Ajit J. Thakkar
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Engineering Computer Science
Ajit J. Thakkar's Degrees
- PhD Computer Science Stanford University
- Masters Electrical Engineering University of California, Berkeley
- Bachelors Electrical Engineering University of California, Berkeley
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(Suggest an Edit or Addition)Ajit J. Thakkar's Published Works
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Published Works
- Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model (1982) (259)
- Compact and accurate integral-transform wave functions. I. The 1 /sup 1/S state of the helium-like ions from H/sup -/ through Mg/sup 10 +/ (1977) (199)
- The generator coordinate method applied to variational perturbation theory. Multipole polarizabilities, spectral sums, and dispersion coefficients for helium (1981) (121)
- Ab initio dispersion coefficients for interactions involving rare-gas atoms (1992) (119)
- Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth‐order many‐body perturbation theory calculations (1988) (113)
- Improved Roothaan–Hartree–Fock wave functions for atoms and ions with N≤54 (1995) (112)
- A new generalized expansion for the potential energy curves of diatomic molecules (1975) (106)
- Analytical Hartree–Fock wave functions subject to cusp and asymptotic constraints: He to Xe, Li+ to Cs+, H− to I− (1999) (102)
- The electron—electron cusp condition for the spherical average of the intracule matrix (1976) (99)
- Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon (1993) (86)
- Analytical Hartree–Fock wave functions for the atoms Cs to Lr (2000) (84)
- Higher dispersion coefficients: Accurate values for hydrogen atoms and simple estimates for other systems (1988) (84)
- Two new anisotropic potential energy surfaces for nitrogen-helium: the use of Hartree-Fock SCF calculations and a combining rule for anisotropic long-range dispersion coefficients (1984) (82)
- Oscillator strengths for S-P and P-D transitions in heliumlike ions. (1992) (80)
- Polarizabilities and hyperpolarizabilities of carbon dioxide (1990) (80)
- Comparison of kinetic-energy density functionals. (1992) (79)
- Ground-state energies for the helium isoelectronic series. (1994) (79)
- Roothaan-Hartree-Fock wave functions for atoms with Z <= 54. (1993) (64)
- Compact and accurate integral-transform wave functions. II. The 2 /sup 1/S, 2 /sup 3/S, 2 /sup 1/P, and 2 /sup 3/P states of the helium-like ions from He through Mg/sup 10 +/ (1977) (64)
- Intramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N2, CO, Cl2, HCl and HBr (1993) (62)
- Accurate charge densities and two‐electron intracule functions for the heliumlike ions (1977) (61)
- Statistical electron correlation coefficients for the five lowest states of the heliumlike ions (1981) (61)
- Hyperpolarizabilities and polarizabilities of neon: Discrepancy between theory and experiment (1989) (59)
- Internally folded densities (1981) (57)
- Extracules, Intracules, Correlation Holes, Potentials, Coefficients and All That (1987) (54)
- Anisotropic electronic intracule densities for diatomics (1984) (53)
- How important is electron correlation for the hyperpolarizability of ethyne (1990) (53)
- Numerical Hartree–Fock energies of low‐lying excited states of neutral atoms with Z≤18 (1994) (52)
- Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37 (2009) (51)
- Quadrupole and Octopole Moments of Heteroaromatic Rings (1999) (51)
- Polarizabilities and hyperpolarizabilities of F2 (1989) (51)
- Moments and expansion coefficients of atomic electron momentum densities: numerical Hartree - Fock calculations for hydrogen to lawrencium (1996) (50)
- Basis set quality. II. Information theoretic appraisal of various s- orbitals† (1983) (47)
- Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations. (2005) (46)
- Accurate algebraic densities and intracules for heliumlike ions (1993) (45)
- A new analytic approximation to atomic incoherent X‐ray scattering intensities (1975) (45)
