Jaap G. Snijders†

Jaap G. Snijders†'s AcademicInfluence.com Rankings

Jaap G. Snijders†

Chemistry

#3749

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#4789

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chemistry Degrees

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Chemistry

Jaap G. Snijders†'s Degrees

PhD Chemistry University of Amsterdam

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Jaap G. Snijders†'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

Chemistry with ADF (2001) (7213)
Relativistic regular two‐component Hamiltonians (1993) (3021)
Towards an order-N DFT method (1998) (2547)
Relativistic total energy using regular approximations (1994) (2262)
The zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules. (1996) (1173)
Towards an order (1998) (1141)
Relativistic regular two-component Hamiltonians. (1996) (627)
Implementation of time-dependent density functional response equations (1999) (475)
Roothaan-Hartree-Fock-Slater atomic wave functions (1981) (471)
Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains (1998) (372)
Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment (2000) (330)
The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance (1999) (271)
A density-functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules (1995) (265)
Electric field dependence of the exchange-correlation potential in molecular chains (1999) (259)
Electronic Spectra of M(CO)6 (M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach (1999) (254)
Relativistic effects on bonding (1981) (204)
Density-functional-theory response-property calculations with accurate exchange-correlation potentials (1998) (200)
Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach (1989) (184)
A perturbation theory approach to relativistic calculations (1978) (177)
Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior (1996) (171)
Ultranonlocality in time-dependent current-density-functional theory: application to conjugated polymers. (2002) (169)
Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory (1998) (155)
EXCITATION ENERGIES FOR TRANSITION METAL COMPOUNDS FROM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY. APPLICATIONS TO MNO4-, NI(CO)4, AND MN2(CO)10 (1999) (150)
Coupled cluster approach to the single-particle Green's function (1992) (149)
Time-dependent density functional result for the dynamic hyperpolarizabilities of C60. (1997) (148)
Coupled cluster Green's function method: Working equations and applications (1993) (145)
Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules (1998) (144)
A charge analysis derived from an atomic multipole expansion (2001) (141)
Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation (1997) (136)
NONSINGULAR TWO/ONE-COMPONENT RELATIVISTIC HAMILTONIANS ACCURATE THROUGH ARBITRARY HIGH ORDER IN ALPHA 2 (1997) (135)
Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals (2000) (130)
EXACT SOLUTIONS OF REGULAR APPROXIMATE RELATIVISTIC WAVE EQUATIONS FOR HYDROGEN-LIKE ATOMS (1994) (125)
Second order many-body perturbation approximations to the Coupled Cluster Green's Function. (1995) (122)
The ZORA formalism applied to the Dirac-Fock equation (1995) (122)
Relativistic atomic orbital contractions and expansions: magnitudes and explanations (1990) (119)
A perturbation theory approach to relativistic calculations: II. Molecules (1979) (93)
Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers (2003) (90)
Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections (2003) (88)
A discrete solvent reaction field model within density functional theory (2003) (88)
Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules (1997) (86)
Efficient real-space approach to time-dependent density functional theory for the dielectric response of nonmetallic crystals (2000) (82)
Reinvestigation of Hydrogen Bond Effects on the Polarizability and Hyperpolarizability of Urea Molecular Clusters (2002) (75)
BASIS SET EFFECTS IN DENSITY FUNCTIONAL CALCULATIONS ON THE METAL-LIGAND AND METAL-METAL BONDS OF CR(CO)5-CO AND (CO)5MN-MN(CO)5 (1996) (74)
The third- and fifth-order nonlinear Raman response of liquid CS2 calculated using a finite field nonequilibrium molecular dynamics method (2000) (73)
