Evert Jan Baerends
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Dutch theoretical chemist
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Chemistry
Evert Jan Baerends's Degrees
- PhD Chemistry University of Amsterdam
Why Is Evert Jan Baerends Influential?
(Suggest an Edit or Addition)According to Wikipedia, Evert Jan Baerends is a Dutch theoretical chemist. He is an emeritus professor of the Vrije Universiteit Amsterdam. Baerends is known for his development and application of electronic structure calculations, which over time led to the development of the Amsterdam Density Functional. He worked extensively on density functional theory.
Evert Jan Baerends'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)
- Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure (1973) (2052)
- Optimized Slater‐type basis sets for the elements 1–118 (2003) (1834)
- Geometry optimizations in the zero order regular approximation for relativistic effects. (1999) (1700)
- 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)
- Numerical integration for polyatomic systems (1992) (1131)
- Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry (2007) (837)
- Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis (2004) (792)
- On the calculation of multiplet energies by the hartree-fock-slater method (1977) (682)
- Relativistic regular two-component Hamiltonians. (1996) (627)
- Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials (2000) (575)
- Implementation of time-dependent density functional response equations (1999) (475)
- Roothaan-Hartree-Fock-Slater atomic wave functions (1981) (471)
- A Quantum Chemical View of Density Functional Theory (1997) (451)
- Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† (2000) (425)
- Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials (2002) (396)
- Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance (1999) (379)
- Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory (1984) (374)
- Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains (1998) (372)
- Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials. (1999) (343)
- Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment (2000) (330)
- Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules (2002) (315)
- The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies. (2013) (312)
- Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region (2001) (300)
- Binding energy and electronic structure of small copper particles (1983) (295)
- Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules (1973) (286)
- Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations. (2004) (281)
- 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)
- A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes (2002) (228)
- The Carbon−Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4) (1996) (227)
- An approximate exchange-correlation hole density as a functional of the natural orbitals (2002) (213)
- The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry. (2005) (210)
- Relativistic effects on bonding (1981) (204)
- Density-functional-theory response-property calculations with accurate exchange-correlation potentials (1998) (200)
- The case for steric repulsion causing the staggered conformation of ethane. (2003) (194)
- Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach (1989) (184)
- The merits of the frozen-density embedding scheme to model solvatochromic shifts. (2005) (183)
- A perturbation theory approach to relativistic calculations (1978) (177)
- Atomic and molecular hydrogen interacting with Pt(111). (1999) (177)
- Even‐tempered slater‐type orbitals revisited: From hydrogen to krypton (2004) (175)
- Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior (1996) (171)
- Predicting catalysis: understanding ammonia synthesis from first-principles calculations. (2006) (166)
- Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations. (2014) (165)
- Reactive and Nonreactive Scattering of H2 from a Metal Surface Is Electronically Adiabatic (2006) (165)
- Quantum theory of dissociative chemisorption on metal surfaces. (2002) (160)
- Exchange and correlation energy in density functional theory. Comparison of accurate DFT quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2. (1997) (158)
- Self-consistent molecular Hartree-Fock-Slater calculations: III. The influence of non-spherical contributions to the electron density and potentials (1975) (158)
- Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods (1999) (157)
- Fenton-like Chemistry in Water: Oxidation Catalysis by Fe(III) and H2O2 (2003) (156)
- Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory (1998) (155)
- The Mechanism of Zinc(II)-Dithiocarbamate-Accelerated Vulcanization Uncovered; Theoretical and Experimental Evidence (1999) (152)
- EXCITATION ENERGIES FOR TRANSITION METAL COMPOUNDS FROM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY. APPLICATIONS TO MNO4-, NI(CO)4, AND MN2(CO)10 (1999) (150)
- An improved density matrix functional by physically motivated repulsive corrections. (2005) (150)
- Time-dependent density functional result for the dynamic hyperpolarizabilities of C60. (1997) (148)
- Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified? (2014) (146)
- Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules (1998) (144)
- Central Bond in the Three CN• Dimers NC–CN, CN–CN and CN–NC: Electron Pair Bonding and Pauli Repulsion Effects (1992) (136)
- Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation (1997) (136)
- Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules (2002) (136)
- Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin (1999) (135)
- Analysis of electron interaction and atomic shell structure in terms of local potentials (1994) (131)
- Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field (2001) (130)
- The electronic structure of transition metal carbonyl complexes (1975) (130)
- The distributed ASCI Supercomputer project (2000) (129)
- Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100) (2002) (128)
- EXACT SOLUTIONS OF REGULAR APPROXIMATE RELATIVISTIC WAVE EQUATIONS FOR HYDROGEN-LIKE ATOMS (1994) (125)
- Polyoxometalates with internal cavities: redox activity, basicity, and cation encapsulation in [Xn+P5W30O110](15-n)- Preyssler complexes, with X = Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+. (2007) (124)
- The ZORA formalism applied to the Dirac-Fock equation (1995) (122)
- A Density Functional Study of the MLCT States of [Ru(bpy)3]2+ in D3 Symmetry (1994) (120)
- Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH2, BN(CH3)2, and BO− in Mono‐ and Binuclear First‐Row Transition Metal Complexes (1998) (119)
- Relativistic atomic orbital contractions and expansions: magnitudes and explanations (1990) (119)
- Quadratic integration over the three-dimensional Brillouin zone (1991) (118)
- Ethylene epoxidation on silver(110): the role of subsurface oxygen (1989) (118)
- The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions (1976) (117)
- An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151. (2005) (117)
- Metal-macrocycle interaction in phthalocyanines : density functional calculations of ground and excited states (1994) (114)
- Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (2000) (114)
- Effects of porphyrin core saddling, meso-phenyl twisting, and counterions on the optical properties of meso-tetraphenylporphyrin diacids: The [H4TPP](X)2 (X = F, Cl, Br, I) series as a case study (2003) (113)
- Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory. (2006) (113)
- Six-dimensional quantum dynamics of dissociative chemisorption of (v=0, j=0) H2 on Cu(100). (1997) (112)
- Atomic reference energies for density functional calculations (1997) (112)
- Ground and excited states of zinc phthalocyanine studied by density functional methods (2001) (108)
- One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2 (1998) (107)
- Reactive and diffractive scattering of H2 from Pt(111) studied using a six-dimensional wave packet method (2002) (105)
- Cluster studies of CO adsorption. III. CO on small Cu clusters (1983) (104)
- Exact exchange-correlation treatment of dissociated H(2) in density functional theory. (2001) (103)
- An analytical six-dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100) (1996) (101)
- Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials (2003) (98)
- On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies (2002) (97)
- The Optical Spectra of NiP, NiPz, NiTBP, and NiPc: Electronic Effects of Meso-tetraaza Substitution and Tetrabenzo Annulation (2001) (97)
- Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules (1976) (96)
- DFT study of the active intermediate in the Fenton reaction. (2001) (96)
- Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects (2000) (93)
- A perturbation theory approach to relativistic calculations: II. Molecules (1979) (93)
- Analysis of nondynamical correlation in the metal–ligand bond. Pauli repulsion and orbital localization in MnO−4 (1990) (92)
- Ensuring proper short-range and asymptotic behavior of the exchange-correlation Kohn-Sham potential by modeling with a statistical average of different orbital model potentials (2000) (91)
- Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules (1997) (86)
- CO on Pt(111): A puzzle revisited (2003) (85)
- Nucleophilic or electrophilic phosphinidene complexes ML(n)=PH; what makes the difference? (2002) (85)
- Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study. (2004) (83)
- Robust normal modes in vibrational circular dichroism spectra. (2009) (81)
- Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system. (2009) (81)
- The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation (2007) (81)
- The analog of Koopmans' theorem in spin-density functional theory (2002) (80)
- A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation. (2008) (78)
- Synthesis and structure of aryl-substituted phospha-alkenes (1984) (77)
- Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory (2000) (76)
- 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)
- A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes (2008) (73)
- Time-dependent density-matrix-functional theory (2007) (73)
- Excitation energies of metal complexes with time-dependent density functional theory (2004) (73)
- The origin of relativistic effects of atomic orbitals (1989) (72)
- Slab versus cluster approach for chemisorption studies. CO on Cu (100) (1993) (72)
- Synergism of porphyrin-core saddling and twisting of meso-aryl substituents. (2006) (72)
- Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism. (2001) (72)
- On the origin of relativistic bond contraction (1980) (71)
- Molecular exchange‐correlation Kohn–Sham potential and energy density from ab initio first‐ and second‐order density matrices: Examples for XH (X=Li, B, F) (1996) (71)
- Effects of complex formation on vibrational circular dichroism spectra. (2008) (70)
- Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains (2002) (69)
- The spin-unrestricted molecular Kohn-Sham solution and the analogue of Koopmans's theorem for open-shell molecules. (2004) (69)
- Cr-CO photodissociation in Cr(CO)6: Reassessment of the role of ligand-field excited states in the photochemical dissociation of metal-ligand bonds. (1997) (68)
- Vibronic coupling and double excitations in linear response time-dependent density functional calculations: dipole-allowed states of N2. (2004) (66)
- Dissociating energies, vibrational frequencies and 13C NMR chemical shifts of the 18 electron species [M(CO)6]n (M=Hf-Ir, Mo, Tc, Ru, Cr, Mn, Fe). A density functional study. (1997) (66)
- Theoretical Investigation on Base-Induced 1,2-Eliminations in the Model System F- + CH3CH2F. The Role of the Base as Catalyst (1993) (65)
- Adsorption and diffusion on a stepped surface: atomic hydrogen on Pt(211). (2004) (64)
- MSi_{2}/Si(111) (M=Co,Ni) interface chemical bond (1988) (64)
- Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water (2001) (64)
- An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds (2001) (64)
- What singles out the FeO2+ moiety? A density-functional theory study of the methane-to-methanol reaction catalyzed by the first row transition-metal oxide dications MO(H2O)(p)2+, M = V-Cu. (2009) (63)
- Charge transfer, double and bond-breaking excitations with time-dependent density matrix functional theory. (2008) (63)
- Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100) (1997) (62)
- The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO (1994) (62)
- Perspective on “Self-consistent equations including exchange and correlation effects” (2000) (62)
- O2 evolution in the Fenton reaction. (2003) (62)
- Benchmark calculations of chemical reactions in density functional theory: comparison of the accurate Kohn-Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions. (1999) (62)
- Six-dimensional quantum dynamics of scattering of (v=0, j=0) H-2 from Pt(111): comparison to experiment and to classical dynamics results (2001) (62)
- Calculation of harmonic frequencies and harmonic force fields by the hartree‐fock‐slater method (1988) (61)
- The Effect of Microsolvation on E2 and SN2 Reactions: Theoretical Study of the Model System F− + C2H5F + nHF (1996) (61)
- Kohn-Sham potentials corresponding to Slater and Gaussian basis set densities (1997) (61)
- Rovibrationally inelastic scattering of (v=1, j=1) H-2 from Cu(100) experiment and theory (2001) (60)
- Symmetry breaking and ionization from symmetry equivalent inner shells and lone pairs in Xα theory (1982) (60)
- On the Hartree-Fock and Xα descriptions of small copper cluster electronic structures (1982) (59)
- Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction. (2001) (59)
- A Car Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution (2002) (59)
