| 1 | The Amsterdam Modeling Suite | 2.8 | 117 | Citations (PDF) |
| 2 | Dispersion Energies with the i-DMFT Method | 5.1 | 2 | Citations (PDF) |
| 3 | Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy | 8.2 | 43 | Citations (PDF) |
| 4 | Secondary Kinetic Peak in the Kohn–Sham Potential and Its Connection to the Response Step | 5.1 | 4 | Citations (PDF) |
| 5 | On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem | 2.2 | 25 | Citations (PDF) |
| 6 | The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential | 5.1 | 41 | Citations (PDF) |
| 7 | Origin of the Enhanced Binding Capability toward Axial Nitrogen Bases of Ni(II) Porphyrins Bearing Electron-Withdrawing Substituents: An Electronic Structure and Bond Energy Analysis | 4.6 | 9 | Citations (PDF) |
| 8 | A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions | 2.8 | 21 | Citations (PDF) |
| 9 | Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density | 1.6 | 20 | Citations (PDF) |
| 10 | Density functional approximations for orbital energies and total energies of molecules and solids | 2.8 | 43 | Citations (PDF) |
| 11 | Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory | 2.8 | 14 | Citations (PDF) |
| 12 | Catalytic Oxidation of Water with High-Spin Iron(IV)–Oxo Species: Role of the Water Solvent | 12.4 | 50 | Citations (PDF) |
| 13 | On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies | 2.8 | 66 | Citations (PDF) |
| 14 | Time-dependent Dyson orbital theory | 2.7 | 4 | Citations (PDF) |
| 15 | Asymptotic behaviour of the electron density and the Kohn–Sham potential in case of a Kohn–Sham HOMO nodal plane | 2.2 | 27 | Citations (PDF) |
| 16 | Charge Effects on the Reactivity of Oxoiron(IV) Porphyrin Species: A DFT Analysis of Methane Hydroxylation by Polycationic Compound I and Compound II Mimics | 12.4 | 34 | Citations (PDF) |
| 17 | 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 | 12.4 | 51 | Citations (PDF) |
| 18 | Light-induced water splitting by titanium-tetrahydroxide: a computational study | 2.7 | 16 | Citations (PDF) |
| 19 | Real-space representation of electron correlation in π-conjugated systems | 2.8 | 3 | Citations (PDF) |
| 20 | The one-electron description of excited states: Natural excitation orbitals of density matrix theory and Kohn–Sham orbitals of density functional theory as ideal orbitals | 2.7 | 9 | Citations (PDF) |
| 21 | The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate | 2.8 | 34 | Citations (PDF) |
| 22 | Response calculations based on an independent particle system with the exact one-particle density matrix: Polarizabilities | 2.8 | 7 | Citations (PDF) |
| 23 | Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst | 2.7 | 10 | Citations (PDF) |
| 24 | Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems | 2.8 | 16 | Citations (PDF) |
| 25 | Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified? | 5.1 | 188 | Citations (PDF) |
| 26 | The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6′-Dibromo-[1,1′-binaphthalene]-2,2′-diol in Dimethyl Sulfoxide | 2.5 | 25 | Citations (PDF) |
| 27 | Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations | 5.1 | 235 | Citations (PDF) |
| 28 | Assessment of density functional methods for reaction energetics: Iridium‐catalyzed water oxidation as case study | 4.8 | 29 | Citations (PDF) |
| 29 | A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: The issue of zero natural orbital occupation numbers | 2.8 | 17 | Citations (PDF) |
| 30 | A Frontier Orbital Study with ab Initio Molecular Dynamics of the Effects of Solvation on Chemical Reactivity: Solvent-Induced Orbital Control in FeO-Activated Hydroxylation Reactions | 15.0 | 46 | Citations (PDF) |