The origin of relativistic effects of atomic orbitals (1989) (72)
On the origin of relativistic bond contraction (1980) (71)
Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory (2001) (70)
Interaction induced effects in the nonlinear Raman response of liquid CS2: A finite field nonequilibrium molecular dynamics approach (2001) (70)
Molecular solutes in nematic liquid crystals: Orientational order and electric field gradients (1983) (69)
An optical and theoretical investigation of the ultrafast dynamics of a bisthienylethene-based photochromic switch (2002) (68)
Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach (2000) (68)
Signal transduction in the photoactive yellow protein. I. Photon absorption and the isomerization of the chromophore (2002) (67)
A discrete solvent reaction field model for calculating molecular linear response properties in solution (2003) (67)
Current density functional theory for optical spectra: A polarization functional (2001) (63)
Is the relativistic contraction of bond lengths an orbital-contraction effect? (1980) (60)
APPLICATION OF TIME-DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY TO RAMAN SCATTERING (1996) (56)
NMR of deuterium in liquid crystal mixtures (1984) (53)
A relativistic lcao hartree-fock-slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U, Np AND Pu (1988) (52)
On the Orientation Mechanism of Small Molecules in Liquid-Crystalline Environments (1983) (52)
Four component regular relativistic Hamiltonians and the perturbational treatment of Dirac’s equation (1995) (50)
Calculation of the Redox Potential of the Protein Azurin and Some Mutants (2005) (49)
Steric asymmetry in state-resolved NO-Ar collisions (1999) (48)
Steric asymmetry in rotationally inelastic state-resolved NO-Ar collisions (1996) (48)
Density-functional study of the evolution of the electronic structure of oligomers of thiophene: Towards a model Hamiltonian (2001) (47)
On the effect of d orbitals on relativistic bond-length contractions (1981) (46)
A comparison between the Möller-Plesset and Green's function perturbative approaches to the calculation of the correlation energy in the many-electron problem (1990) (45)
Parity-resolved rotationally inelastic collisions of hexapole state-selected No((2)Pi(1/2),j=1/2(-)) with Ar (1995) (43)
Covalent bond force profile and cleavage in a single polymer chain (2000) (42)
Vibration‐rotation coupling in anisotropic environments: NMR of methanes in liquid crystals (1982) (41)
An ab initio two-component relativistic method including spin- orbit coupling using the regular approximation (2000) (41)
Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects (1989) (39)
On the nature of the first excited states of the uranyl ion (1984) (37)
A discrete solvent reaction field model for calculating frequency-dependent hyperpolarizabilities of molecules in solution (2003) (35)
Nuclear magnetic resonance study of H/sub 2/, HD, and D/sub 2/ in nematic solvents (1982) (35)
Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model (2002) (33)
Vibration‐rotation coupling in anisotropic environments. II. Quadrupolar couplings of methanes in liquid crystals (1983) (33)
Performance of close-coupled wave packet methods for molecule-corrugated surface scattering (1995) (31)
PERFORMANCE OF A FULLY CLOSE-COUPLED WAVE PACKET METHOD FOR THE H2+LIF(001) MODEL PROBLEM (1995) (31)
A non-parametrized pseudopotential scheme adapted to the Hartree-Fock-Slater model (1977) (30)
Close collisions in the two-dimensional Raman response of liquid carbon disulfide (2003) (29)
Erratum: “Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains” [J. Chem. Phys. 109, 10489 (1998)] (1999) (29)
Regular approximated scalar relativistic correlated ab initio schemes: applications to rare gas dimers (2000) (27)
Polarization‐resolved (2+1) resonance‐enhanced multiphoton ionization spectroscopy of CF3I (6s) Rydberg states (1993) (27)
Diagrammatic analysis and application of the coupled cluster response approach to ground-state expectation values (1993) (25)
Electronic structures and nonlinear optical properties of trinuclear transition metal clusters M-(mu-S)-M' (M = Mo, W; M' = Cu, Ag, Au). (2003) (25)