- Vibronic structure of the permanganate absorption spectrum from time-dependent density functional calculations. (2005) (58)
- A VCD robust mode analysis of induced chirality: the case of pulegone in chloroform. (2009) (58)
- Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding. (2005) (57)
- EPR characteristics of the [(NC)(5)M(NO)](3-) ions (M = Fe, Ru, Os). Experimental and DFT study establishing NO* as a ligand. (2001) (57)
- The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+) (2001) (57)
- Mechanisms of H2 dissociative adsorption on the Pt(211) stepped surface. (2005) (57)
- Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory. (2007) (56)
- Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study (2005) (56)
- APPLICATION OF TIME-DEPENDENT DENSITY FUNCTIONAL RESPONSE THEORY TO RAMAN SCATTERING (1996) (56)
- DISSOCIATION OF H2 ON CU(100) : DYNAMICS ON A NEW TWO-DIMENSIONAL POTENTIAL ENERGY SURFACE (1995) (56)
- Molecular cluster theory of CO chemisorption on a nickel /100/ surface (1977) (55)
- Step structure in the atomic Kohn-Sham potential (1995) (53)
- Combined theoretical and experimental deep-UV resonance raman studies of substituted pyrenes. (2005) (53)
- A theoretical study of the linear versus bent geometry for several MX2 molecules: MgF2, CaH2, CaF2, CeO2 and YbCl2 (1990) (52)
- 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)
- Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001). (2005) (52)
- Relativistic effects for NMR Shielding constants in Transition Metal Oxides using the zeroth order regeular approximation (2000) (51)
- Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time‐dependent density functional response theory (2000) (51)
- Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution (2002) (51)
- The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2 (2008) (50)
- Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids (2000) (50)
- Four component regular relativistic Hamiltonians and the perturbational treatment of Dirac’s equation (1995) (50)
- X-ray Structure of fac-IMn(CO)3(bpy) and Electronic Structures and Transitions of the Complexes fac-XMn(CO)3(bpy) (X = Cl, I) and mer-ClMn(CO)3(bpy) (1995) (50)
- Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range (2011) (49)
- Calculation of pressure in case of periodic boundary conditions (2006) (49)
- Level ordering in ferrocence. A comparision between the hartree-fock-slater and hartree-fock models (1973) (49)
- Metal-CO Photodissociation in Transition-Metal Complexes: the Role of Ligand-Field and Charge-Transfer Excited States in the Photochemical Dissociation of Metal-Ligand Bonds. (1998) (49)
- Exploring the ability of frozen-density embedding to model induced circular dichroism. (2006) (49)
- Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane. (2005) (49)
- Rotational Effects in Six-Dimensional Quantum Dynamics for Reaction of H2 on Cu (100). (1999) (48)
- Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2 (2003) (48)
- Oxidative properties of FeO2+: electronic structure and solvation effects. (2007) (48)
- Orbital interactions in hydrogen bonds important for cohesion in molecular crystals and mismatched pairs of DNA bases (2002) (48)
- Molecular cluster calculations for the interpretation of CO chemisorption on a Ni(100) surface (1979) (48)
- Away from generalized gradient approximation: orbital-dependent exchange-correlation functionals. (2005) (48)
- Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems. (2009) (47)
- Analytic quadratic integration over the two-dimensional Brillouin zone (1988) (47)
- Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory (1989) (47)
- Understanding solvent effects in vibrational circular dichroism spectra: [1,1'-binaphthalene]-2,2'-diol in dichloromethane, acetonitrile, and dimethyl sulfoxide solvents. (2012) (47)
- Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation (2008) (46)
- A Density Functional Study of the Optical Spectra and Nonlinear Optical Properties of Heteroleptic Tetrapyrrole Sandwich Complexes: The Porphyrinato−Porphyrazinato−Zirconium(IV) Complex as a Case Study (2000) (46)
- Enhancement of IR and VCD intensities due to charge transfer. (2009) (46)
- Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series. (2002) (46)
- On the effect of d orbitals on relativistic bond-length contractions (1981) (46)
- On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies. (2016) (46)
- Variational density matrix functional calculations for the corrected Hartree and corrected Hartree–Fock functionals (2002) (46)
