Krishnan Raghavachari
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Indian chemist and physicist
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Chemistry Physics
Why Is Krishnan Raghavachari Influential?
(Suggest an Edit or Addition)According to Wikipedia, Krishnan Raghavachari is a Professor of Chemistry at Indiana University Bloomington. Raghavachari began his education in his native India, completing his undergraduate degree in 1973 at Madras University and his masters from the Indian Institute of Technology in 1975. Following this, he moved to the United States to attend Carnegie-Mellon University for his doctorate under the tutelage of John Pople, completing it in 1981. Upon completing his degree, Raghavachari entered the private sector as a research scientist at Bell Labs. He served as a member of the technical staff until 1987 when he was named a distinguished member. In 2002, he joined the faculty at Indiana University.
Krishnan Raghavachari's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- A fifth-order perturbation comparison of electron correlation theories (1989) (5801)
- Quadratic configuration interaction. A general technique for determining electron correlation energies (1987) (3326)
- Gaussian-2 theory for molecular energies of first- and second-row compounds (1991) (2335)
- Gaussian-3 (G3) theory for molecules containing first and second-row atoms (1998) (2073)
- Gaussian-4 theory. (2007) (1564)
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation (1997) (1543)
- GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES (1999) (1297)
- Gaussian‐1 theory: A general procedure for prediction of molecular energies (1989) (1141)
- Ideal hydrogen termination of the Si (111) surface (1990) (1128)
- Gaussian-3 theory using reduced Mo/ller-Plesset order (1999) (885)
- Gaussian-2 theory using reduced Moller--Plesset orders (1993) (871)
- Highly correlated systems. Ionization energies of first row transition metals Sc–Zn (1989) (700)
- Assessment of Gaussian-3 and density functional theories for a larger experimental test set (2000) (572)
- Infrared spectroscopy of Si(111) and Si(100) surfaces after HF treatment: Hydrogen termination and surface morphology (1989) (537)
- Gaussian-4 theory using reduced order perturbation theory. (2007) (535)
- Gaussian‐1 theory of molecular energies for second‐row compounds (1990) (532)
- Structure, stability, and fragmentation of small carbon clusters (1987) (486)
- Electronic structure and bonding in icosahedral C60 (1986) (483)
- Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities (1998) (422)
- Size-consistent Brueckner theory limited to double substitutions (1989) (403)
- Infrared spectroscopy of Si(111) surfaces after HF treatment: Hydrogen termination and surface morphology (1988) (389)
- Theoretical study of small silicon clusters: Equilibrium geometries and electronic structures of Sin (n=2–7,10) (1986) (362)
- Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. (2001) (350)
- Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10 (1988) (344)
- Photochemical Stability of Pentacene and a Substituted Pentacene in Solution and in Thin Films (2004) (336)
- Raman spectra of size-selected silicon clusters and comparison with calculated structures (1993) (296)
- Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. (2005) (272)
- Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation (1981) (269)
- Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order (1990) (254)
- Surface infrared study of Si(100)-(2×1)H (1984) (224)
- Perspective on “Density functional thermochemistry. III. The role of exact exchange” (2000) (212)
- Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules. (2015) (189)
- Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes† (2000) (181)
- Si3Si7. Experimental and theoretical infrared spectra (1995) (169)
- Gaussian-3 theory using coupled cluster energies (1999) (160)
- Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine) (1983) (158)
- Validity of additivity approximations used in GAUSSIAN‐2 theory (1992) (155)
- INITIAL H2O-INDUCED OXIDATION OF SI(100)-(2 X 1) (1997) (155)
- Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials. (2011) (153)
- Gn theory (2011) (153)
- Electron Correlation Effects in Molecules (1996) (144)
- An augmented coupled cluster method and its application to the first‐row homonuclear diatomics (1985) (142)
- Structures and vibrational frequencies of carbon molecules (C60, C70, and C84) (1991) (140)
- Electronic structures of the negative ions Si−2 –Si−10: Electron affinities of small silicon clusters (1991) (138)
- Covalent Group IV Atomic Clusters (1987) (138)
- INVESTIGATION OF THE USE OF B3LYP ZERO-POINT ENERGIES AND GEOMETRIES IN THE CALCULATION OF ENTHALPIES OF FORMATION (1997) (135)
- Structures of small carbon clusters: Cyclic ground state of C6 (1986) (123)
- Theoretical study of small silicon clusters: Cyclic ground state structure of Si3 (1985) (123)
- Mechanistic insights into cobalt( II / III )-catalyzed C – H oxidation: a combined theoretical and experimental study † (2015) (120)