On the exactness of extended Koopmans' eigenvalues (1988) (24)
Perturbation versus variation treatment of regular relativistic Hamiltonians (1996) (24)
Parallellisation of the Amsterdam Density Functional Programme (1995) (24)
Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only (1996) (23)
Relativistic bond lengthening of UO22+ and UO2 (1991) (23)
Extension of a predictive substrate model for human cytochrome P4502D6. (1997) (22)
Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60 (2002) (22)
Collision effects in the nonlinear Raman response of liquid carbon disulfide (2002) (21)
Ionization energies of the diatomic halogens and interhalogens studied with relativistic Hartree-Fock-Slater calculations (1984) (21)
Hartree—fock—slater-LCAO calculations on [Fe4S4(SH)4]0, 2−,3−: a model for the 4-Fe active site in high potential iron protein and ferredoxin (1980) (20)
Tuning of the excited state properties of phenylenevinylene oligomers: A time-dependent density functional theory study (2003) (20)
Natural energy orbitals and the one-particle Green's function (1988) (20)
Spin separation in the regular Hamiltonian approach to solutions of the Dirac equation (1994) (19)
Solving the Dirac equation, using the large component only, in a Dirac-type Slater orbital basis set (1995) (19)
Erratum: “Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory” [J. Chem. Phys. 109, 10644 (1998)] (1999) (18)
Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections (2004) (18)
Polarizabilities of amino acid residues (2004) (18)
A correlation potential for molecular systems from the single particle Green’s function (1988) (18)
A reassignment of the gas-phase photoelectron spectra of the actinide tetrahalides UF4, UCl4, ThF4 and ThCl4 by relativistic Hartree-Fock-Slater calculations (1988) (18)
Time-Resolved Resonance Raman and Density Functional Studies on the Ground State and Short-Lived Intermediates of Tetrabromo-p-benzoquinone (2001) (17)
Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results (1998) (17)
Effects of relativity in the He(I) photoelectron spectroscopy of the transient species TeCI2 and TeBr2 (1980) (16)
High-resolution laser spectroscopy of NO 2 just above the X ˜ 2 A 1 - A ˜ 2 B 2 conical intersection: Transitions of K ¿ ˜1 stacks (1998) (16)
Photoelectron spectra and their relativistic interpretation for gaseous bismuth trihalides (1982) (15)
Effects of relativity in the He(I) Photoelecron Spectrum of CI4 (1982) (15)
Relativistic effects in the optical response of HgSe by time- dependent density functionals theory (2001) (14)
Direct spectroscopic determination of the degree of orientation of parity-selected NO (1998) (14)
N.M.R. of methanes in liquid crystal mixtures (1985) (13)
Spin-orbit interaction in the excited states of the dihalogen ions F+2, Cl+2 and Br+2 (1987) (13)
Acetylene in nematic liquid crystals: A vibrational analysis of the observed dipolar couplings (1988) (13)
Hartree–Fock and Hartree–Fock–Slater electric field gradients (H2, CH4) and their symmetry mode derivatives (CH4) (1983) (12)
Gas phase high temperature photoelectron spectroscopy: The tin monoxide molecule (1982) (12)
High-resolution bolometric spectroscopy of NO2 in the region of 13352 cm−1 (1997) (12)
High-resolution Laser Spectroscopy of NO2 just above the X2 A1-A2B conical intersection: Transitions of K_=1 stacks (2000) (11)
Relativistic effects on the optical response of InSb by time-dependent density-functional theory (2001) (11)
Parallelisation of the Amsterdam Density Functional Program (2000) (11)
UV photoelectron spectroscopy of transient species: germanium difluoride (GeF2) (1982) (9)
Structure of the triplet excited state of bromanil from time- resolved resonance Raman spectra and simulation (2001) (9)
Theoretical studies of nonlinear optical crystals in metal cluster compounds (2002) (8)
Application of the Hartree-Fock-Slater Method in Photoelectron Spectroscopy (1984) (8)
On the Orientation of Small Molecules in Anisotropic Solvents (1985) (7)
TDDFT and ab initio study on the quadratic hyperpolarizabilities of trans-tetraammineruthenium(II) complexes (2002) (6)
Many-body effects in the stimulated Raman response of binary mixtures: A comparison between theory and experiment (2002) (6)
