K. Raghavachari

发表

Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order

M. Head‐Gordon, J. Pople, K. Raghavachari, 1990 .

A fifth-order perturbation comparison of electron correlation theories

M. Head‐Gordon, J. Pople, K. Raghavachari, 1989 .

Gaussian-4 theory using reduced order perturbation theory.

L. Curtiss, K. Raghavachari, P. Redfern, 2007, The Journal of chemical physics.

Gaussian-4 theory.

L. Curtiss, K. Raghavachari, P. Redfern, 2007, The Journal of chemical physics.

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

L. Curtiss, J. Pople, K. Raghavachari, 1998 .

Pathways for initial water-induced oxidation of Si(100)

K. Raghavachari, B. Stefanov, 1998 .

Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.

Raghunath O. Ramabhadran, K. Raghavachari, Arkajyoti Sengupta, 2014, The journal of physical chemistry. B.

Gaussian‐1 theory: A general procedure for prediction of molecular energies

L. Curtiss, M. Head‐Gordon, J. Pople, 1989 .

Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation

L. Curtiss, J. Pople, K. Raghavachari, 1997 .

Assessment of Gaussian-3 and density functional theories for a larger experimental test set

L. Curtiss, J. Pople, K. Raghavachari, 2000 .

Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies.

L. Curtiss, K. Raghavachari, P. Redfern, 2005, The Journal of chemical physics.

Infrared spectroscopy of Si(111) surfaces after HF treatment: Hydrogen termination and surface morphology

Y. Chabal, K. Raghavachari, V. Burrows, 1988 .

Ideal hydrogen termination of the Si (111) surface

Y. Chabal, K. Raghavachari, G. Trucks, 1990 .

Mo Insertion into the H2 Bond in MoxSy- + H2 Reactions.

K. Raghavachari, C. Jarrold, A. Gupta, 2019, The journal of physical chemistry. A.

Gaussian-3 and related methods for accurate thermochemistry

L. Curtiss, K. Raghavachari, L A Curtiss, 2002 .

Vibrational interactions at surfaces: H2O on Si(100)

Y. Chabal, K. Raghavachari, L. M. Struck, 1996 .

Oxidation of Si(100)2 × 1: thermodynamics of oxygen insertion and migration

K. Raghavachari, B. Stefanov, 1997 .

Vibrational study of silicon oxidation: H2O on Si(100)

Gwyn P. Williams, G. Flynn, Y. Chabal, 1997 .

Heterogeneous nucleation of oxygen on silicon: Hydroxyl-mediated interdimer coupling on Si(100)-(2 × 1)

Y. Chabal, K. Raghavachari, B. Stefanov, 1998 .

Perspective on “Density functional thermochemistry. III. The role of exact exchange”

Krishnan Raghavachari, K. Raghavachari, 2000 .

Gaussian-3 theory using reduced Mo/ller-Plesset order

Krishnan Raghavachari, Vitaly A. Rassolov, Paul C. Redfern, 1999 .

The surface science of semiconductor processing: gate oxides in the ever-shrinking transistor

Krishnan Raghavachari, Yves J. Chabal, Y. Chabal, 2002 .

In‐vitro and In‐vivo Photocatalytic Cancer Therapy with Biocompatible Iridium(III) Photocatalysts

K. Raghavachari, Samya Banerjee, Can Huang, 2021 .

New insights into the vacuum UV photodissociation of peptides.

R. Parthasarathi, K. Raghavachari, J. Reilly, 2010, Journal of the American Chemical Society.

First-Principles Study of The Etching Reactions of HF and H 2 O with Si/SiO 2 Surfaces

Y. Chabal, K. Raghavachari, G. Trucks, 1993 .

Gaussian‐1 theory of molecular energies for second‐row compounds

Krishnan Raghavachari, Larry A. Curtiss, Gary W. Trucks, 1990 .

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules.

Krishnan Raghavachari, K. Raghavachari, A. Saha, 2015, Chemical reviews.

Gaussian-2 theory using reduced Moller--Plesset orders

Krishnan Raghavachari, Larry A. Curtiss, John A. Pople, 1993 .

Gaussian-3 theory using coupled cluster energies

Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss, 1999 .

Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets.

L. Curtiss, J. Pople, K. Raghavachari, 2001 .

Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.

K. Raghavachari, K. Jose, K. V. Jovan Jose, 2017, Journal of chemical theory and computation.

Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method.

K. Raghavachari, Bishnu Thapa, Sruthy K Chandy, 2020, Physical chemistry chemical physics : PCCP.

Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules

K. Raghavachari, K. V. Jovan Jose, 2015 .

Molecules‐in‐Molecules Fragment‐Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules

K. Raghavachari, K. Jose, 2017 .

Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptides.

K. Raghavachari, K. Jose, 2016, Chirality.

Calculation of one‐electron properties using limited configuration interaction techniques

J. Pople, K. Raghavachari, 1981 .

The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

Raghunath O. Ramabhadran, K. Raghavachari, 2014, Accounts of chemical research.

An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2014, Journal of the American Chemical Society.

Theoretical study of Ga4As4, Al4P4, and Mg4S4 clusters

K. Raghavachari, M. Al‐Laham, 1993 .

Theoretical study of small aluminum phosphide and magnesium sulfide clusters

K. Raghavachari, G. Trucks, M. Al‐Laham, 1992 .

Theoretical study of small gallium arsenide clusters

K. Raghavachari, M. Al‐Laham, 1991 .

Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin.

Raghunath O. Ramabhadran, K. Raghavachari, J. Zaleski, 2011, Journal of the American Chemical Society.

In-Rich Surface Growth on P-Rich InP(001) (2 × 1) Surface: Structural and Mechanistic Study

K. Raghavachari, I. Bandyopadhyay, 2008 .

Al-H bond formation in hydrated aluminum oxide cluster anions.

K. Raghavachari, Ujjal Das, 2006, The Journal of chemical physics.

Validity of additivity approximations used in GAUSSIAN‐2 theory

John E. Carpenter, Krishnan Raghavachari, Larry A. Curtiss, 1992 .

The accurate determination of enthalpies of formation

L. Curtiss, J. Pople, K. Raghavachari, 1993 .

Structure and Stability of Molecular Carbon: Importance of Electron Correlation [Phys. Rev. Lett. 75, 3870 (1995)]

J. Grossman, K. Raghavachari, L. Mitas, 1996 .

Interaction of water, methanol, and ammonia with AlxOy-: a comparative theoretical study of Al5O4- versus Al3O3-.

K. Raghavachari, Ujjal Das, 2007, The Journal of chemical physics.

Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations.

K. Raghavachari, Ujjal Das, C. Jarrold, 2005, The Journal of chemical physics.

Comparative study of water reactivity with Mo₂O(y)⁻ and W₂O(y)⁻ clusters: a combined experimental and theoretical investigation.