- Is [FeO](2+) the active center also in iron containing zeolites? A density functional theory study of methane hydroxylation catalysis by Fe-ZSM-5 zeolite. (2010) (45)
- The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen) (2004) (43)
- Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices for Li2, N2, F2. (1998) (42)
- Double excitation effect in non-adiabatic time-dependent density functional theory with an analytic construction of the exchange-correlation kernel in the common energy denominator approximation. (2009) (42)
- Bonding Properties of a Novel Inorganometallic Complex, Ru(SnPh(3))(2)(CO)(2)(iPr-DAB) (iPr-DAB = N,N'-Diisopropyl-1,4-diaza-1,3-butadiene), and its Stable Radical-Anion, Studied by UV-Vis, IR, and EPR Spectroscopy, (Spectro-) Electrochemistry, and Density Functional Calculations. (1996) (42)
- A Square‐Planar Nickel(II) Monoradical Complex with a Bis(salicylidene)diamine Ligand (2007) (41)
- DISSOCIATIVE CHEMISORPTION OF H2 ON CU(100) : A FOUR-DIMENSIONAL STUDY OF THE EFFECT OF PARALLEL TRANSLATIONAL MOTION ON THE REACTION DYNAMICS (1996) (41)
- Origin and relevance of the staggering in one-dimensional molecular metals. A density functional study of metallophthalocyanine model dimers (1992) (40)
- g- and a-tensor calculations in the zero-order approximation for relativistic effects of Ni complexes Ni(mnt)(2)(-) and Ni(CO)(3)H as model complexes for the active center of [NiFe]-hydrogenase (2001) (40)
- A Theoretical study of the interaction of ethylene with transition metal complexes (1972) (40)
- Mechanistic aspects of the reversible binding of SO2 on arylplatinum complexes: Experimental and ab initio studies (2001) (40)
- Aufbau derived from a unified treatment of occupation numbers in Hartree-Fock, Kohn-Sham, and natural orbital theories with the Karush-Kuhn-Tucker conditions for the inequality constraints n(i)<or=1 and n(i)>or=0. (2010) (40)
- A theoretical study of metal—ligand bond strengths (ML: L = OH, OCH3, SH, NH2, PH2, CH3, SiH3, CN and H) in the early transition metal systems Cl3ML (M = Ti, Zr and Hf) and late transition metal systems LCo(CO)4 (1988) (40)
- Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications. (2006) (40)
- Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation. (2004) (39)
- Structure and bonding of the noble gas - metal carbonyl complexes M(CO)5-Ng (M=Cr, Mo, W and Ng=Ar, Kr, Xe). (1997) (39)
- 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)
- Hydroxyl radical and hydroxide ion in liquid water: a comparative electron density functional theory study. (2005) (39)
- Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution. (2008) (39)
- Photophysics of octabutoxy phthalocyaninato-Ni(II) in toluene: ultrafast experiments and DFT/TDDFT studies. (2005) (39)
- Ligand Field Effects and the High Spin–High Reactivity Correlation in the H Abstraction by Non-Heme Iron(IV)–Oxo Complexes: A DFT Frontier Orbital Perspective (2015) (38)
- Hydrogen bonding in mimics of Watson-Crick base pairs involving C-H proton donor and F proton acceptor groups: a theoretical study. (2004) (38)
- Electron correlation effects on the shape of the Kohn–Sham molecular orbital (1997) (38)
- Response calculations with an independent particle system with an exact one-particle density matrix. (2010) (38)
- Dissociative chemisorption of H-2 on Pt(111): isotope effect and effects of the rotational distribution and energy dispersion (2004) (38)
- Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies. (2005) (38)
- Ab initio molecular dynamics simulation of the OH center dot radical in liquid water (2004) (38)
- On the nature of the first excited states of the uranyl ion (1984) (37)
- Improved description of chemical barriers with generalized gradient approximations (GGAs) and meta-GGAs (2004) (37)
- Cu(bipy)2+/TEMPO-catalyzed oxidation of alcohols: radical or nonradical mechanism? (2011) (37)
- All-electron Dirac-Fock-Slater SCF calculations for electronic and geometric structures of the Hg₂ and Hg₃ molecules. (1995) (37)
- Model Systems for Initial Stages of Oxidative-Addition Reactions. Theoretical Investigation of η1 and η2 Coordination of F2 and H2 to PtCl42- and Cr(CO)5 (1990) (36)
- Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory (2003) (36)
- LCAO X.alpha. calculation of the magnetic exchange interactions in a manganese MnIVMn3III cubane complex: relevance to the water oxidation center of photosystem II (1992) (36)
- Adiabatic approximation of time-dependent density matrix functional response theory. (2007) (35)
- Electronic structure of binuclear metal carbonyl complexes (1980) (35)