Relativistic effects on deformation densities (1980) (6)
On the Evaluation of Spin)Orbit Coupling Matrix Elements in a Spin-Adapted Basis (1999) (6)
Liquid xenon as an ideal probe for many-body effects in impulsive Raman scattering (2002) (5)
He(I) photoelectron specrposcopy of tetraiodoethylene (C2I4) (1982) (5)
Green's function calculations using non‐Hartree–Fock orbitals (1992) (4)
Time-dependent Density Functional Results for the Dynamic Hyperpolarizability of C 60 (1997) (4)
Density functional theory and molecular dynamics results for copper proteins (2001) (4)
Mean polarizabilities of organic molecules (1999) (3)
The Influence of Relativity on Molecular Properties: A Review of the Relativistic Hartree-Fock-Slater Method (1982) (2)
Nonlinear optical properties of tri-nuclear transition metal clusters M-(mu-S)s-M ' (M=Mo, W; M '=Cu, Ag, Au) (2002) (1)
Tackling DNA with Density Functional Theory: development and application of parallel and order-N DFT methods (2002) (1)
Time-dependent density functional study of the static second hyperpolarizability of BB-, NN-and BN-substituted C 60 (2002) (1)
VIBRATION-ROTATION COUPLING IN ANISOTROPIC ENVIRONMENTS: NMR OF METHANES IN LIQUID CRYSTALS (1983) (1)
Re la tivis t ic Regular Two-C omponen t Hamiltonians* (1996) (1)
Ab-initio ZORA calculations (2000) (1)
The finite field approach to the third- and fifth-order Raman response of liquids (2003) (1)
Relativistic effects on compounds containing heavy elements: the influence of kinetic energy on chemical bonds (1989) (1)
High-resolution laser spectroscopy of NO 2 just above the X̃ 2 A 1 – Ã 2 B 2 conical intersection : Transitions of K ÀÄ 1 stacks (2000) (0)
Relativisti cEffect si nth eOptical Respons eo fHgS eb yTime-Dependent Densit yFunctional sTheory (2001) (0)
Steric asymmetries of fine structure conserving collisions of NO and Ar (1999) (0)
A Model Hamiltonian for the Description of the Electronic Properties of Oligomers and Polymers. (2001) (0)
Time dependent (current) density functional theory of solids (2002) (0)
University of Groningen Ultranonlocality in Time-Dependent Current-Density-Functional Theory (2002) (0)
High-resolution laser spectroscopy of NO 2 just above the X̃ 2 A 1 – Ã 2 B 2 conical intersection : Transitions of K 25 0 stacks (1998) (0)
University of Groningen Relativistic effects on the optical response of InSb by time-dependent density-functional theory (2001) (0)
University of Groningen The third- and fifth-order nonlinear Raman response of liquid CS2 calculated using a finite field nonequilibrium molecular dynamics method (2000) (0)
Orientation of Parity Selected NO and its Steric Asymmetry in Rotational Energy Transfer (2000) (0)
Scattering of oriented NO with Ar. (1997) (0)
Erratum: Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains: An ab initio investigation of polyacetylene chains (to vol 109, art.10489, 1998) (1999) (0)
Time-Dependent (Current) Density Functional Theory for Periodic Systems (2002) (0)
Spectroscopie order above the conical intersection of the "chaotic" NO2 system. (1997) (0)
High-resolution laser spectroscopy of NO 2 just above the X ( 2 ) A ( 1 )-A ( 2 ) B ( 2 ) conical (2019) (0)
The Effect of Induced Multipoles on the Fifth-order Raman Response (2003) (0)
University of Groningen Density functional results for isotropic and anisotropic multipole polarizabilities and C-6 , C-7 , and C-8 van der Waals dispersion coefficients for molecules (1997) (0)
High-resolution laser spectroscopy of just above the conical intersection: Transitions of stacks (1998) (0)
University of Groningen An ab initio two-component relativistic method including spin- orbit coupling using the regular approximation Faas, (2000) (0)
Developing a force field for metallo proteins (2000) (0)
Studies of NO2 by LIF and bolometric detection. (1997) (0)
Polarization-Resolved (2 + 1) Resonance-Enhanced Multiphoton Ionization Spectroscopy of CF3I (6s) Rydberg States. (1993) (0)
NMR of Solutes in Liquid Crystalline Solvents: Mechanisms of Orientational Order (1988) (0)

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What Schools Are Affiliated With Jaap G. Snijders†?

Jaap G. Snijders† is affiliated with the following schools: