ, Raghavachari K, Pople JA, Bouma WJ, Radom L. Unusual low-energy isomers for simple radical cations Chemical Physics. 75: 323-329. DOI: 10.1016/0301-0104(83)85200-8  0.48
1983 Raghavachari K, Haddon RC, Schleyer PvR, Schaefer HF. Effects of electron correlation on the energies of 2-norbornyl cation structures. Evaluation of the nonclassical stabilization energy Journal of the American Chemical Society. 105: 5915-5917. DOI: 10.1002/Chin.198350048  0.303
1982 Raghavachari K. A theoretical study of the reaction surface for the H2O–Li2O system The Journal of Chemical Physics. 76: 5421-5426. DOI: 10.1063/1.442889  0.387
1982 DeFrees DJ, Raghavachari K, Schlegel HB, Pople JA. Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment Journal of the American Chemical Society. 104: 5576-5580. DOI: 10.1021/Ja00385A002  0.596
1982 Raghavachari K, Chandrasekhar J, Frisch MJ. Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates Journal of the American Chemical Society. 104: 3779-3781. DOI: 10.1021/Ja00377A065  0.529
1982 Del Bene JE, Frisch MJ, Raghavachari K, Pople JA. Molecular orbital study of some protonated bases The Journal of Physical Chemistry. 86: 1529-1535. DOI: 10.1021/J100206A013  0.517
1982 Duchovic RJ, Hase WL, Bernhard Schlegel H, Frisch MJ, Raghavachari K. Ab initio potential energy curve for CH bond dissociation in methane Chemical Physics Letters. 89: 120-125. DOI: 10.1016/0009-2614(82)83386-1  0.493
1982 Raghavachari K, Frisch MJ, Pople JA, von R. Schleyer P. The ground-state singlet potential surface for C2H4 Chemical Physics Letters. 85: 145-149. DOI: 10.1016/0009-2614(82)80319-9  0.506
1982 Pople JA, Frisch MJ, Raghavachari K, Schleyer PVR. The structure and stability of the acetylene dication Journal of Computational Chemistry. 3: 468-470. DOI: 10.1002/Jcc.540030403  0.476
1982 RAGHAVACHARI K, CHANDRASEKHAR J, FRISCH MJ. ChemInform Abstract: AB INITIO STUDY OF SILYLENE INSERTION INTO OXYGEN-HYDROGEN BONDS. STABILITY OF ZWITTERIONIC INTERMEDIATES Chemischer Informationsdienst. 13. DOI: 10.1002/CHIN.198241001  0.472
1981 Raghavachari K, Whiteside RA, Pople JA, Schleyer PVR. Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation Journal of the American Chemical Society. 103: 5649-5657. DOI: 10.1021/Ja00409A004  0.509
1981 Frisch MJ, Del Bene JE, Raghavachari K, Pople JA. Basis set dependence of correlation corrections to protonation energies Chemical Physics Letters. 83: 240-242. DOI: 10.1016/0009-2614(81)85453-X  0.488
1981 Raghavachari K, Pople JA. Calculation of one-electron properties using limited configuration interaction techniques International Journal of Quantum Chemistry. 20: 1067-1071. DOI: 10.1002/QUA.560200503  0.413
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