- Molecular x-ray- and electron-scattering intensities (1984) (45)
- Static response properties of second-period atoms: coupled cluster calculations (1998) (45)
- Polarizabilities of aromatic six-membered rings: azines and 'inorganic benzenes' (1994) (45)
- Accurate multipole moments for H2 and D2 including the effects of electron correlation and molecular vibration and rotation (1993) (44)
- Approximate relationships between density power integrals, moments of the momentum density, and interelectronic repulsions in diatomic molecules (1986) (43)
- Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory. (2013) (43)
- Quadrupole polarizabilities and hyperpolarizabilities of Kr and Xe from fourth‐order many‐body perturbation theory calculations (1988) (43)
- Reliable anisotropic dipole properties, and dispersion energy coefficients, for O2 evaluated using constrained dipole oscillator strength techniques (1996) (42)
- Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties. (2014) (42)
- Charge densities and two-electron intracules for the low-lying excited states of the helium-like ions (1984) (42)
- The Momentum Density Perspective of the Electronic Structure of Atoms and Molecules (2004) (42)
- POLARIZABILITIES OF AROMATIC FIVE-MEMBERED RINGS : AZOLES (1995) (41)
- Dipole and quadrupole moments of small molecules. An ab initio study using perturbatively corrected, multi-reference, configuration interaction wave functions (1995) (41)
- Water nanodroplets: predictions of five model potentials. (2013) (40)
- Chain length dependence of static longitudinal polarizabilities and hyperpolarizabilities in linear polyynes (1993) (40)
- On a representation of the long-range interatomic interaction potential (1974) (40)
- Numerical Hartree-Fock energies of singly charged cations and anions with N~54 (1994) (39)
- Static hyperpolarizabilities and polarizabilities of linear polyynes (1991) (39)
- NONINTEGER PRINCIPAL QUANTUM NUMBERS INCREASE THE EFFICIENCY OF SLATER-TYPE BASIS SETS (1997) (38)
- Toward improved density functionals for the correlation energy. (2009) (38)
- Extraction of momentum expectation values from Compton profiles (1980) (37)
- Choosing a density functional for static molecular polarizabilities (2015) (37)
- Physical, Chemical and Phytoremediation Technique for Removal of Heavy Metals (2016) (37)
- Pump-probe studies of the effects of permanent dipoles in one- and two-colour molecular excitations (1994) (36)
- An analysis of energy differences in atomic multiplets in connection with the inequality formulation of Hund's rules (1975) (36)
- Approximate solutions of the momentum-space integral Schrödinger equation for two-electron atoms (1984) (36)
- Form factors and total scattering intensities for the helium-like ions from explicitly correlated wavefunctions (1978) (35)
- How often is the minimum polarizability principle violated (2013) (35)
- First Born differential cross-sections for electronic excitation in the helium atom (2002) (34)
- Structures of the formic acid trimer (2004) (34)
- Asymptotic behavior of atomic momentals (1987) (34)
- Static polarizabilities and hyperpolarizabilities, and multipole moments for Cl2 and Br2. Electron correlation and molecular vibration effects (1993) (34)
- Momentum space properties of two-electron atoms (1985) (34)
- Coupled-cluster calculation of hyperpolarizabilities and polarizabilities for Be. (1989) (33)
- Moments of the electron momentum density: Requirements for ab initio and density functional theory calculations (2005) (33)
- Polarisabilities and shielding factors for He, Ne and Ar R P McEachran, A G Ryman and A D Stauffer Static hyperpolarisabilities and polarisabilities for Be: a fourth-order Moller-Plesset perturbation theory calculation (1988) (32)
- Static hyperpolarisabilities and polarisabilities of Li (1989) (32)
- Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies. (2011) (31)
- Finite-field many-body-perturbation-theory calculation of the static hyperpolarizabilities and polarizabilities of Mg, Al+, and Ca. (1991) (31)