K. Raghavachari, C. Jarrold, A. Saha, 2014, The Journal of chemical physics.

New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides.

Raghunath O. Ramabhadran, K. Raghavachari, David W. Rothgeb, 2013, Journal of the American Chemical Society.

Strong CH...halide hydrogen bonds from 1,2,3-triazoles quantified using pre-organized and shape-persistent triazolophanes.

K. Raghavachari, A. Flood, I. Bandyopadhyay, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structure of the 2-butyl cation. Hydrogen bridged or methyl bridged?

K. Raghavachari, P. Schleyer, W. Koch, 1990 .

Theoretical study of C3, C−3 and C+3

K. Raghavachari, 1990 .

Electronic structure and bonding in icosahedral C60

Robert C. Haddon, Krishnan Raghavachari, R. Haddon, 1986 .

Defective Buckyballs: Alternative Structural Isomers of C 60

K. Raghavachari, C. Rohlfing, 1992 .

Relationship between aromatic character and hydrogen chain systems

R. Haddon, K. Raghavachari, M. Whangbo, 1984 .

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.

K. Raghavachari, A. Saha, 2015, Journal of chemical theory and computation.

Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter.

K. Raghavachari, A. Flood, Arkajyoti Sengupta, 2018, Chemistry.

Structure of C60O: unexpected ground state geometry

K. Raghavachari, 1992 .

Fullerene derivatives. Comparative theoretical study of C60O and C60CH2

K. Raghavachari, C. Sosa, 1993 .

Bonding and Interparticle Interactions of Silica Nanoparticles

K. Raghavachari, J. Batteas, M. K. Weldon, 2003 .

Thiophene-Phenylene and Thiophene-Thiazole Oligomeric Semiconductors with High Field-Effect Transistor On/Off Ratios

K. Raghavachari, A. J. Lovinger, H. Katz, 2001 .

Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles.

K. Schulten, K. Raghavachari, A. Flood, 2016, Journal of the American Chemical Society.

Solution-Mediated Annealing Pathways Are Critical for Supramolecular Ordering of Complex Macrocycles at Surfaces

K. Raghavachari, A. Flood, P. Ortoleva, 2020 .

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

Philipp W. Raess, K. Raghavachari, P. Raess, 2007 .

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−

K. Raghavachari, C. Jarrold, B. Chatterjee, 2003 .

Organic and biomolecular chemistry multi-state amine sensing by electron transfers in a BODIPY probe.

K. Raghavachari, A. Flood, B. Qiao, 2019, Organic & biomolecular chemistry.

Raman Spectroscopy of Size Selected, Matrix Isolated Si Clusters

C. A. Murray, M. Jarrold, K. Raghavachari, 1994 .

Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations.

Nicholas J. Mayhall, K. Raghavachari, E. Hossain, 2009, The Journal of chemical physics.

A vibrational study of ethanol adsorption on Si(100)

Gwyn P. Williams, G. Flynn, Y. Chabal, 1997 .

Ab initio potential energy curve for CH bond dissociation in methane

M. Frisch, K. Raghavachari, H. Schlegel, 1982 .

Unsymmetrical n-Channel Semiconducting Naphthalenetetracarboxylic Diimides Assembled via Hydrogen Bonds

K. Raghavachari, A. J. Lovinger, H. Katz, 2003 .

Theoretical study of Jahn–Teller distortions in C6H+6 and C6F+6

R. Haddon, K. Raghavachari, V. Bondybey, 1983 .

Cooperative Formation of Icosahedral Proline Clusters from Dimers

Alexander D. Jacobs, K. Raghavachari, R. Horness, 2017, Journal of The American Society for Mass Spectrometry.

In situ vibrational study of SiO2/liquid interfaces

H. Fukidome, Y. Chabal, K. Raghavachari, 2002 .

Si–H bending modes as a probe of local chemical structure: Thermal and chemical routes to decomposition of H2O on Si(100)-(2×1)

Y. Chabal, K. Raghavachari, B. Stefanov, 2000 .

Hydrogen bonding considerations in silica gels

K. Nassau, K. Raghavachari, 1988 .

Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media.

K. Raghavachari, Bishnu Thapa, 2019, Journal of chemical theory and computation.

Anion Binding in Solution: Beyond the Electrostatic Regime

K. Raghavachari, A. Flood, Arkajyoti Sengupta, 2017 .

Hydrogen evolution from water through metal sulfide reactions.

K. Raghavachari, A. Saha, 2013, The Journal of chemical physics.

Addition of NH3 to Al3O3-.

K. Raghavachari, Ujjal Das, C. Jarrold, 2006, The Journal of chemical physics.

Structures of Mo2Oy- and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations.

K. Raghavachari, C. Jarrold, B. Yoder, 2005, The Journal of chemical physics.

Sequential clustering reactions of SiH + with silane: An ab initio molecular orbital study

K. Raghavachari, 1991 .

First-principles study of the thermal reactions of H2 with germanosilicate optical fibers

K. Raghavachari, Bulin Zhang, 1994 .

Sequential reactions of SiH+2 with silane: A theoretical study

K. Raghavachari, 1992 .

Structures and stabilities of sulfur clusters

K. Raghavachari, J. Binkley, C. Rohlfing, 1990 .

Molecular orbital studies on cyclic sulfur clusters: S6S12

K. Raghavachari, J. Binkley, C. Rohlfing, 1990 .

Theoretical studies of clustering reactions. Sequential reactions of SiH+3 with silane

K. Raghavachari, 1990 .

Small elemental clusters: theoretical study of P, P2, P4 and P8

R. Haddon, K. Raghavachari, J. Binkley, 1985 .

Comparative assessment of QM-based and MM-based models for prediction of protein-ligand binding affinity trends.

K. Raghavachari, Bishnu Thapa, S. Maier, 2022, Physical chemistry chemical physics : PCCP.

Binding energies and electron affinities of small silicon clusters (n=2–5)

L. Curtiss, K. Raghavachari, P. Deutsch, 1992 .

Surface infrared study of Si(100)-(2×1)H

Y. Chabal, K. Raghavachari, 1984 .

Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems

K. Raghavachari, M. Hybertsen, A. Pasquarello, 2000 .

Mechanistic studies of silicon oxidation

Y. Chabal, K. Raghavachari, B. Stefanov, 1999 .

The microscopic origin of optical phonon evolution during water oxidation of Si(100)

Y. Chabal, K. Raghavachari, M. K. Weldon, 2003 .

Cluster models for the photoabsorption of divalent defects in silicate glasses: Basis set and cluster size dependence

K. Raghavachari, B. Stefanov, 1997 .

Theoretical investigations on electron trap generation by fluorine atoms in SiO2 film

K. Raghavachari, G. Gilmer, S. Hillenius, 1995 .

Host-Host Interactions Control Self-assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co-assembled with anti-Electrostatic Bisulfate Dimers.

K. Raghavachari, A. Flood, M. Pink, 2018, Chemistry.

Water-saturated Si(100)-(2×1): Kinetic Monte Carlo simulations of thermal oxygen incorporation

Y. Chabal, K. Raghavachari, M. K. Weldon, 2001 .

Temperature-Programmed Desorption (TPD) and Density Functional Theory (DFT) Study Comparing the Adsorption of Ethyl Halides on the Si(100) Surface

K. Raghavachari, J. Zhao, A. Teplyakov, 2017 .

Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen

K. Raghavachari, Arkajyoti Sengupta, D. Peters, 2015 .

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.

K. Raghavachari, E. Hossain, David W. Rothgeb, 2009, The Journal of chemical physics.

Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)]

M. Frisch, K. Raghavachari, H. Hratchian, 2012 .

Design of organic transistor semiconductors for logic elements, displays, and sensors

Howard E. Katz, Ananth Dodabalapur, Krishnan Raghavachari, 2001, SPIE Optics + Photonics.

ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking.

K. Raghavachari, N. Mayhall, Vikrant Tripathy, 2022, Journal of chemical theory and computation.

Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites.

Yongzhu Fu, K. Raghavachari, A. Siedle, 2018, Physical chemistry chemical physics : PCCP.

Probing occupied states of the molecular layer in Au-alkanedithiol-GaAs diodes.

D. Lang, M. Halls, K. West, 2005, The journal of physical chemistry. B.

Electronic and geometric structure of C72

K. Raghavachari, 1993 .

Structural Isomers of C 70

K. Raghavachari, 1992 .

Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters

R. V. Duyne, M. Jarrold, K. Raghavachari, 1998 .

Lineshape analysis of the SiH stretching mode of the ideally H-terminated Si(111) surface: the role of dynamical dipole coupling

K. Raghavachari, P. Jakob, Y. Chabal, 1991 .

Anions Stabilize Each Other inside Macrocyclic Hosts.

K. Raghavachari, A. Flood, J. Karty, 2016, Angewandte Chemie.

Fundamental Design Rules for Turning on Fluorescence in Ionic Molecular Crystals

K. Raghavachari, A. Flood, B. Qiao, 2019 .

On comparison of experimental thermochemical data with G3 theory.

L. Curtiss, J. Pople, K. Raghavachari, 2001 .

Theoretical study of the bonding in CuH and Cu2

K. Raghavachari, K. Jordan, K. Sunil, 1985 .

Photoabsorption and photoluminescence of divalent defects in silicate and germanosilicate glasses: First-principles calculations

K. Raghavachari, Bulin Zhang, 1997 .

Hydroxyl migration in heterotrimetallic clusters: an assessment of fluxionality pathways.

K. Raghavachari, D. Adhikari, 2014, The journal of physical chemistry. A.

Proton-Coupled, Low-Energy Pathway for Electrocatalytic CO2 Reduction at Re(Diimine) Complexes with a Conjugated Pyrazinyl Moiety.

K. Raghavachari, Liang-Shi Li, Sruthy K Chandy, 2022, Inorganic chemistry.

Silanone ( Si = O ) on Si(100): intermediate for initial silicon oxidation

Y. Chabal, K. Raghavachari, E. Garfunkel, 2002 .

Unusual products observed in gas-phase W(x)O(y)- + H2O and D2O reactions.

K. Raghavachari, E. Hossain, David W. Rothgeb, 2009, The Journal of chemical physics.

Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

J. Pople, K. Raghavachari, P. Schleyer, 1981 .

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

J. Pople, K. Raghavachari, H. Schlegel, 1987 .

From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Chemistry.

Naphthalene and azulene: Theoretical comparison

R. Haddon, K. Raghavachari, 1983 .

Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters.

K. Raghavachari, Arkajyoti Sengupta, Sibali Debnath, 2019, The journal of physical chemistry. A.

Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment

J. Pople, K. Raghavachari, H. Schlegel, 1982 .

Theoretical study of SN2 reactions involving cationic substrates

J. Chandrasekhar, K. Raghavachari, R. C. Burnier, 1984 .

THEORETICAL STUDY OF JAHN-TELLER DISTORTIONS IN BENZENE CATION (C6H6+) AND PERFLUOROBENZENE CATION (C6F6+)

R. Haddon, K. Raghavachari, V. Bondybey, 1983 .

MOLECULAR ORBITAL STUDY OF THE HOMOCYCLOPROPENYLIUM CATION

R. Haddon, K. Raghavachari, 1983 .

Planar cis-[10]annulene and azulene revisited

R. Haddon, K. Raghavachari, 1982 .

Comparative molecular orbital study of [6]-, [10]-, and [18]annulenes and the bridged [10]annulenes

R. Haddon, K. Raghavachari, 1985 .

Ground state of C70O: oxygen bridging at the equatorial belt

K. Raghavachari, C. Rohlfing, 1992 .

PLANAR CIS-(10)ANNULENE AND AZULENE REVISITED

R. Haddon, K. Raghavachari, 1982 .

An ab initio study of the harmonic force field and vibrational frequencies of thionylimide: Basis set and electron correlation effects

K. Raghavachari, 1982 .

COMPARATIVE MOLECULAR ORBITAL STUDY OF (6)-, (10)-, AND (18)ANNULENES AND THE BRIDGED (10)ANNULENES

R. Haddon, K. Raghavachari, 1985 .

Rehybridization and π-orbital alignment: the key to the existence of spheroidal carbon clusters

Louis E. Brus, Robert C. Haddon, Krishnan Raghavachari, 1986 .

Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study

K. Raghavachari, P. Ortoleva, Jing Yang, 2019, The Journal of Physical Chemistry C.

Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters.

K. Raghavachari, A. Saha, C. A. Kumar, 2017, The journal of physical chemistry. A.

Assessment of parametrized core correlation schemes in Gaussian-3 theory

L. Curtiss, K. Raghavachari, P. Redfern, 2002 .

First-Principles Quantum Chemical Investigations of Silicon Oxidation

K. Raghavachari, 2001 .

ACCURATE DENSITY FUNCTIONAL THERMOCHEMISTRY FOR LARGER MOLECULES

L. Curtiss, K. Raghavachari, B. Stefanov, 1997 .

Role of weakly bound complexes in temperature-dependence and relative rates of M(x)O(y)(-) + H2O (M = Mo, W) reactions.

K. Raghavachari, C. Jarrold, Jared O. Kafader, 2016, The Journal of chemical physics.

Gn theory

L. Curtiss, K. Raghavachari, P. Redfern, 2011 .

Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities

L. Curtiss, K. Raghavachari, 1998 .

Relationship between aromatic character and hydrogen chain systems

R. Haddon, K. Raghavachari, M. Whangbo, 1984 .

Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism.