- First principles modeling of eosin-loaded ZnO films: a step toward the understanding of dye-sensitized solar cell performances. (2009) (119)
- Experimental and theoretical determination of the magnetic susceptibility of C60 and C70 (1991) (114)
- Electronic structures and photoelectron spectra of Si−3 and Si−4 (1992) (106)
- Calculation of one‐electron properties using limited configuration interaction techniques (1981) (104)
- Structures and stabilities of sulfur clusters (1990) (103)
- Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment (1982) (103)
- Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation (1991) (103)
- Rehybridization and π-orbital alignment: the key to the existence of spheroidal carbon clusters (1986) (102)
- Ground state of C84: two almost isoenergetic isomers (1992) (102)
- Isomers of C20. Dramatic effect of gradient corrections in density functional theory (1993) (100)
- Gaussian-3 and related methods for accurate thermochemistry (2002) (100)
- Thiophene-Phenylene and Thiophene-Thiazole Oligomeric Semiconductors with High Field-Effect Transistor On/Off Ratios (2001) (97)
- Accurate thermochemistry for larger molecules : gaussian-2 theory with bond separation energies. (1997) (97)
- Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules. (2012) (95)
- Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies (1995) (93)
- Gaussian-3 theory using scaled energies (2000) (91)
- Silicon Epoxide: Unexpected Intermediate during Silicon Oxide Formation (1998) (91)
- Aromatic and aliphatic CH hydrogen bonds fight for chloride while competing alongside ion pairing within triazolophanes. (2011) (90)
- Anion Binding in Solution: Beyond the Electrostatic Regime (2017) (90)
- Methyllithium and its oligomers. Structural and energetic relationships (1988) (88)
- Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone (1989) (87)
- Anions Stabilize Each Other inside Macrocyclic Hosts. (2016) (85)
- Molecular orbital study of some protonated bases (1982) (82)
- STRUCTURES AND COALESCENCE BEHAVIOR OF SIZE-SELECTED SILICON NANOCLUSTERS STUDIED BY SURFACE-PLASMON-POLARITON ENHANCED RAMAN SPECTROSCOPY (1999) (80)
- QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. (2008) (80)
- Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 Reduction. (2017) (80)
- Electron Correlation Techniques in Quantum Chemistry: Recent Advances (1991) (78)
- A theoretical study of small silicon clusters using an effective core potential (1990) (76)
- Fragmentation of small silicon clusters (1988) (74)
- Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n‐butane (1984) (74)
- Theoretical study of Jahn–Teller distortions in C6H+6 and C6F+6 (1983) (73)
- Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling (2011) (73)
- Kinetic model of the chemical etching of Si(111) surfaces by buffered HF solutions (1992) (73)
- Silanone ( Si = O ) on Si(100): intermediate for initial silicon oxidation (2002) (72)
- Spectroscopic studies of H-decorated interstitials and vacancies in thin-film silicon exfoliation (1999) (69)
- Comparative molecular orbital study of [6]-, [10]-, and [18]annulenes and the bridged [10]annulenes (1985) (69)
- Lineshape analysis of the SiH stretching mode of the ideally H-terminated Si(111) surface: the role of dynamical dipole coupling (1991) (68)
- A molecular orbital study of some lithium ion complexes (1983) (67)
- Plug-and-Play Optical Materials from Fluorescent Dyes and Macrocycles (2020) (66)
- ACCURATE DENSITY FUNCTIONAL THERMOCHEMISTRY FOR LARGER MOLECULES (1997) (65)
- Assessment of Gaussian-4 theory for energy barriers (2010) (65)
- Si–H bending modes as a probe of local chemical structure: Thermal and chemical routes to decomposition of H2O on Si(100)-(2×1) (2000) (64)
- Raman spectra and calculated vibrational frequencies of size-selected C16, C18, and C20 clusters (1998) (64)
- Ab initio potential energy curve for CH bond dissociation in methane (1982) (63)
- Basis set and electron correlation effects on the electron affinities of first row atoms (1985) (63)
- Fullerene derivatives. Comparative theoretical study of C60O and C60CH2 (1993) (62)
- A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon. (2016) (62)
- Theoretical Study of Silylene Insertion into N-H, O-H, F-H, P-H, S-H, and Cl-H Bonds (1984) (61)
- Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF3X (1998) (61)
- Photoabsorption and photoluminescence of divalent defects in silicate and germanosilicate glasses: First-principles calculations (1997) (60)
- ASSESSMENT OF COMPLETE BASIS SET METHODS FOR CALCULATION OF ENTHALPIES OF FORMATION (1998) (60)
- Optical properties of point defects in SiO2 from time-dependent density functional theory (2002) (59)
- A vibrational study of ethanol adsorption on Si(100) (1997) (59)
- Harmonic force field and Raman scattering intensity parameters of n-butane (1991) (59)
- Chlorination of hydrogen-terminated silicon (111) surfaces (2005) (59)
- Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy. (2011) (58)
- Electrocatalytic oxygen activation by carbanion intermediates of nitrogen-doped graphitic carbon. (2014) (58)
- Investigation of Gaussian4 theory for transition metal thermochemistry. (2009) (58)
- The ground-state singlet potential surface for C2H4 (1982) (58)
- Structure of C60O: unexpected ground state geometry (1992) (58)
- Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes. (2011) (56)
- The surface science of semiconductor processing: gate oxides in the ever-shrinking transistor (2002) (56)
- Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski (1989) (55)
- Isomers of C24. Density functional studies including gradient corrections (1994) (55)
- Structures of Si10. Are there conventionally bonded low-energy isomers? (1992) (54)
- Theoretical study of small gallium arsenide clusters (1991) (54)
- Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles. (2015) (54)
- Theoretical studies in the norbornadiene-quadricyclane system (1983) (54)
- Size-consistent Brueckner theory limited to double and triple substitutions (1990) (54)
- Imperfect fullerene structures: isomers of C60 (1992) (53)
- Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy. (2013) (53)
- Atomic Layer Deposition Growth Reactions of Al2O3 on Si(100)-2×1 (2004) (52)
- Structures of Mo2Oy- and Mo2Oy (y=2, 3, and 4) studied by anion photoelectron spectroscopy and density functional theory calculations. (2005) (52)
- INFRARED SPECTROSCOPY OF H-TERMINATED SILICON SURFACES (1993) (52)
- Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching. (2018) (52)
- Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor. (2011) (52)
- Binding energies and electron affinities of small silicon clusters (n=2–5) (1992) (51)
- The structure of n‐alkanes: High precision abinitio calculation and relation to vibrational spectra (1986) (50)
- Theoretical studies on silicon clusters (1990) (48)
- Step relaxation and surface stress at H-terminated vicinal Si(111) (1993) (46)
- New insights into the vacuum UV photodissociation of peptides. (2010) (45)
- Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation (1999) (45)
- Vibrational study of silicon oxidation: H2O on Si(100) (1997) (44)
- Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. (2013) (44)
- Mechanistic studies of silicon oxidation (1999) (44)
- Vibrational interactions at surfaces: H2O on Si(100) (1996) (44)
- Strong CH...halide hydrogen bonds from 1,2,3-triazoles quantified using pre-organized and shape-persistent triazolophanes. (2009) (43)
- In-vitro and In-vivo Photo-catalytic Cancer Therapy with Bio-compatible Iridium(III) Photo-catalysts. (2021) (43)
- Heterogeneous nucleation of oxygen on silicon: Hydroxyl-mediated interdimer coupling on Si(100)-(2 × 1) (1998) (43)
- Theoretical study of small aluminum phosphide and magnesium sulfide clusters (1992) (41)
- Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles. (2016) (41)
- Unusual low-energy isomers for simple radical cations (1983) (41)
- Atomic layer deposition of Al2O3 on H-passivated Si. I. Initial surface reaction pathways with H/Si(100)-2×1 (2003) (41)
- Sequential clustering reactions of Si+ with silane: A theoretical study of the reaction mechanisms (1988) (40)
- From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds. (2011) (40)
- Theoretical study of C3, C−3 and C+3 (1990) (40)
- An overlooked yet ubiquitous fluoride congenitor: binding bifluoride in triazolophanes using computer-aided design. (2014) (39)
- Quantum chemical studies of semiconductor surface chemistry using cluster models (2004) (38)
- Theoretical studies of clustering reactions. Sequential reactions of SiH+3 with silane (1990) (38)
- Photoabsorption of dioxasilyrane and silanone groups at the surface of silica (2001) (38)
- New insights on photocatalytic H2 liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxides. (2013) (37)
- Water reactivity with tungsten oxides: H(2) production and kinetic traps. (2009) (37)
- Addition of water to Al5O4- determined by anion photoelectron spectroscopy and quantum chemical calculations. (2005) (37)
- Theoretical study of SN2 reactions involving cationic substrates (1984) (36)
- Unusual products observed in gas-phase W(x)O(y)- + H2O and D2O reactions. (2009) (36)
- Reprint of: A fifth-order perturbation comparison of electron correlation theories (2013) (36)
- Small elemental clusters: theoretical study of P, P2, P4 and P8 (1985) (36)
- Electrochemistry of substituted salen complexes of nickel(II): Nickel(I)-catalyzed reduction of alkyl and acetylenic halides (2010) (36)
- Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach. (2015) (35)
- Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations. (2009) (35)
- Oxidation of Si(100)2 × 1: thermodynamics of oxygen insertion and migration (1997) (35)
- 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 (2007) (35)
- Pathways for initial water-induced oxidation of Si(100) (1998) (34)
- Sequential reactions of SiH+2 with silane: A theoretical study (1992) (34)
- Effects of electron correlation on the energies of 2-norbornyl cation structures: evaluation of the nonclassical stabilization energy (1983) (34)
- Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies (2002) (33)
- Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods. (2012) (33)
- Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach. (2015) (32)
- Theoretical study of the bonding in CuH and Cu2 (1985) (32)
- 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 (1987) (32)
- ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: energies and analytic gradients. (2010) (31)
- Sequential clustering reactions of SiH + with silane: An ab initio molecular orbital study (1991) (31)
- Atomic layer deposition of Al2O3 on H-passivated Si: Al(CH3)2OH surface reactions with H/Si(100)-2×1 (2003) (31)
- Abinitio quantum chemical study of the dimerization of silicon monoxide (1984) (29)
- MOLECULAR ORBITAL STUDY OF THE HOMOCYCLOPROPENYLIUM CATION (1983) (29)
- Theoretical study of Ga4As4, Al4P4, and Mg4S4 clusters (1993) (29)
- Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method. (2018) (28)
- Ab initio study of silylene insertion into oxygen-hydrogen bonds. Stability of zwitterionic intermediates (1982) (28)
- 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. (2015) (28)
- Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters. (2014) (28)
- Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment. (2017) (28)
- Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach. (2016) (28)
- Electrostatic potential, polarization, shielding, and charge transfer in endohedral complexes of the C60, C70, C76, C78, C82, and C84 clusters (1993) (28)
- Electronic structure of the fulleroids: Homoconjugation in bridged C60 derivatives (1996) (27)
- Hydrogen adsorption on phosphorus-rich ( 2 × 1 ) indium phosphide (001) (2002) (27)
- Electronic excitation and .pi.-electron interaction in borazine (1986) (27)
- The structure and stability of the acetylene dication (1982) (27)
- Theoretical studies of lithium fluoride, lithium hydroxide, and lithium amide tetramers (1985) (27)
- PHOTOINDUCED ELECTRON TRANSFER REACTIONS. EVIDENCE FOR TWO DIFFERENT RADICAL CATIONS OF HEXAMETHYL(DEWAR BENZENE) (1984) (26)
- Imperfections on the chemically prepared, ideally H-terminated Si(111)-(1 × 1) surfaces (1993) (26)
- Electrochemical reduction of 5-chloro-2-(2,4-dichlorophenoxy)phenol (triclosan) in dimethylformamide (2010) (26)
- Basis set dependence of correlation corrections to protonation energies (1981) (26)
- 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. (2009) (26)
- Carbon nanotube inner phase chemistry: the Cl- exchange SN2 reaction. (2005) (26)
- Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach. (2018) (25)
- Electrochemical reduction of (1R,2r,3S,4R,5r,6S)-hexachlorocyclohexane (Lindane) at carbon cathodes in dimethylformamide (2011) (24)
- Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures. (2012) (24)
- Hyperconjugative distortions and the cyclopentyl cation structure (1989) (24)
- Photoabsorption of the neutral oxygen vacancy in silicate and germanosilicate glasses: First-principles calculations (1997) (24)
- Structure of the 2-butyl cation. Hydrogen bridged or methyl bridged? (1990) (23)
- Theoretical study of substituent effects on CH stretching frequencies (1984) (23)
- Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method (2019) (23)
- The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry. (2014) (23)
- Hydrogen adsorption on the indium-rich indium phosphide (001) surface: a novel way to produce bridging In-H-In bonds. (2002) (22)
- Molybdenum oxides versus molybdenum sulfides: geometric and electronic structures of Mo₃X(y)⁻ (X = O, S and y = 6, 9) clusters. (2011) (22)
- Computational Methods for Calculating Accurate Enthalpies of Formation, Ionization Potentials, and Electron Affinities (1998) (22)
- Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges. (2008) (21)
- On comparison of experimental thermochemical data with G3 theory. (2001) (21)
- Raman and Fluorescence Spectra of Size-Selected, Matrix-Isolated C14 and C18 Neutral Carbon Clusters (2001) (21)
- Importance of steric effects in cluster models of silicon surface chemistry: ONIOM studies of the atomic layer deposition (ALD) of Al2O3on H/Si(111) (2004) (21)
- Application of the generalized connectivity-based hierarchy to biomonomers: enthalpies of formation of cysteine and methionine. (2013) (21)
- Water-saturated Si(100)-(2×1): Kinetic Monte Carlo simulations of thermal oxygen incorporation (2001) (20)
- Ground state of C70O: oxygen bridging at the equatorial belt (1992) (20)
- G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon. (2019) (20)
- Comparative study of water reactivity with Mo₂O(y)⁻ and W₂O(y)⁻ clusters: a combined experimental and theoretical investigation. (2014) (20)
- Planar cis-[10]annulene and azulene revisited (1982) (20)
- Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions. (2017) (19)
- Host-Host Interactions Control Self-assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co-assembled with anti-Electrostatic Bisulfate Dimers. (2018) (19)
- Hydrogen evolution from water through metal sulfide reactions. (2013) (19)
- The harmonic force field of propane (1987) (19)
- QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. (2011) (19)
- Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH). (2014) (19)
- Theoretical study of conformational processes in sulfur diimides (1983) (19)
- Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media. (2019) (19)
- EVALUATION OF BOND ENERGIES TO CHEMICAL ACCURACY BY QUANTUM CHEMICAL TECHNIQUES (1995) (19)
- C vs N: which end of the cyanide anion is a better hydrogen bond acceptor? (2014) (18)
- Hydrogen-bonding interactions in peptide nucleic acid and deoxyribonucleic acid: a comparative study. (2006) (18)
- Probing occupied states of the molecular layer in Au-alkanedithiol-GaAs diodes. (2005) (18)
- Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules (2015) (18)
- Highly correlated systems. Structure and harmonic force field of F2O2 (1989) (18)
- Photoabsorption of the peroxide linkage defect in silicate glasses (1999) (17)
- Zero-overlap Fluorophores for Fluorescent Studies at Any Concentration. (2020) (17)
- Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters (2010) (17)
- Comment on “Assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108, 692 (1998)] (1998) (17)
- The accurate determination of enthalpies of formation (1993) (16)
- Infrared Intensities of ν(Si−H) on H/Si(100)-2×1: Effect of O Incorporation and Agglomeration (2004) (16)
- Al-H bond formation in hydrated aluminum oxide cluster anions. (2006) (16)
- Electronic and geometric structure of C72 (1993) (16)
- Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation. (2010) (16)
- Mechanism of surface selectivity in aluminum chemical vapor deposition (1990) (16)
- Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn. (2008) (16)
- The emergence of collective vibrations in cluster models: quantum chemical study of the methyl-terminated Si(111) surface. (2006) (15)
- The microscopic origin of optical phonon evolution during water oxidation of Si(100) (2003) (15)
- Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
- Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies (1995) (15)
- First-Principles Study of The Etching Reactions of HF and H 2 O with Si/SiO 2 Surfaces (1993) (15)
- 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. (2016) (14)
- Restricted-Open-Shell G4(MP2)-Type Procedures. (2016) (14)
- Isomers of C78. Competition between electronic and steric factors (1993) (14)
- Naphthalene and azulene: Theoretical comparison (1983) (14)
- Cluster models for the photoabsorption of divalent defects in silicate glasses: Basis set and cluster size dependence (1997) (13)
- Corrections to correlations energies beyond fourth order moller‐plesset (MP4) perturbation theory. Contributions of single, double, and triple substitutions (1988) (13)
- Radical cation(s) of (hexamethyl-) prismane: ab initio calculations and nuclear spin polarization results (1989) (13)
- Al5O4: A Superatom with Potential for New Materials Design. (2008) (13)
- Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism. (2015) (13)
- Theoretical studies on carbon and silicon clusters: comparison of the structures and stabilities of neutral and ionic forms (1989) (13)
- Primary event in the thermal dehydrochlorination of pristine poly(vinyl chloride): intermediacy of a cyclic chloronium ion (1982) (13)
- Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen (2015) (12)
- Applications of infrared absorption spectroscopy to the microelectronics industry (2002) (12)
- The Structure and Vibrational Spectrum of the Si(111)−H/Cl Surface (2009) (12)
- Reply to comment on: Coupled cluster approach or quadratic configuration interaction? (1990) (12)
- Photodissociation of Charge Tagged Peptides (2012) (12)
- An ab initio study of the harmonic force field and vibrational frequencies of thionylimide: Basis set and electron correlation effects (1982) (12)
- 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− (2003) (12)
- Multiple Solutions to the Single-Reference CCSD Equations for NiH. (2010) (12)
- An infrared study of H8Si8O12 cluster adsorption on Si(100) surfaces (1998) (12)
- Insight into ethylene interactions with molybdenum suboxide cluster anions from photoelectron spectra of chemifragments. (2018) (12)
- Two methanes are better than one: a density functional theory study of the reactions of Mo2Oy- (y = 2-5) with methane. (2007) (11)
- The striking influence of oxophilicity differences in heterometallic Mo-Mn oxide cluster reactions with water. (2020) (11)
- Applications of isodesmic‐type reactions for computational thermochemistry (2020) (11)
- Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions. (2018) (10)
- Hydrogen evolution from water reactions with molybdenum sulfide cluster anions (2018) (10)
- Indium phosphide (001)-(2×1): Direct evidence for a hydrogen-stabilized surface reconstruction (2003) (10)
- Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters. (2019) (10)
- 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) (2010) (10)
- Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter. (2018) (10)
- Unsymmetrical n-Channel Semiconducting Naphthalenetetracarboxylic Diimides Assembled via Hydrogen Bonds (2003) (9)
- In‐vitro and In‐vivo Photocatalytic Cancer Therapy with Biocompatible Iridium(III) Photocatalysts (2021) (9)
- Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy. (2014) (9)
- Electrochemical reduction of 2-chloro-N-phenylacetamides at carbon and silver cathodes in dimethylformamide (2014) (9)
- Comparison of nickel-group metal cyanides and acetylides and their anions using anion photoelectron spectroscopy and density functional theory calculations. (2005) (9)
- Interaction of Lewis Acids with Si(100)-2×1 and Ge(100)-2×1 Surfaces (2009) (9)
- Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in-molecules fragmentation-based method. (2020) (9)
- Organic and biomolecular chemistry multi-state amine sensing by electron transfers in a BODIPY probe. (2019) (9)
- Theoretical structure of the heptahydrodiborate(1-) (B2H7-) anion (1983) (9)
- Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule. (2012) (9)
- Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning. (2020) (8)
- Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM Boundaries. (2014) (8)
- Hafnium oxide and zirconium oxide atomic layer deposition: initial precursor and potential side-reaction product pathways with H/Si(100)-2 x 1. (2005) (8)
- A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues. (2016) (8)
- Phosphine adsorption on the In-rich InP(001) surface: evidence of surface dative bonds at room temperature. (2007) (8)
- Hydrogen bonding considerations in silica gels (1988) (8)
- Mechanisms and Energetics of the Reaction of Si+ with CH3-SiH3 (1994) (8)
- Extending Molecular Lines on the Si(100)-2 × 1 Surface: A Theoretical Study of the Effect of Allylic Mercaptan Adsorbates on Radical Chain Reactions (2010) (8)
- 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 (2014) (8)
- Role of weakly bound complexes in temperature-dependence and relative rates of M(x)O(y)(-) + H2O (M = Mo, W) reactions. (2016) (8)
- Structure and Stability of Molecular Carbon: Importance of Electron Correlation [Phys. Rev. Lett. 75, 3870 (1995)] (1996) (7)
- Line Growth on the H/Si(100)-2 × 1 Surface: Density Functional Study of Allylic Mercaptan Reaction Mechanisms (2009) (7)
- In situ vibrational study of SiO2/liquid interfaces (2002) (7)
- Reactions of divalent Ge in hydrogen loaded germanosilicate optical fibers: Identification of a new monohydride defect (1995) (7)
- Phosphine and tertiarybutylphosphine adsorption on the indium-rich InP (0 0 1)-(2 × 4) surface (2006) (7)
- G2, G3 and associated quantum chemical models for accurate theoretical thermochemistry (2005) (7)
- Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy. (2018) (7)
- Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation. (2018) (7)
- The importance of f functions and 3d electron correlation effects in the bonding in diatomic copper (Cu2) (1985) (7)
- Adsorbate−Surface Phonon Interactions in Deuterium-Passivated Si(111)-(1 × 1) (2008) (7)
- Chemisorption pathways and Si 2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems (2000) (7)
- Clusters of ionic molecules: octahedral vs. planar ring structures of lithium fluoride, lithium hydroxide and lithium amide hexamers (1987) (7)
- First-principles study of the thermal reactions of H2 with germanosilicate optical fibers (1994) (7)
- Hot Water Etching of Silicon Surfaces: New Insights of Mechanistic understanding and Implications to Device Fabrication (1997) (6)
- A theoretical study of the reaction surface for the H2O–Li2O system (1982) (6)
- FULLERENE DERIVATIVES: STRUCTURES AND STABILITIES OF C60O AND C70O (1992) (6)
- Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters. (2017) (6)
- H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions. (2016) (6)
- Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin. (2011) (6)
- Theoretical study of the reaction mechanism for the interaction of Si+ with disilane (1991) (6)
- Addition of NH3 to Al3O3-. (2006) (6)
- A Fragmentation-Based Graph Embedding Framework for QM/ML. (2021) (6)
- Electronic Excitation and n-Electron Interaction in Borazine. (1986) (5)
- Gas‐phase nitrosation of benzene: Theoretical investigations (1986) (5)
- EFFECTS OF ELECTRON CORRELATION ON THE ENERGIES OF 2-NORBORNYL CATION STRUCTURES. EVALUATION OF THE NONCLASSICAL STABILIZATION ENERGY (1983) (5)
- Electrical Conductivity in TCNQ Salts of Bis(4-dimethylaminophenylimino) sulfur and its Structural Analogues (1982) (5)
- Lithium bond: H3N---LiOH and H2O---LiNH2 complexes and their interconversions (1989) (5)
- In-Rich Surface Growth on P-Rich InP(001) (2 × 1) Surface: Structural and Mechanistic Study (2008) (5)
- Redox "Innocence" of Re(I) in Electrochemical CO2 Reduction Catalyzed by Nanographene-Re Complexes. (2018) (5)
- Theoretical study of the reaction mechanism for the interaction of silicon+ with methylsilane (1988) (5)
- Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method (2020) (5)
- Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG Conformers. (2018) (5)
- Accurate Theoretical Studies of Small Elemental Clusters (1995) (5)
- Mo Insertion into the H2 Bond in MoxSy- + H2 Reactions. (2019) (4)
- Revealing the Hidden Costs of Organization in Host-Guest Chemistry Using Chloride-Binding Foldamers and Their Solvent Dependence. (2022) (4)
- Predicting PH vibrations of gas phase molecules and surface‐adsorbed species using bond length‐frequency correlations (2009) (4)
- Structures of lithium amide hexamers: Reply to comments by Clegg, Snaith, and Wade (1988) (4)
- Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost (2016) (4)
- Photosensitized [2+2]-Cycloadditions of Alkenylboronates and Alkenes. (2022) (4)
- PLANAR CIS-(10)ANNULENE AND AZULENE REVISITED (1982) (4)
- Electronic and vibrational analysis of porphyrazine liquid-crystalline structure: Toward photochemical phase switching (2008) (4)
- Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method. (2020) (4)
- Solution-Mediated Annealing Pathways Are Critical for Supramolecular Ordering of Complex Macrocycles at Surfaces (2020) (4)
- 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. (2016) (4)
- Molecular orbital studies on cyclic sulfur clusters: S6S12 (1990) (4)
- Collective vibrations in cluster models for semiconductor surfaces: vibrational spectra of acetylenyl and methylacetylenyl functionalized Si(111). (2007) (4)
- Interaction of water, methanol, and ammonia with AlxOy-: a comparative theoretical study of Al5O4- versus Al3O3-. (2007) (4)
- The Structure of n-Alkanes: High Precision ab initio Calculation and Relation to Vibrational Spectra (1986) (4)
- Direct Electrochemical Reduction of Acetochlor at Carbon and Silver Cathodes in Dimethylformamide (2020) (4)
- Electronic structures and water reactivity of mixed metal sulfide cluster anions. (2014) (3)
- Cooperative Formation of Icosahedral Proline Clusters from Dimers (2017) (3)
- Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach (2017) (3)
- Molecules‐in‐Molecules Fragment‐Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules (2017) (3)
- Quantum-Chemical Methods for Accurate Theoretical Thermochemistry (2001) (3)
- Temperature-Programmed Desorption (TPD) and Density Functional Theory (DFT) Study Comparing the Adsorption of Ethyl Halides on the Si(100) Surface (2017) (3)
- Theoretical investigations on electron trap generation by fluorine atoms in SiO2 film (1995) (3)
- First-Principles Quantum Chemical Investigations of Silicon Oxidation (2001) (3)
- Bonding and Interparticle Interactions of Silica Nanoparticles (2003) (3)
- Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study (2019) (3)
- Relationship between aromatic character and hydrogen chain systems (1984) (3)
- Silicon surface chemistry by IR spectroscopy in the mid- to far-IR region: H 2O and ethanol on Si(100) (1995) (3)
- Divalent pseudoatoms for modeling Si(100) surfaces. (2013) (3)
- Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites. (2018) (3)
- Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application. (2020) (3)
- Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorption. (2018) (3)
- Mechanistic Role of Two-State Reactivity in a Molecular MoS2 Edge-Site Analogue for Hydrogen Evolution Electrocatalysis. (2018) (3)
- Single-Cell Quantification of a Highly Biocompatible Dinuclear Iridium(III) Complex for Photocatalytic Cancer Therapy. (2022) (3)
- Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based Method. (2023) (2)
- G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation. (2020) (2)
- Dramatic effect of gradient corrections in density functional theory (2001) (2)
- Harmonic Force Field and Raman Scattering Intensity Parameters of n‐ Butane. (1991) (2)
- Quadratic Configuration Interaction Method: Recent Applications and Comparison with Other Correlation Techniques (1989) (2)
- A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface. (2012) (2)
- Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations. (2017) (2)
- Quaternary amine-induced peptide degradation via cyclization. (2010) (2)
- Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method. (2019) (2)
- Hydroxyl migration in heterotrimetallic clusters: an assessment of fluxionality pathways. (2014) (2)
- Fragmentation of Neutral and Ionic Carbon Clusters (1987) (2)
- Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits (2012) (2)
- Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions. (2022) (2)
- Imperfect Fullerene Structures: Isomers of C60. (1992) (1)
- Accurate thermochemistry for medium-sized and large molecules (1997) (1)
- Defective Buckyballs: Alternative Structural Isomers of C 60 (1992) (1)
- COMPARATIVE MOLECULAR ORBITAL STUDY OF (6)-, (10)-, AND (18)ANNULENES AND THE BRIDGED (10)ANNULENES (1985) (1)
- THEORETICAL STUDY OF JAHN-TELLER DISTORTIONS IN BENZENE CATION (C6H6+) AND PERFLUOROBENZENE CATION (C6F6+) (1983) (1)
- Structure of the 2-Butyl Cation. H-Bridged or Methyl Bridged? (1990) (1)
- Reply to ‘‘Accuracy of abinitio C–H bond length differences and their correlation with isolated C–H stretching frequencies’’ (1988) (1)
- Assessment of parametrized core correlation schemes in Gaussian-3 theory (2002) (1)
- Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG. (2019) (1)
- Comparative assessment of QM-based and MM-based models for prediction of protein-ligand binding affinity trends. (2022) (1)
- Design of organic transistor semiconductors for logic elements, displays, and sensors (2001) (1)
- Binary Association Complexes of LiH , BeH , , and BH , . Relative Isomer Stabilities and Barrier Heights for Their Interconversion : Energy Barriers in the Dimerization Reactions (2001) (1)
- Raman Spectroscopy of Size Selected, Matrix Isolated Si Clusters (1994) (1)
- Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)] (2012) (1)
- Highly Efficient Ir(III)-coumarin Photo-redox Catalyst for Synergetic Multi-mode Cancer Photo-therapy. (2021) (1)
- Formation of Single Size Si Clusters and Their Evaluation by Raman Spectroscopy (1996) (0)
- ELUCIDATION OF PROTON-ASSISTED FLUXIONALITY IN TRANSITION-METAL OXIDE CLUSTERS (2012) (0)
- Theoretical Studies of Clustering Reactions: Sequential Reactions of SiH+ n (n = 0-3) with Silane (1995) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- On the Structures and Stabilities of Small Mixed Clusters (1992) (0)
- Cover Feature: Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter (Chem. Eur. J. 54/2018) (2018) (0)
- Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors. (2023) (0)
- Shell Analogs of Closed Shell Reaction Paths : The Sw 2 ’ Case 8 (0)
- Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach. (2019) (0)
- AN AB INITIO STUDY OF THE HARMONIC FORCE FIELD AND VIBRATIONAL FREQUENCIES OF THIONYL IMIDE: BASIS SET AND ELECTRON CORRELATION EFFECTS (1982) (0)
- Theoretical Studies of LiF, LiOH, and LiNH2Tetramers. (1986) (0)
- Electrostatically embedded molecules‐in‐molecules approach and its application to molecular clusters (2021) (0)
- ELEC:TRON CORRELATION TECIINIQUES IN QUANTUM CHEv1ISTRY: RECENT ADVANCES (1991) (0)
- Oxygen Activation by N-doped Graphitic Carbon Nanostructures (2015) (0)
- Cluster Model Studies of Atomic Ordering in Group III Sublattice Growth over P-Rich InGaP2(001) Surfaces (2013) (0)
- Structural Isomers of C 70 (1992) (0)
- Radical Cation(s) of (Hexamethyl‐) Prismane: Ab initio Calculations and Nuclear Spin Polarization Results (1989) (0)
- ROTATIONAL POTENTIAL SURFACE FOR ALKANES: BASIS SET AND ELECTRON CORRELATION EFFECTS ON THE CONFORMATIONS OF N-BUTANE (1984) (0)
- Davisson-Germer Prize Talk: Surface vibrations of adsorbates on Si(111): From small clusters to infinite lattices (2009) (0)
- (Invited) Mechanistic Studies of the Oxygen Reduction Reaction Electrocatalyzed By N-Doped Graphitic Carbon Materials (2015) (0)
- Proton-Coupled, Low-Energy Pathway for Electrocatalytic CO2 Reduction at Re(Diimine) Complexes with a Conjugated Pyrazinyl Moiety. (2022) (0)
- Probing catalytic activity in defect sites in transition metal oxides and sulfides using cluster models: A combined experimental and theoretical approach (2019) (0)
- Fundamental Design Rules for Turning on Fluorescence in Ionic Molecular Crystals (2019) (0)
- Clusters of Ionic Molecules: Octahedral vs. Planar Ring Structures of LiF, LiOH, and LiNH2 Hexamers. (1987) (0)
- Electronic Structure Studies of Silicon Oxidation (2001) (0)
- WATER REACTIVITY WITH TUNGSTEN OXIDES: FORMATION OF H$_2$ FROM W$_2$O$_y^-$ + H$_2$O REACTIONS (2010) (0)
- 3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions (2021) (0)
- Photosensitized [2+2]‐Cycloadditions of Alkenylboronates and Alkenes (2022) (0)
- Mechanistic Studies of the Electrocatalytic Carbon–Bromine Cleavage and the Hydrogen Atom Incorporation from 1, 1, 1, 3, 3, 3-Hexaflouroisopropanol (2022) (0)
- Cooperativity in Photofoldamer Chloride Double Helices Turned On with Sequences and Solvents, Around with Guests, and Off with Light. (2023) (0)
- INTERROGATION OF MoOyCnHn− CHEMIFRAGMENTS ILLUMINATES Mo−(η2−ACETYLENE) INTERACTIONS WITHIN MoxOy− AND ETHYLENE REACTIONS (2018) (0)
- Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation. (2023) (0)
- Single‐Cell Quantification of a Highly Biocompatible Dinuclear Iridium(III) Complex for Photocatalytic Cancer Therapy (2022) (0)
- INSIGHTS ON HYDROGEN LIBERATION FROM WATER USING ANIONIC TRANSITION METAL OXIDE CLUSTERS: A COMBINED COMPUTATIONAL AND SPECTROSCOPIC STUDY (2013) (0)
- Bonding and Stabilities of Small Silicon Clusters: A Theoretical Study of Si7-Si10 (1988) (0)
- High-fidelity recognition of organotrifluoroborate anions (R-BF 3 -) as designer guest molecules. (2022) (0)
- ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking. (2022) (0)
- Formation Constants of Al(III), In(III), Ga(III), Oxovanadium(IV) & Dioxouranium(VI) Chealtes with 8-Formyl-7-hydroxy-4-methyl-2H-1-benzopyran- 2-one (1988) (0)
- Solvation Manuscript Dataset (2017) (0)
- Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions. (2021) (0)
- An infrared study of H8Si8O12H8Si8O12 cluster adsorption on Si(100) surfaces (1998) (0)
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