- Anisotropy of the Coulomb hole in H2 (1984) (31)
- Bounding and estimation of van der Waals coefficients (1984) (29)
- Improved Roothaan-Hartree-Fock wavefunctions for isoelectronic series of the atoms He to Ne (1995) (29)
- Intramolecular bond length dependence of the anisotropic dispersion coefficients for H2-rare gas interactions (1993) (29)
- A comparison of the predictions of various model N2–He potential energy surfaces with experiment (1984) (28)
- Examination of a new intermolecular potential function (1972) (28)
- Polarizabilities of Oxazoles: Ab initio Calculations and Simple Models (1996) (28)
- Numerical Hartree-Fock results for atoms Cs through Lr (1995) (28)
- Accurate Compton profiles for H2 and D2 including the effects of electron correlation and molecular vibration and rotation (1977) (28)
- Structures, Vibrational Frequencies and Polarizabilities of Diazaborinines, Triazadiborinines, Azaboroles, and Oxazaboroles (1999) (26)
- A coupled cluster calculation of the quadrupole polarizability of CO (1990) (26)
- Asymptotic expansions of the electron momentum densities of the atoms from hydrogen through lawrencium (1987) (25)
- Static hyperpolarizability of atomic lithium. (1994) (25)
- Potential energy surface for interactions between N2 and He: Ab initio calculations, analytic fits, and second virial coefficients (1996) (25)
- Very short‐range interatomic potentials (1987) (25)
- How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations? (2015) (25)
- Angular-correlation coefficients for first-row atoms (1982) (25)
- Dipole oscillator strength distributions with improved high-energy behavior: dipole sum rules and dispersion coefficients for Ne, Ar, Kr, and Xe revisited. (2010) (25)
- Charge and intracule densities in singly excited heliumlike ions (1993) (24)
- Electron momentum densities of atoms (1998) (24)
- Formic acid tetramers: a structural study (2004) (24)
- Quadrupole oscillator strengths for the helium isoelectronic sequence: n 1S-m 1D, n 3S-m 3D, n 1P-m 1P, and n 3P-m 3P transitions with n <7 and m <7 (2002) (24)
- Weakly bound ground states in three-body Coulomb systems with unit charges. (1992) (24)
- Pentamers of formic acid (2005) (23)
- Gaussian vs. Slater representations of d orbitals: An information theoretic appraisal based on both position and momentum space properties (1985) (23)
- Local density functional approximations and conjectured bounds for momentum moments (1990) (23)
- Electron-pair densities of group 14, 15, and 16 atoms in their low-lying multiplet states (1999) (23)
- Hyperpolarizabilities and polarizabilities of Li−1 and B+: finite-field coupled-cluster calculations (1990) (22)
- New relationships connecting the dipole polarizability, radius, and second ionization potential for atoms. (2012) (22)
- Contracted gaussian basis sets for sodium through to argon (1994) (22)
- Isotropic and directional Compton profiles for N2, CO and BF (1980) (22)
- Statistical electron correlation coefficients for 29 states of the heliumlike ions. (1993) (21)
- Partial wave analysis of the momentum density (1984) (21)
- Roothaan-Hartree-Fock wavefunctions for ions with N<or=54 (1993) (21)
- Medium-size Gaussian basis sets for hydrogen through argon (1993) (21)
- Atomic interactions in the heavy Noble gases (1974) (20)
- Improved Double-Zeta Description for the Atoms Li through Xe (1993) (20)
- A hierarchy for additive models of polarizability (2012) (20)
- Model studies of the Tamm-like and field-sustained surface states of germanium (1978) (20)
- Bond orders in heteroaromatic rings (2002) (20)
- The higher order electron–electron coalescence condition for the intracule function for states of maximum spin multiplicity (1986) (19)
- Atomic interactions in neon and helium (1974) (19)
- Vibrational deactivation of N2(v=1) by inelastic collisions with He3 and He4: An experimental and a theoretical study (1997) (19)
- An improved potential energy curve for the C1Πu state of H2 (1994) (19)