K. Raghavachari, Qiqi Li, Liang-Shi Li, 2015, The journal of physical chemistry letters.

C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2014, The journal of physical chemistry. A.

Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching.

K. Raghavachari, A. Flood, Yun Liu, 2018, Journal of the American Chemical Society.

Gaussian-2 theory for molecular energies of first- and second-row compounds

Krishnan Raghavachari, Larry A. Curtiss, Gary W. Trucks, 1991 .

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)

M. Frisch, J. Pople, K. Raghavachari, 1983 .

Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles.

Bo Qiao, Maren Pink, Krishnan Raghavachari, 2015, Journal of the American Chemical Society.

Electrochemical reduction of 2-chloro-N-phenylacetamides at carbon and silver cathodes in dimethylformamide

K. Raghavachari, Arkajyoti Sengupta, M. Mubarak, 2014 .

Photochemical Stability of Pentacene and a Substituted Pentacene in Solution and in Thin Films

Theo Siegrist, Howard E. Katz, Krishnan Raghavachari, 2004 .

Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates

J. Chandrasekhar, M. Frisch, K. Raghavachari, 1982 .

Methyllithium and its oligomers. Structural and energetic relationships

Krishnan Raghavachari, K. Raghavachari, Elmar Kaufmann, 1988 .

Electrochemistry of substituted salen complexes of nickel(II): Nickel(I)-catalyzed reduction of alkyl and acetylenic halides

Kent J. Griffith, K. Raghavachari, J. Karty, 2010 .

Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10

Krishnan Raghavachari, K. Raghavachari, C. Rohlfing, 1988 .

Structure, stability, and fragmentation of small carbon clusters

Krishnan Raghavachari, J. S. Binkley, K. Raghavachari, 1987 .

Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n=2–7,10)

K. Raghavachari, 1986 .

Theoretical study of small silicon clusters: Cyclic ground state structure of Si3

K. Raghavachari, 1985 .

Krishnan Raghavachari, Gary W. Trucks, K. Raghavachari, 1989 .

Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Chemistry.

Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Organic letters.

Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes.

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2011, Chemical communications.

Revealing the Hidden Costs of Organization in Host-Guest Chemistry Using Chloride-Binding Foldamers and Their Solvent Dependence.

K. Raghavachari, A. Flood, Sibali Debnath, 2022, Journal of the American Chemical Society.

Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions.

K. Raghavachari, K. Jose, Arkajyoti Sengupta, 2018, Journal of chemical theory and computation.

Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions.

K. Raghavachari, A. Gupta, Benjamin C. Gamoke, 2021, The journal of physical chemistry. A.

Accurate Theoretical Studies of Small Elemental Clusters

L. Curtiss, K. Raghavachari, 1995 .

Structures of Si10. Are there conventionally bonded low-energy isomers?

Krishnan Raghavachari, K. Raghavachari, C. Rohlfing, 1992 .

Electronic structures of the negative ions Si−2 –Si−10: Electron affinities of small silicon clusters

K. Raghavachari, C. Rohlfing, 1991 .

Theoretical studies on silicon clusters

K. Raghavachari, 1990 .

Plug-and-Play Optical Materials from Fluorescent Dyes and Macrocycles

K. Raghavachari, Wei Zhao, A. Flood, 2020, Chem.

GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES

Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss, 1999 .

Infrared spectroscopy of Si(111) and Si(100) surfaces after HF treatment: Hydrogen termination and surface morphology

G. S. Higashi, Krishnan Raghavachari, Yves J. Chabal, 1989 .

Zero-overlap Fluorophores for Fluorescent Studies at Any Concentration.

K. Raghavachari, A. Flood, Tumpa Sadhukhan, 2020, Journal of the American Chemical Society.

A theoretical study of the reaction surface for the H2O–Li2O system

K. Raghavachari, 1982 .

Basis set and electron correlation effects on the electron affinities of first row atoms

K. Raghavachari, 1985 .

First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances.

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2009, Journal of the American Chemical Society.

Electronic excitation and .pi.-electron interaction in borazine

J. P. Doering, K. Raghavachari, A. Gedanken, 1986 .

Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption.

J. M. Espinosa-Duran, K. Raghavachari, A. Flood, 2018, Chemical communications.

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.

Krishnan Raghavachari, K. Raghavachari, K. Jose, 2015, Journal of chemical theory and computation.

Unusual low-energy isomers for simple radical cations

W. Bouma, L. Radom, M. Frisch, 1983 .

Role of Free Radicals in the Photo-oxidation of Fe+2 in Acidic Solutions of Ferrocyanide

K. Raghavachari, D. Jain, R. Mitra, 1963, Nature.

Perspective on “Density functional thermochemistry. III. The role of exact exchange”

K. Raghavachari, 2000 .

Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies

L. Curtiss, K. Raghavachari, 1995 .

Chlorination of hydrogen-terminated silicon (111) surfaces

N. Lewis, M. Halls, Y. Chabal, 2005 .

Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules.

Nicholas J Mayhall, Krishnan Raghavachari, K. Raghavachari, 2012, Journal of chemical theory and computation.

Quadratic configuration interaction. A general technique for determining electron correlation energies

Martin Head-Gordon, Krishnan Raghavachari, John A. Pople, 1987 .

G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation.

K. Raghavachari, Bishnu Thapa, S. Maier, 2020, Physical chemistry chemical physics : PCCP.

Electrochemical reduction of (1R,2r,3S,4R,5r,6S)-hexachlorocyclohexane (Lindane) at carbon cathodes in dimethylformamide

K. Raghavachari, M. Foley, D. Peters, 2011 .

The structure of n‐alkanes: High precision abinitio calculation and relation to vibrational spectra

Krishnan Raghavachari, Herbert L. Strauss, R. G. Snyder, 1986 .

Clusters of ionic molecules: octahedral vs. planar ring structures of lithium fluoride, lithium hydroxide and lithium amide hexamers

K. Raghavachari, A. Sapse, D. C. Jain, 1987 .

Theoretical studies of lithium fluoride, lithium hydroxide, and lithium amide tetramers

K. Raghavachari, P. Schleyer, A. Sapse, 1985 .

Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n‐butane

Krishnan Raghavachari, K. Raghavachari, 1984 .

Electronic and vibrational analysis of porphyrazine liquid-crystalline structure: Toward photochemical phase switching

K. Raghavachari, J. Zaleski, D. Dye, 2008 .

Theoretical studies in the norbornadiene-quadricyclane system

R. Haddon, K. Raghavachari, H. D. Roth, 1983 .

Theoretical Studies of LiF, LiOH, and LiNH2Tetramers.

K. Raghavachari, P. Schleyer, A. Sapse, 1986 .

Clusters of Ionic Molecules: Octahedral vs. Planar Ring Structures of LiF, LiOH, and LiNH2 Hexamers.

K. Raghavachari, A. Sapse, D. C. Jain, 1987 .

Electronic structures and water reactivity of mixed metal sulfide cluster anions.

K. Raghavachari, A. Saha, 2014, The Journal of chemical physics.

Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation

L. Curtiss, J. Pople, K. Raghavachari, 1991 .

The structure and stability of the acetylene dication

M. Frisch, J. Pople, K. Raghavachari, 1982 .

QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.

M. Frisch, K. Raghavachari, H. Hratchian, 2011, The Journal of chemical physics.

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

Thom Vreven, Krishnan Raghavachari, Michael J Frisch, 2008, The Journal of chemical physics.

Effects of electron correlation on the energies of 2-norbornyl cation structures: evaluation of the nonclassical stabilization energy

H. Schaefer, R. Haddon, K. Raghavachari, 1983 .

Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 Reduction.

K. Raghavachari, Qiqi Li, Liang-Shi Li, 2017, Journal of the American Chemical Society.

Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski

M. Head‐Gordon, J. Pople, K. Raghavachari, 1989 .

An augmented coupled cluster method and its application to the first‐row homonuclear diatomics

Krishnan Raghavachari, K. Raghavachari, 1985 .

Sequential clustering reactions of Si+ with silane: A theoretical study of the reaction mechanisms

K. Raghavachari, 1988 .

A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues.

K. Raghavachari, Alexander B. Pacheco, S. Iyengar, 2016, Physical chemistry chemical physics : PCCP.

Structures of small carbon clusters: Cyclic ground state of C6

J. Pople, K. Raghavachari, R. Whiteside, 1986 .

Gas‐phase nitrosation of benzene: Theoretical investigations

K. Raghavachari, W. D. Reents, R. Haddon, 1986 .

Molecular orbital study of some protonated bases

M. Frisch, J. Pople, K. Raghavachari, 1982 .

Basis set dependence of correlation corrections to protonation energies

M. Frisch, J. Pople, K. Raghavachari, 1981 .

A Fragmentation-Based Graph Embedding Framework for QM/ML.

K. Raghavachari, E. Collins, Eric M. Collins, 2021, The journal of physical chemistry. A.

Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies

L. Curtiss, J. Pople, K. Raghavachari, 1995 .

Covalent Group IV Atomic Clusters

M. Schlüter, K. Raghavachari, R. Freeman, 1987, Science.

Fragmentation of Neutral and Ionic Carbon Clusters

K. Raghavachari, J. Binkley, 1987 .

Si3Si7. Experimental and theoretical infrared spectra

K. Raghavachari, W. Weltner, R. Zee, 1995 .

Krishnan Raghavachari, Gary W. Trucks, John A. Pople, 1989 .

Theoretical structure of the heptahydrodiborate(1-) (B2H7-) anion

K. Raghavachari, P. Schleyer, G. Spitznagel, 1983 .

Theoretical studies on carbon and silicon clusters: comparison of the structures and stabilities of neutral and ionic forms

K. Raghavachari, 1989 .

Size-consistent Brueckner theory limited to double substitutions

Nicholas C. Handy, Martin Head-Gordon, Krishnan Raghavachari, 1989 .

Gaussian-3 theory using scaled energies

L. Curtiss, J. Pople, K. Raghavachari, 2000 .

ASSESSMENT OF COMPLETE BASIS SET METHODS FOR CALCULATION OF ENTHALPIES OF FORMATION

Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss, 1998 .

Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies.

Krishnan Raghavachari, Larry A. Curtiss, L. Curtiss, 1997 .

Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling

Carlo Adamo, Ilaria Ciofini, Frédéric Labat, 2011 .

Primary event in the thermal dehydrochlorination of pristine poly(vinyl chloride): intermediacy of a cyclic chloronium ion

R. Haddon, K. Raghavachari, W. H. Starnes, 1982 .

Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation

L. Curtiss, J. Pople, K. Raghavachari, 1999 .

Applications of isodesmic‐type reactions for computational thermochemistry

K. Raghavachari, E. Collins, B. Chan, 2020 .

Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH).

K. Raghavachari, Arkajyoti Sengupta, 2014, Journal of chemical theory and computation.

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy.

Krishnan Raghavachari, Raghunath O. Ramabhadran, Raghunath O. Ramabhadran, 2013, Journal of chemical theory and computation.

Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods.

Raghunath O. Ramabhadran, K. Raghavachari, 2012, The journal of physical chemistry. A.

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy.

Raghunath O. Ramabhadran, K. Raghavachari, 2011, Journal of chemical theory and computation.

Theoretical study of the reaction mechanism for the interaction of Si+ with disilane

K. Raghavachari, M. Al‐Laham, 1991 .

A molecular orbital study of some lithium ion complexes

Paul von Ragué Schleyer, Michael J. Frisch, Krishnan Raghavachari, 1983 .

Theoretical Study of Silylene Insertion into N-H, O-H, F-H, P-H, S-H, and Cl-H Bonds

J. Chandrasekhar, M. Gordon, K. Raghavachari, 1984 .

Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss, 1998 .

Structures and vibrational frequencies of carbon molecules (C60, C70, and C84)

K. Raghavachari, Cleste McMichael Rohlfing, 1991 .

Fragmentation of small silicon clusters

K. Raghavachari, C. Rohlfing, 1988 .

Raman spectra of size-selected silicon clusters and comparison with calculated structures

A. Ogura, Krishnan Raghavachari, C. A. Murray, 1993, Nature.

The ground-state singlet potential surface for C2H4

M. Frisch, J. Pople, K. Raghavachari, 1982 .

Optical properties of point defects in SiO2 from time-dependent density functional theory

K. Raghavachari, G. Pacchioni, D. Ricci, 2002 .

Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG Conformers.

K. Raghavachari, D. Clemmer, T. J. El‐Baba, 2018, Journal of chemical theory and computation.

Infrared spectroscopy of Si(111) and Si(100) surfaces after HF treatment: Hydrogen termination and surface morphology

Y. Chabal, K. Raghavachari, V. Burrows, 1989 .

Abinitio quantum chemical study of the dimerization of silicon monoxide

K. Raghavachari, L. C. Snyder, 1984 .

Predicting PH vibrations of gas phase molecules and surface‐adsorbed species using bond length‐frequency correlations

Krishnan Raghavachari, Ujjal Das, K. Raghavachari, 2009, J. Comput. Chem..

Direct Electrochemical Reduction of Acetochlor at Carbon and Silver Cathodes in Dimethylformamide

L. A. Baker, K. Raghavachari, J. Karty, 2020, Journal of The Electrochemical Society.

Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine.

Raghunath O. Ramabhadran, K. Raghavachari, Arkajyoti Sengupta, 2013, The journal of physical chemistry. A.

Photodissociation of Charge Tagged Peptides

R. Parthasarathi, K. Raghavachari, J. Reilly, 2012, Journal of The American Society for Mass Spectrometry.

Spectroscopic studies of H-decorated interstitials and vacancies in thin-film silicon exfoliation

Y. Chabal, K. Raghavachari, B. Stefanov, 1999 .

Infrared Intensities of ν(Si−H) on H/Si(100)-2×1: Effect of O Incorporation and Agglomeration

M. Halls, K. Raghavachari, 2004 .

G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon.

K. Raghavachari, A. Karton, B. Chan, 2019, Journal of chemical theory and computation.

Mechanistic Role of Two-State Reactivity in a Molecular MoS2 Edge-Site Analogue for Hydrogen Evolution Electrocatalysis.

K. Raghavachari, C. Jarrold, Richard N Schaugaard, 2018, Inorganic chemistry.

Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations.

K. Raghavachari, J. Raff, M. Edelmann, 2017, Physical chemistry chemical physics : PCCP.

Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost

Krishnan Raghavachari, Arkajyoti Sengupta, Raghunath O. Ramabhadran, 2016, J. Comput. Chem..

Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Bishnu Thapa, Tumpa Sadhukhan, 2019, Journal of chemical theory and computation.

Multiple Solutions to the Single-Reference CCSD Equations for NiH.

Nicholas J Mayhall, Krishnan Raghavachari, K. Raghavachari, 2010, Journal of chemical theory and computation.

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials.

Nicholas J Mayhall, Krishnan Raghavachari, K. Raghavachari, 2011, Journal of chemical theory and computation.

Restricted-Open-Shell G4(MP2)-Type Procedures.

L. Radom, K. Raghavachari, A. Karton, 2016, The journal of physical chemistry. A.

Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction.

M. Halls, K. Raghavachari, 2005, Nano letters.

Imperfections on the chemically prepared, ideally H-terminated Si(111)-(1 × 1) surfaces

Y. Chabal, K. Raghavachari, P. Dumas, 1993 .

Kinetic model of the chemical etching of Si(111) surfaces by buffered HF solutions

Y. Chabal, K. Raghavachari, R. Becker, 1992 .

Adsorbate−Surface Phonon Interactions in Deuterium-Passivated Si(111)-(1 × 1)

Y. Chabal, K. Raghavachari, D. Michalak, 2008 .

Step relaxation and surface stress at H-terminated vicinal Si(111)

Y. Chabal, K. Raghavachari, P. Jakob, 1993 .

Reprint of: A fifth-order perturbation comparison of electron correlation theories

M. Head‐Gordon, J. Pople, K. Raghavachari, 2013 .

Size-consistent Brueckner theory limited to double and triple substitutions

M. Head‐Gordon, J. Pople, K. Raghavachari, 1990 .

PHOTOINDUCED ELECTRON TRANSFER REACTIONS. EVIDENCE FOR TWO DIFFERENT RADICAL CATIONS OF HEXAMETHYL(DEWAR BENZENE)

K. Raghavachari, H. D. Roth, M. Schilling, 1984 .

Electrochemical reduction of 5-chloro-2-(2,4-dichlorophenoxy)phenol (triclosan) in dimethylformamide

K. Raghavachari, M. Foley, M. Mubarak, 2010 .

Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Liang-Shi Li, Benjamin W. Noffke, 2020, Journal of chemical theory and computation.

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

Krishnan Raghavachari, Hrant P Hratchian, K. Raghavachari, 2008, The Journal of chemical physics.

Experimental and theoretical determination of the magnetic susceptibility of C60 and C70

F. A. Thiel, A. J. Muller, A. R. Kortan, 1991, Nature.

In-vitro and In-vivo Photo-catalytic Cancer Therapy with Bio-compatible Iridium(III) Photo-catalysts.

K. Raghavachari, Samya Banerjee, Can Huang, 2021, Angewandte Chemie.

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients.

K. Raghavachari, H. Hratchian, N. Mayhall, 2010, The Journal of chemical physics.

Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach.

K. Raghavachari, Bishnu Thapa, Ankur K Gupta, 2019, Journal of chemical theory and computation.

Oxygen Activation by N-doped Graphitic Carbon Nanostructures

K. Raghavachari, Qiqi Li, Liang-Shi Li, 2015 .

Electrocatalytic oxygen activation by carbanion intermediates of nitrogen-doped graphitic carbon.

K. Raghavachari, Qiqi Li, Liang-Shi Li, 2014, Journal of the American Chemical Society.

Interaction of Lewis Acids with Si(100)-2×1 and Ge(100)-2×1 Surfaces

K. Raghavachari, G. Ferguson, Ujjal Das, 2009 .

INITIAL H2O-INDUCED OXIDATION OF SI(100)-(2 X 1)

Y. Chabal, K. Raghavachari, B. Stefanov, 1997 .

Electrostatic potential, polarization, shielding, and charge transfer in endohedral complexes of the C60, C70, C76, C78, C82, and C84 clusters

K. Raghavachari, J. Cioslowski, 1993 .

Hydrogen adsorption on phosphorus-rich ( 2 × 1 ) indium phosphide (001)

Q. Fu, K. Raghavachari, Gang Chen, 2002 .

Silicon Epoxide: Unexpected Intermediate during Silicon Oxide Formation

Y. Chabal, K. Raghavachari, B. Stefanov, 1998 .

Phosphine and tertiarybutylphosphine adsorption on the indium-rich InP (0 0 1)-(2 × 4) surface

K. Raghavachari, R. Hicks, Ujjal Das, 2006 .

Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn.

L. Curtiss, K. Raghavachari, P. Redfern, 2008, The Journal of chemical physics.

G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry

L. Curtiss, K. Raghavachari, 2005 .

Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies

L. Curtiss, J. Pople, K. Raghavachari, 2002 .

Quantum-Chemical Methods for Accurate Theoretical Thermochemistry

L. Curtiss, K. Raghavachari, 2001 .

Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111).

K. Raghavachari, G. Ferguson, 2007, The Journal of chemical physics.

The emergence of collective vibrations in cluster models: quantum chemical study of the methyl-terminated Si(111) surface.

K. Raghavachari, G. Ferguson, 2006, The Journal of chemical physics.

Electrical Conductivity in TCNQ Salts of Bis(4-dimethylaminophenylimino) sulfur and its Structural Analogues

R. Haddon, K. Raghavachari, J. H. Marshall, 1982 .

The striking influence of oxophilicity differences in heterometallic Mo-Mn oxide cluster reactions with water.

K. Raghavachari, C. Jarrold, Jarrett L. Mason, 2020, The Journal of chemical physics.

Hydrogen evolution from water reactions with molybdenum sulfide cluster anions

K. Raghavachari, C. Jarrold, Josey E. Topolski, 2018, International Journal of Mass Spectrometry.

Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions.

K. Raghavachari, Ankur Kumar Gupta, A. K. Gupta, 2022, Journal of chemical theory and computation.

Electrostatically embedded molecules‐in‐molecules approach and its application to molecular clusters

K. Raghavachari, A. Saha, Vikrant Tripathy, 2021, J. Comput. Chem..

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

Raghunath O. Ramabhadran, K. Raghavachari, G. Ferguson, 2014 .

Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters.

Krishnan Raghavachari, K. Raghavachari, A. Saha, 2014, Journal of chemical theory and computation.

Water reactivity with tungsten oxides: H(2) production and kinetic traps.

K. Raghavachari, E. Hossain, David W. Rothgeb, 2009, The Journal of chemical physics.

Isomers of C24. Density functional studies including gradient corrections

Benny G. Johnson, J. Pople, K. Raghavachari, 1994 .

Reply to comment on: Coupled cluster approach or quadratic configuration interaction?

Martin Head-Gordon, Krishnan Raghavachari, John A. Pople, 1990 .

K. Raghavachari, G. Trucks, 1989 .

Insight into ethylene interactions with molybdenum suboxide cluster anions from photoelectron spectra of chemifragments.

K. Raghavachari, C. Jarrold, Josey E. Topolski, 2018, The Journal of chemical physics.

The harmonic force field of propane

K. Raghavachari, W. Murphy, K. Gough, 1987 .

Cluster Model Studies of Atomic Ordering in Group III Sublattice Growth over P-Rich InGaP2(001) Surfaces

K. Raghavachari, Benjamin C. Gamoke, 2013 .

Indium phosphide (001)-(2×1): Direct evidence for a hydrogen-stabilized surface reconstruction

K. Raghavachari, Gang Chen, R. Hicks, 2003 .

Theoretical study of substituent effects on CH stretching frequencies

K. Raghavachari, 1984 .

Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X

Branko Ruscic, Joe V. Michael, Krishnan Raghavachari, 1998 .

A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface.

K. Raghavachari, N. Mayhall, Benjamin C. Gamoke, 2012, Journal of chemical theory and computation.

Extending Molecular Lines on the Si(100)-2 × 1 Surface: A Theoretical Study of the Effect of Allylic Mercaptan Adsorbates on Radical Chain Reactions

K. Raghavachari, G. Ferguson, Christopher Trong-Linh Than, 2010 .

EVALUATION OF BOND ENERGIES TO CHEMICAL ACCURACY BY QUANTUM CHEMICAL TECHNIQUES

L. Curtiss, K. Raghavachari, 1995 .

Electronic structures and photoelectron spectra of Si−3 and Si−4

K. Raghavachari, C. Rohlfing, 1992 .

STRUCTURES AND COALESCENCE BEHAVIOR OF SIZE-SELECTED SILICON NANOCLUSTERS STUDIED BY SURFACE-PLASMON-POLARITON ENHANCED RAMAN SPECTROSCOPY

C. A. Murray, D. Peale, M. Jarrold, 1999 .

A theoretical study of small silicon clusters using an effective core potential

K. Raghavachari, C. Rohlfing, 1990 .

Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes†

Krishnan Raghavachari, Paul C. Redfern, Larry A. Curtiss, 2000 .

Electron Correlation Techniques in Quantum Chemistry: Recent Advances

K. Raghavachari, K Raghavachari, 1991 .

Photoabsorption of dioxasilyrane and silanone groups at the surface of silica

K. Raghavachari, G. Pacchioni, 2001 .

Photoabsorption of the neutral oxygen vacancy in silicate and germanosilicate glasses: First-principles calculations

Krishnan Raghavachari, K. Raghavachari, B. Stefanov, 1997 .

Photoabsorption of the peroxide linkage defect in silicate glasses

Krishnan Raghavachari, K. Raghavachari, B. Stefanov, 1999 .

Isomers of C78. Competition between electronic and steric factors

K. Raghavachari, C. Rohlfing, 1993 .

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures.

L. Radom, K. Raghavachari, A. Karton, 2012, Journal of chemical theory and computation.

Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning.

Krishnan Raghavachari, Eric M Collins, K. Raghavachari, 2020, Journal of chemical theory and computation.

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures.

Bun Chan, Amir Karton, Krishnan Raghavachari, 2013, The journal of physical chemistry. A.

H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions.

K. Raghavachari, D. Adhikari, 2016, Journal of Physical Chemistry A.

Atomic Layer Deposition Growth Reactions of Al2O3 on Si(100)-2×1

Mathew D. Halls, Krishnan Raghavachari, M. Halls, 2004 .

Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule.

Raghunath O. Ramabhadran, K. Raghavachari, E. L. Becher, 2012, The journal of physical chemistry. A.

Imperfect fullerene structures: isomers of C60

Krishnan Raghavachari, K. Raghavachari, C. Rohlfing, 1992 .

Ground state of C84: two almost isoenergetic isomers

Krishnan Raghavachari, K. Raghavachari, 1992 .

Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study.

M. Halls, K. Raghavachari, H. Hratchian, 2006, The journal of physical chemistry. B.

Cooperativity in Photofoldamer Chloride Double Helices Turned On with Sequences and Solvents, Around with Guests, and Off with Light.

K. Raghavachari, A. Flood, Fred Parks, 2023, The Journal of organic chemistry.

Photosensitized [2+2]‐Cycloadditions of Alkenylboronates and Alkenes

K. Raghavachari, J. Swierk, Yanyao Liu, 2022, Angewandte Chemie.

Photosensitized [2+2]-Cycloadditions of Alkenylboronates and Alkenes.

K. Raghavachari, J. Swierk, Yanyao Liu, 2022, Angewandte Chemie.

An infrared study of H8Si8O12 cluster adsorption on Si(100) surfaces

Gwyn P. Williams, G. Flynn, Y. Chabal, 1998 .

Assessment of Gaussian-4 theory for energy barriers

L. Curtiss, K. Raghavachari, P. Redfern, 2010 .

Electron Correlation Effects in Molecules

Krishnan Raghavachari, K. Raghavachari, James B. Anderson, 1996 .

Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters

Raghunath O. Ramabhadran, K. Raghavachari, N. Mayhall, 2010 .

Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors.

K. Raghavachari, E. Collins, Sarah Maier, 2023, The journal of physical chemistry. A.

Electronic structure of the fulleroids: Homoconjugation in bridged C60 derivatives

R. Haddon, K. Raghavachari, 1996 .

Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG.

K. Raghavachari, D. Clemmer, T. J. El‐Baba, 2019, The journal of physical chemistry. B.

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

K. Raghavachari, Aliaksandr V. Krukau, Daniel Beckett, 2017 .

Harmonic force field and Raman scattering intensity parameters of n-butane

William F. Murphy, Krishnan Raghavachari, K. Raghavachari, 1991 .

Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits

K. Raghavachari, N. Mayhall, Benjamin C. Gamoke, 2012 .

A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon.

K. Raghavachari, Qiqi Li, Liang-Shi Li, 2016, Journal of the American Chemical Society.

Applications of infrared absorption spectroscopy to the microelectronics industry

Y. Chabal, K. Raghavachari, 2002 .

Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Bishnu Thapa, J. Erickson, 2018, Journal of chemical theory and computation.

Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method

Krishnan Raghavachari, Bishnu Thapa, Jon Erickson, 2020, J. Chem. Inf. Model..

Atomic layer deposition of Al2O3 on H-passivated Si: Al(CH3)2OH surface reactions with H/Si(100)-2×1

M. Halls, Y. Chabal, K. Raghavachari, 2003 .

Atomic layer deposition of Al2O3 on H-passivated Si. I. Initial surface reaction pathways with H/Si(100)-2×1

Mathew D. Halls, Krishnan Raghavachari, M. Halls, 2003 .

Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.

K. Raghavachari, K. V. Jovan Jose, 2016, Journal of chemical theory and computation.

INVESTIGATION OF THE USE OF B3LYP ZERO-POINT ENERGIES AND GEOMETRIES IN THE CALCULATION OF ENTHALPIES OF FORMATION

L. Curtiss, J. Pople, K. Raghavachari, 1997 .

Isomers of C20. Dramatic effect of gradient corrections in density functional theory

Gustavo E. Scuseria, Krishnan Raghavachari, Benny G. Johnson, 1993 .

Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy.

K. Raghavachari, Arkajyoti Sengupta, Sibali Debnath, 2023, Journal of chemical theory and computation.

Importance of steric effects in cluster models of silicon surface chemistry: ONIOM studies of the atomic layer deposition (ALD) of Al2O3on H/Si(111)

M. Halls, K. Raghavachari, 2004 .

Hyperconjugative distortions and the cyclopentyl cation structure

K. Raghavachari, P. Schleyer, W. Koch, 1989 .

Phosphine adsorption on the In-rich InP(001) surface: evidence of surface dative bonds at room temperature.

K. Raghavachari, R. Hicks, Ujjal Das, 2007, Langmuir : the ACS journal of surfaces and colloids.

MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic Acids.

K. Raghavachari, Sruthy K Chandy, 2023, Journal of chemical theory and computation.

Quantum chemical studies of semiconductor surface chemistry using cluster models

M. Halls, K. Raghavachari, 2004 .

Hot Water Etching of Silicon Surfaces: New Insights of Mechanistic understanding and Implications to Device Fabrication

K. Raghavachari, J. Rosamilia, T. Boone, 1997 .

Mechanism of HF etching of silicon surfaces: A theoretical understanding of hydrogen passivation.

Y. Chabal, K. Raghavachari, G. Trucks, 1990, Physical review letters.

Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based Method.

K. Raghavachari, Sruthy K Chandy, 2023, Journal of chemical theory and computation.

Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method

Krishnan Raghavachari, Bishnu Thapa, K. Raghavachari, 2019, J. Chem. Inf. Model..

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach.

K. Raghavachari, K. V. Jovan Jose, Bishnu Thapa, 2018, Journal of chemical theory and computation.

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules.

K. Raghavachari, A. Saha, 2015, Chemical reviews.

Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin.

Raghunath O. Ramabhadran, K. Raghavachari, J. Zaleski, 2011, Journal of the American Chemical Society.

C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?

Raghunath O. Ramabhadran, K. Raghavachari, A. Flood, 2014, The journal of physical chemistry. A.

Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation.

K. Raghavachari, Eric M. Collins, 2023, Journal of chemical theory and computation.

Triplet States of Cyanostar and Its Anion Complexes.

K. Raghavachari, A. Flood, B. Albinsson, 2023, The journal of physical chemistry. A.

Host-Host Interactions Control Self-assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co-assembled with anti-Electrostatic Bisulfate Dimers.

K. Raghavachari, A. Flood, M. Pink, 2018, Chemistry.

Structure and stability of molecular carbon: Importance of electron correlation.

J. Grossman, K. Raghavachari, L. Mitas, 1995, Physical review letters.

Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter.

K. Raghavachari, A. Flood, Arkajyoti Sengupta, 2018, Chemistry.

Development and assessment of a ChemInformatics model for accurate pKa prediction in aqueous medium

K. Raghavachari, Alec J. Sanchez, 2023, Theoretical Chemistry Accounts.

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.

K. Raghavachari, A. Saha, M. Ray, 2016, Physical chemistry chemical physics : PCCP.

Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries.

Krishnan Raghavachari, K V Jovan Jose, K. Raghavachari, 2014, Journal of chemical theory and computation.

Superconductivity in the Fullerenes

K. Raghavachari, J. Zaanen, C. Varma, 1991, Science.

Theoretical study of substituent effects on CH stretching frequencies

K. Raghavachari, 1984 .

Divalent pseudoatoms for modeling Si(100) surfaces.

K. Raghavachari, H. Hratchian, Ujjal Das, 2013, The Journal of chemical physics.

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy.

Raghunath O. Ramabhadran, K. Raghavachari, 2011, Journal of chemical theory and computation.

First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances.

I. Ciofini, C. Adamo, M. Frisch, 2009, Journal of the American Chemical Society.

EE-ONIOM-CT Method to Efficiently Account for the Missing Interactions in ONIOM: Energies and Analytic Gradients.

K. Raghavachari, Vikrant Tripathy, 2023, Journal of chemical theory and computation.

Corrections to correlations energies beyond fourth order moller‐plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions

M. Head‐Gordon, J. Pople, K. Raghavachari, 1988 .

Tautomerization of H+KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides

K. Raghavachari, D. Clemmer, T. J. El‐Baba, 2023, The journal of physical chemistry. A.

Redox "Innocence" of Re(I) in Electrochemical CO2 Reduction Catalyzed by Nanographene-Re Complexes.

K. Raghavachari, Liang-Shi Li, Richard N Schaugaard, 2018, Inorganic chemistry.

Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning

K. Raghavachari, Sarah Maier, Alec J. Sanchez, 2024, J. Chem. Inf. Model..

Fragment-based models for dissociation of strong acids in water: Electrostatic embedding minimizes the dependence on the fragmentation schemes

K. Raghavachari, Vikrant Tripathy, 2023, The Journal of Chemical Physics.

Ultrafast Photoprotective Properties of the Sunscreening Agent Octocrylene References and Links

G. A. Petersson, G. Scuseria, C. Ballaré, 2022 .