- Six-dimensional potential energy surface for H2 at Ru(0001). (2006) (35)
- DFT calculations on the electronic and geometrical structure of 18-crown-6 complexes with Ag+, Hg2+, Ag0, Hg+, Hg0, AgNO3, and HgX2 (X=Cl, Br, and I) (2002) (35)
- Theoretical study on the difference in the relative strengths of metal-hydrogen and metal-methyl bonds in complexes of early transition metals and complexes of middle to late transition metals (1988) (34)
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- Might BF and BNR2 Be Alternatives to CO? A Theoretical Quest for New Ligands in Organometallic Chemistry (1998) (34)
- Cluster studies of CO adsorption (1981) (34)
- The First Theoretical and Experimental Proof of Polythiocarbamatozinc(ii) Complexes, Catalysts for Sulfur Vulcanization (1998) (34)
- The influence of surface motion on the direct subsurface absorption of H2 on Pd(111) (1997) (34)
- Density Functional Study of the Photodissociation of Mn2(CO)10 (1996) (33)
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- Density Functional Study of Ground and Excited states of Mn₂(CO)₁₀. (1995) (31)
- Broken symmetry effects in the He(I) valence photoelectron spectrum of Se(CN)2 (1982) (31)
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- The .eta.1- and .eta.2-coordination in a (phosphaalkene)platinum(0) complex (1984) (29)
- Direct approximation of the long‐ and short‐range components of the exchange‐correlation Kohn‐Sham potential (1997) (29)
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- A Combined Spectroscopic, Photophysical and Theoretical (DFT) Study of the Electronically Excited Inorganometallic Complexes [Ru(E)(E′)(CO)2(iPr–DAB)] (ECl, Me, SnPh3, PbPh3; E′GePh3, SnR3, PbR3 (RMe, Ph); iPr–DAB=N,N'‐diisopropyl‐1,4‐diaza‐1,3‐butadiene): Evidence of an Exceptionally Long‐Lived 3σπ (1996) (28)
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- METAL-METAL BONDING IN FE2(CO)9 AND THE DOUBLE BONDS FE(CO)4 = FE2(CO)8 AND (MU -JCO) = FE2(CO)8 IN FE3(CO)12 AND FE2(CO)9. SIMILARITIES AND DIFFERENC ES IN THE INORGANIC/INORGANIC ISOLOBAL ANALOGUES X=Y (X, Y ARE CH2, FE(CO)4 , FE2(CO)8, C2H4, CO) (1991) (24)
- High temperature photoelectron spectroscopy: A study of U, UO, and UO2 (1988) (24)
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- Influence of the Copper Coordination Geometry on the DNA Cleavage Activity of Clip‐Phen Complexes Studied by DFT (2008) (22)
- Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn-Sham potential (2006) (22)
- Density functional approximations for orbital energies and total energies of molecules and solids. (2018) (22)
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- Porphyrin vs phthalocyanine metallomacrocycles based one-dimensional "molecular metals". Insights from density functional calculations (1993) (21)
- The sigma-pi* electronic transition of the complexes Ru(E)(E')(CO)2(iPr-DAB): a resonance Raman, electronic absorption, emission and density functional study (E=Me, SnPh3, Mn(CO)5, E'=M(CO)5; M=MN, Re; iPr-DAB = N,N'-diiosopropyl-1,4-diaza-1,3-butadiene). (1997) (21)
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- The d0, d1 and d2 Configuration in Known and Unknown Tetrathiometal Compounds MS4n- (M=Mo,Tc,Ru; W,Re,Os), A Quantum Chemical Study. (1999) (20)
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- Basis set effects on the electron density and spectroscopic properties of CO (1985) (20)
- Natural energy orbitals and the one-particle Green's function (1988) (20)
- Solving the Dirac equation, using the large component only, in a Dirac-type Slater orbital basis set (1995) (19)
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- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science (2022) (16)
- Multi‐step processes in gas‐phase reactions of halomethyl anions XCH2− (X = Cl,Br) with CH3X and NH3 (1992) (16)
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- On the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy (1996) (16)
- A new model for the agonistic binding site on the histamine H2-receptor: the catalytic triad in serine proteases as a model for the binding site of histamine H2-receptor agonists. (1994) (16)
- Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities. (2006) (16)
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- On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem (2019) (13)
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- Fermi Holes and Coulomb Holes (1996) (9)
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- Orbital interactions and charge redistribution in weak hydrogen bonds: Watson–Crick GC mimic involving C ? H proton donor and F proton acceptor groups (2006) (8)
- Theoretical Study of the Relativistic Effects on the Bonds between HfCl3 and H and between ThCl3 and H (1995) (8)
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- Portal Exchange and correlation energy in density functional theory . Comparison of accurate DFT quantities with traditional Hartree-Fock based ones and generalized gradient approximations for the molecules (1997) (0)
- Functionals and effective potentials (1996) (0)
- Special Issue - Electronic Structure Calculations for Understanding Surfaces and Molecules. In Honor of Notker Rosch - Preface (2005) (0)
- Transition path sampling of the catalyzed dissociation of hydrogen peroxide by iron(II) in water. (2003) (0)
- Reply to Comment on"Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arXiv2202.05532v1 (2022) (0)
- A study on the Si(111)3 × 3Ag system: I. Role of the substrate (1994) (0)
- SYNTHESIS AND STRUCTURE OF ARYL-SUBSTITUTED PHOSPHAALKENES (1984) (0)
- Charge Effects on the Reactivity of Polycationic Compound I and Compound II Mimics: a DFT Analysis (2016) (0)
- High Temperature Photoelectron Spectroscopy: A Study of U, UO, and UO2. (1989) (0)
- The Optical Properties of meso-tetraphenylporphine Diacids: Role of the Counterions and of the Molecular Distortions in the Series H4TPP(X)2 (X = Cl, Br, I) (2002) (0)
- Combining linear scaling and parallelization techniques in the Amsterdam Density Functional program. (2001) (0)
- Theme 3: theoretical chemistry (2003) (0)
- VU Research Portal The distributed ASCI supercomputer project (2002) (0)
- A COMBINATED SPECTROSCOPIC, PHOTOPHYSICAL AND THEORETICAL (DFT) STUDY OF THE ELECTRONICALLY EXCITED INORGANOMETALLIC COMPLEXES RU(E)(E')(CO)2(IPR-DAB) (E = CL, ME, SNPH3, PBPH3; E' = GEPH3, SNR3, PBR3 (R = ME, PH); IPR-DAB = N,N'-DIISOPROPYL-1,4-DIAZA-1,3-BUTADIENE) : EVIDENCE OF AN EXCEPTIONALLY LO (1996) (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)
- The short N [bond] F bond in N(2)F(+) and how Pauli repulsion influences bond lengths. Theoretical study of N(2)X(+), NF(3)X(+), and NH(3)X(+) (X [double bond] F, H). (2002) (0)
- Electron correlation and the structure of the exchange-correlation potential and the exchange-correlation density in density functional theory (1996) (0)
- H 2 O photodissociation dynamics based on potential energy surfaces from density functional calculations (1995) (0)
- A review of "Conceptual Trends in Quantum Chemistry. (1995) (0)
- IRON-IRON Π-BONDING IN FE2(CO)6S2? (1984) (0)
- Conceptual Trends in Quantum Chemistry E.S. Kryachko and J.L. Calais, eds. Kluwer, Dordrecht, 1994 264 pp., Dfl. 165.00 / US$ 99.50 / £66.00 ISBN 0‐7923‐2621‐0 (2010) (0)
- Clusters studies of CO adsorption : I. CO on small Li clusters (1981) (0)
- Orbitals and orbital energies in DFT and TDDFT (2016) (0)
- Contents list. (2017) (0)
- Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density (2018) (0)
- Coordinative Behaviour of the SNCN Ligand. Experimental and Density Functional Study of the Spectroscopic Properties of the Cr(CO)5CNCN Complexes (1997) (0)
- The d0, d1 and d2 Configurations in Known and Unknown Tetrathiometal Compounds MS4n- (M: Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study. (2010) (0)
- The s-?* Electronic Transition of the Di en Trinuclear Complexes Ru(E)(E')(CO)2(iPr-DAB): a Resonance Raman, electronic Absorption, Emission and Density Functional study (E=Me, SnPh3, M(CO)5, E'=M(CO)5; M=Mn,Re; iPr-DAB=N,N'-Diisopropyl-1,4-diaza-1,3-but) (1997) (0)
- A Modern Approach To Quantum Mechanics Books File (2021) (0)
- A DFT/TDDFT Interpretation of the Ground and Excited States of Mellotetrapyrroles (2002) (0)
- Theory and modelling of catalytic events (2003) (0)
- Quantum Theory of Dissociative Chemisorption on Metal (2001) (0)
- Spin Coupling in Transition Metal Clusters (1991) (0)
- UvA-DARE ( Digital Academic Repository ) Density Functional Study of the Photodissociation of Mn 2 ( CO ) 10 (1997) (0)
- MOLECULAR CLUSTER CALCULATIONS OF CO CHEMISORPTION ON A Ni(100) SURFACE. (1977) (0)
- Line broadenings within the alkali metal hyperfine multiplets of ion pairs and triple ions. A theoretical approach (1979) (0)
- Polyoxometalates with Internal Cavities: Redox Activity, Basicity, and Cation Encapsulation in [Mn+P5W30O110](15-n)- Preyssler Complexes, with M: Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+. (2007) (0)
- Kohn-Sham analogues of Koopmans theorem and the occupied-orbital-dependent Hartree-Fock exchange potential. (2002) (0)
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