Jaap G. Snijders†
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Chemistry
Jaap G. Snijders†'s Degrees
- PhD Chemistry University of Amsterdam
Why Is Jaap G. Snijders† Influential?
(Suggest an Edit or Addition)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†?
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