- TABS: A database of molecular structures (2014) (19)
- Does the most stable formic acid tetramer have pi stacking or C-H...O interactions? (2006) (18)
- Variational calculations for helium-like ions using generalized Kinoshita-type expansions (2003) (18)
- A simple additive model for polarizabilities: Application to amino acids (2009) (18)
- POLARIZABILITIES OF PURINE, ALLOPURINOL, HYPOXANTHINE, XANTHINE AND ALLOXANTHINE (1996) (18)
- Additive models for the molecular polarizability and volume (2014) (18)
- Dipole polarizability, sum rules, mean excitation energies, and long-range dispersion coefficients for buckminsterfullerene C60 (2011) (18)
- ATOMIC POLARIZABILITIES AND HYPERPOLARIZABILITIES: A CRITICAL COMPILATION (2006) (18)
- The polarizability of sodium: theory and experiment reconciled (2005) (17)
- Clusters of glycolic acid and 16 water molecules (2007) (17)
- Static hyperpolarizability of N2 (1994) (17)
- Comments on explicitly correlated wave functions for the ground state of the helium atom (1977) (16)
- Comments on inequalities among atomic expectation values (1982) (16)
- Polarizabilities of heteroaromatic molecules: Azines revisited (1996) (16)
- Small clusters of formic acid: Tests and applications of density functional theory with dispersion-correcting potentials (2013) (16)
- Hydrogen-bonded complexes of glycolic acid with one and two water molecules (2004) (15)
- N-electron zero-momentum energy expression: A criterion for assessing the accuracy of approximate wave functions (1978) (15)
- Clusters of glycolic acid with three to six water molecules. (2005) (15)
- Angle and bond-length dependent C6 coefficients for H2 interacting with H, Li, Be and rare gas atoms (1992) (15)
- Ab initio static polarizabilities and multipole moments of I2 (1991) (15)
- Mist: A New Interatomic Potential Function (1974) (14)
- Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets (1994) (14)
- Momentum-space properties of N2: Improved configuration-interaction calculations. (1990) (14)
- Incoherent scattering factors (1984) (14)
- A technique for increasing the utility of the Wigner-Kirkwood expansion for the second virial coefficient (1978) (14)
- Accurate Heitler-London interaction energy for He2 (1995) (14)
- Hydrogen bonding in the glycolic acid dimer (2002) (14)
- Compton profiles and other momentum-space properties of N2. (1986) (14)
- Structural characteristics of formic acid dodecamers, (HCOOH)12 (2008) (13)
- Azaborinines: Structures, Vibrational Frequencies, and Polarizabilities (1998) (13)
- Cross sections for x-ray and high-energy electron scattering by small molecules (1998) (13)
- Discrete and continuum contributions to multipole polarizabilities and shielding factors of hydrogen (1983) (13)
- How many intramolecular hydrogen bonds does the oxalic acid dimer have (2010) (13)
- Electron-momentum densities of singly charged ions (1999) (13)
- What do kinetic energy anisotropies tell us about chemical bonding? II. First‐row A2, AO, and AF diatomics (1986) (13)
- Reliable anisotropic dipole properties and dispersion energy coefficients for NO, evaluated using constrained dipole oscillator strength techniques (1997) (13)
- Compact Hylleraas-type wavefunctions for the lithium isoelectronic sequence (2002) (12)
- Molecular interactions in nitrogen and oxygen (1975) (12)
- Momentum-space properties of the neutral atoms from H through U (1991) (12)
- Momentum-space properties of N2. (1987) (12)
- What do kinetic‐energy anisotropies tell us about chemical bonding? I. Diatomic hydrides (1986) (12)
- A fresh look at the computation of spherically averaged electron momentum densities for wave functions built from Gaussian-type functions (2001) (12)
- Sum rules for atomic form factors and total x‐ray scattering intensities (1985) (11)
- The quality of s-orbitals determined by least-squares fitting and constrained variational methods (1986) (11)
- Polarizabilities of the alkali anions: Li- to Fr-. (2006) (11)
- Correlation energy generating potentials for molecular hydrogen (1985) (11)
- Geometries and multipole moments of AlH4−, SiH4, PH3, H2S and HCl (1999) (11)
- Compact and accurate integral-transform wave functions. III. Radially correlated wave functions for the ground state of the lithium atom (1977) (11)
- Partial-wave analysis of the momentum densities of 14 electron diatomics† (1984) (11)
- Linear integrability of wave functions (1988) (11)
- A strategy for the numerical evaluation of Fourier sine and cosine transforms to controlled accuracy (1975) (11)
- Expansion coefficients and moments of electron momentum densities for singly charged ions (1999) (10)
- Low-lying states of two-dimensional double-well potentials (2005) (10)
- Accurate electron-pair, momentum-space properties for the helium atom (2003) (10)
- Electronic extracule densities (2009) (10)
- Mixed-pole terms in the anisotrophy of the long-range interaction coefficients for H2He and H2H2 (1977) (10)
- Is combining meta-GGA correlation functionals with the OPTX exchange functional useful? (2006) (10)
- Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems. (2007) (10)
- When does the non-variational nature of second-order Møller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br. (2012) (9)
- Scattering of fast electrons and X‐rays from molecules: CH4 and C2H2 (1989) (9)
- Electronic energies, dipole moment matrix elements, and static polarizabilities and hyperpolarizabilities for some diphenyl molecules (1993) (9)
- Interatomic forces and Compton profiles (1983) (9)
- Simple models for electron correlation energies in atoms (2010) (9)
- Electron momentum densities near zero-momentum☆ (2000) (9)
- Interaction potentials for He–F− and Ne–F− (1998) (9)
- Coulomb holes in the 23P and 21P states of helium-like ions (1987) (9)
- Ozone: unresolved discrepancies for dipole oscillator strength distributions, dipole sums, and van der Waals coefficients. (2011) (9)
- Erratum: Multipole moments, polarizabilities, and hyperpolarizabilities for N2 from fourth‐order many‐body perturbation theory calculations [J. Chem. Phys. 88, 7623 (1988)] (1988) (9)
- Relativistic kinetic energies and mass–velocity corrections in diatomic molecules (1986) (9)
- Substituent effects in alkynes and cyanides: a momentum density perspective (1985) (9)
- Are there any magic numbers for water nanodroplets, (H2O) n , in the range 36 ≤ n ≤ 50? (2010) (9)
- MacLaurin expansions of electron momentum densities for 78 diatomic molecules: a numerical Hartree–Fock study (2002) (8)
- Electronic structure: The momentum perspective (2005) (8)
- Small-angle elastic scattering of high-energy electrons by H2, HD, and D2. (1994) (8)
- Optimal single-zeta description for the atoms Al through Xe (1993) (8)
- Inter-Relationships Between Various Representations of One-Matrices and Related Densities: A Road Map and An Example (1987) (8)
- Nitric acid dimers (2005) (8)
- New Algorithms for Locating Global Minima of Molecular Clusters: A Progress Report and Test Applications to Water Clusters (H2O)n, n⩽34 (2009) (8)
- Modified zero-momentum energy expression: A general criterion for assessing the accuracy of approximate wave functions. (1988) (8)
- Microsolvation of the formic acid dimer — (HCOOH)2(H2O)n clusters with n = 1, . . ., 5 (2010) (8)
- Electron correlation effects in the Rydberg-like 33D and 31D states of helium-like ions (1993) (8)
- Molecular quantum mechanics to biodynamics: Essential connections (2006) (7)
- Roothaan-Hartree-Fock wave functions for atoms from Cs through U. (1993) (7)
- Even-tempered Roothaan-Hartree-Fock wave functions for the third- and fourth-row atoms (1993) (7)
- Interelectronic angles: Rounding out a geometric picture of the helium atom (2011) (7)
- Anisotropic polarizabilities and hyperpolarizabilities of second-period cations☆ (2001) (7)
- Bonding effects on the momentum densities of alkaline–earth oxides (1983) (6)
- High energy electron and X-ray scattering from atoms using Monte Carlo methods (1996) (6)
- More on basis set quality tests (1987) (6)
- Analytical Hartree-Fock Wave Functions for Atoms and Ions (2003) (6)
- Electric properties of stannous and stannic halides: How good are the experimental values? (2015) (6)
- Improvement of the long-range behavior of Gaussian basis sets using asymptotic constraints (1992) (6)
- On the dipole polarisability and dipole sum rules of ozone (2015) (6)
- High‐energy electron and X‐ray scattering from H2 using Monte Carlo techniques (1995) (6)
- Scattering of fast electrons and X‐rays from CO2 molecules (1987) (6)
- Correlations between average atomic numbers and spectroscopic constants of diatomic molecules (1983) (6)
- Interelectronic counter-balance and coalescence densities for the (n<7) states of the helium isoelectronic sequence (2003) (5)
- Leading corrections to atomic impulse-approximation Compton profiles: A density-functional approach. (1993) (5)
- Erratum: Accurate Compton profiles for H2 and D2 including the effects of electron correlation and molecular vibration and rotation [J. Chem. Phys. 67, 3676 (1977)] (1980) (5)
- High-accuracy ab initio form factors for the hydride anion and isoelectronic species (1992) (5)
- Electron-pair extracule densities for low-lying excited states of He and Li+† (2011) (4)
- A suggestion concerning modification of the n(R)-6 potential model (1977) (4)
- Molecular size from moments of the momentum density (2014) (4)
- ELECTRON MOMENTUM DISTRIBUTIONS AT THE ZERO MOMENTUM CRITICAL POINT (2002) (4)
- A simple model of hydrogen bonding with particular application to trends in hydrogen‐bonded dimers (2009) (4)
- Analytic approximations to the momentum moments of neutral atoms (1992) (4)
- Erratum: Roothaan-Hartree-Fock wave functions for atoms from Cs through U (1994) (4)
- Moments of the Bethe surface and total inelastic x-ray scattering cross sections for H2. (1987) (4)
- Kinetic energy analysis of atomic multiplets (1996) (4)
- Construction of Constrained Dipole Oscillator Strength Distributions (2016) (4)
- Dipole properties of PH3, PF3, PF5, PCl3, SiCl4, GeCl4, and SnCl4 (2016) (4)
- The coming of the computer age to organic chemistry: Recent approaches to systematic synthesis analysis (1973) (4)
- A momentum density analysis of strong hydrogen bonding (1985) (4)
- Forward for Special Issue (2013) (4)
- Quadrupole and hexadecapole moments for molecular nitrogen (1987) (4)
- Many-electron systems (2014) (3)
- Dipole oscillator strength distributions, sum rules, mean excitation energies, and isotropic van der Waals coefficients for benzene, pyridazine, pyrimidine, pyrazine, s-triazine, toluene, hexafluorobenzene, and nitrobenzene. (2020) (3)
- Comments on the 14-12-8-4 Potential Function (1974) (3)
- Approximate energy relationships for molecules (1983) (3)
- Moments of the generalised oscillator strength distribution and total inelastic X-ray scattering cross sections for He and H - (1986) (3)
- Field-sustained states (1977) (3)
- Vibrational effects on cross sections for elastic scattering of X-rays and fast electrons by H2O molecules (1993) (3)
- BENCHMARK AB INITIO CALCULATIONS OF SMALL MOLECULES (1997) (3)
- On separation theorems for van der Waals interactions (1983) (3)
- Fourier transform of the Morse-VDD potential (1973) (2)
- Topography of the Electron Momentum Density in Linear Molecules (2001) (2)
- Constrained Dipole Oscillator Strength Distributions for CF4, CClF3, CCl2F2, CCl3F, CHF3, CH3F, CH3Cl, CH3Br, CH3I, C2F6, and CCl3CF3 (2016) (2)
- Clusters: From dimers to nanoparticles (2013) (2)
- Ab initio calculations of static dipole polarizabilities and Cauchy moments for the halomethanes, CH m Cl n F 4-m-n (2016) (2)
- Constrained self-consistent-field wave functions with improved long-range behavior (1992) (2)
- Roothaan–Hartree–Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents (1995) (2)
- ELASTIC-SCATTERING OF HIGH-ENERGY ELECTRONS BY N2 - DISCREPANCY BETWEEN THEORY AND EXPERIMENT (1993) (2)
- Moments of the quadrupole oscillator strength distribution for O2, N2, CO, HF, HCl, N2O, CO2, OCS, CS2 and C2H2: ab initio sum rule calculations (1996) (2)
- Electron and Electron-Pair Number and Momentum Densities for Low-Lying States of He, H–, and Li+ (2013) (2)
- William J. Meath—doyen of intermolecular forces (2002) (2)
- Kinetic energy analysis of atomic multiplets. II. smdn configurations (1996) (2)
- Maclaurin expansions of the electron momentum densities of linear molecules (2009) (1)
- Are polarizabilities useful as aromaticity indices? Tests on azines, azoles, oxazoles and thiazoles (2004) (1)
- Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments (2017) (1)
- Analytic approximations to the vibrational eigenvalues of the ST potential (1975) (1)
- Position moments linearly averaged over Hartree-Fock orbitals. (1991) (1)
- Generalized oscillator strengths for electronic excitation from the 21S and 23S metastable states of the helium atom (2003) (1)
- Radial limit of lithium revisited (1997) (1)
- David M. Bishop—gentleman and scholar (2003) (1)
- Conceptual aspects of electron densities and density functionals (2010) (1)
- Constrained dipole oscillator strength distributions, sum rules, and dispersion coefficients for Br 2 and BrCN (2017) (1)
- Natural Analysis of the ^{2}S and ^{2}P States of the Lithiumlike Ions (1973) (1)
- Can periodane accommodate neon (2009) (1)
- Are quasi-relativistic kinetic energies useful? (2004) (1)
- Polarizabilities of Amino Acids: Additive Models and Ab Initio Calculations (2010) (1)
- Quantum Chemistry: A Concise Introduction for Students of Physics, Chemistry, Biochemistry and Materials Science (2016) (1)
- Vedene H. Smith, Jr. (2000) (0)
- Translation and vibration (2014) (0)
- Computational challenges in the determination of structures and energetics of small hydrogen-bonded clusters (2019) (0)
- The hyrdogen atom (2017) (0)
- The life and work of Vedene H. Smith, Jr. (2006) (0)
- How Can One Locate the Global Energy Minimum for Hydrogen-Bonded Clusters? (2016) (0)
- Symmetry and degeneracy (2014) (0)
- Preface of the “Symposium on methods in quantum chemistry”: A symposium in honor of Jiří Čížek and Josef Paldus (2015) (0)
- A mean field model for many-electron systems (2021) (0)
- The Vadene Smith Memorial Symposium (2006) (0)
- Ring and other contributions to the higher virial coefficients (1975) (0)
- Intermolecular Forces and Clusters II. Structure and Bonding, 116 Edited by D. J. Wales (University of Cambridge, UK). Series Edited by D. M. P. Mingos. Springer: Berlin, Heidelberg, New York. 2005. xvi + 158 pp. $175.00. ISBN 3-540-28191-6. (2006) (0)
- Computers in chemistry (1973) (0)
- Density functionals for moments of the electron momentum distribution (2003) (0)
- A one-electron molecule: H2+ (2014) (0)
- Molecular symmetry (2021) (0)
- Computational quantum chemistry (2021) (0)
- A molecular prototype: the hydrogen molecular-ion (2021) (0)
- Rotational motion (2021) (0)
- Dipole properties of PH 3 , PF 3 , PF 5 , PCl 3 , SiCl 4 , GeCl 4 , and SnCl 4 (2016) (0)
- The Rodney Bartlett Honor Symposium (2008) (0)
- Roothaan-Hartree-Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents (1995) (0)
- Electronic motion: the hydrogen atom (2021) (0)
- The hydrogen atom (2014) (0)
- Basic quantum mechanics (2014) (0)
- Numerical solution of the Schrödinger equation for two-dimensional double-well oscillators (2019) (0)
- The life and work of Josef Paldus (2015) (0)
- Many electoral systems (2017) (0)
- Handling electron correlation (2021) (0)
- The life and work of Jiří Čížek (2015) (0)
- lntramolecular bond length dependence of the anisotropic dispersion coefficients for interactions of rare gas atoms with N 2 , CO , C 12 , HC ! and HBr (2013) (0)
- The Hückel model (2021) (0)
- Qualitative MO theory (2014) (0)
- Clusters: From trimers to nanoparticles (2015) (0)
- Theoretical calculation of moments of the dipole oscillator strength distribution (1996) (0)
- Out with the old, in with the new (2021) (0)
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