| 31 | Oscillator strengths of electronic excitations with response theory using phase including natural orbital functionals | 2.8 | 19 | Citations (PDF) |
| 32 | Response calculations based on an independent particle system with the exact one-particle density matrix: Excitation energies | 2.8 | 35 | Citations (PDF) |
| 33 | Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent FeIVO(H2O)52+ | 4.6 | 25 | Citations (PDF) |
| 34 | Understanding Solvent Effects in Vibrational Circular Dichroism Spectra: [1,1′-Binaphthalene]-2,2′-diol in Dichloromethane, Acetonitrile, and Dimethyl Sulfoxide Solvents | 2.5 | 62 | Citations (PDF) |
| 35 | On the formulation of a density matrix functional for Van der Waals interaction of like- and opposite-spin electrons in the helium dimer | 2.8 | 9 | Citations (PDF) |
| 36 | On the Equivalence of Conformational and Enantiomeric Changes of Atomic Configuration for Vibrational Circular Dichroism Signs | 2.5 | 13 | Citations (PDF) |
| 37 | An abiotic analogue of the diiron(iv)oxo “diamond core” of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(ii)/EDTA solutions: thermodynamics and electronic structure | 2.7 | 15 | Citations (PDF) |
| 38 | On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors | 2.7 | 24 | Citations (PDF) |
| 39 | Electron pair density in the lowest 1$\Sigma _u^+$Σu+ and 1$\Sigma _g^+$Σg+ states of H2 | 2.8 | 6 | Citations (PDF) |
| 40 | Cu(bipy)2+/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism? | 4.6 | 46 | Citations (PDF) |
| 41 | Diffractive and reactive scattering of H2 from Ru(0001): experimental and theoretical study | 2.7 | 32 | Citations (PDF) |
| 42 | Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range | 4.8 | 57 | Citations (PDF) |
| 43 | Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra | 2.7 | 28 | Citations (PDF) |
| 44 | The adiabatic approximation in time-dependent density matrix functional theory: Response properties from dynamics of phase-including natural orbitals | 2.8 | 31 | Citations (PDF) |
| 45 | Counterintuitive Coulomb hole around the bond midplane | 2.8 | 8 | Citations (PDF) |
| 46 | 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 ni≤1 and ni≥ | 2.8 | 45 | Citations (PDF) |
| 47 | Response Calculations with an Independent Particle System with an Exact One-Particle Density Matrix | 8.2 | 42 | Citations (PDF) |
| 48 | A new analytical potential energy surface for the adsorption system CO/Cu(100) | 2.8 | 33 | Citations (PDF) |
| 49 | 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 | 4.6 | 57 | Citations (PDF) |
| 50 | Generation of Ferryl Species through Dioxygen Activation in Iron/EDTA Systems: A Computational Study | 4.6 | 37 | Citations (PDF) |
| 51 | A VCD robust mode analysis of induced chirality: The case of pulegone in chloroform | 3.2 | 68 | Citations (PDF) |
| 52 | Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation | 1.9 | 18 | Citations (PDF) |
| 53 | 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)p2+, M = V−Cu | 4.6 | 74 | Citations (PDF) |
| 54 | O2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species | 2.5 | 39 | Citations (PDF) |
| 55 | Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems | 2.8 | 56 | Citations (PDF) |
| 56 | 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 | 4.6 | 91 | Citations (PDF) |
| 57 | The analog of Koopmans’ theorem for virtual Kohn–Sham orbital energies | 1.7 | 33 | Citations (PDF) |
| 58 | 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 | 2.7 | 45 | Citations (PDF) |
| 59 | Robust normal modes in vibrational circular dichroism spectra | 2.7 | 87 | Citations (PDF) |
| 60 | Suitability of III-V[XH4][YH4]materials for hydrogen storage: A density functional study | 3.4 | 6 | Citations (PDF) |
| 61 | Enhancement of IR and VCD intensities due to charge transfer | 2.7 | 61 | Citations (PDF) |
| 62 | Influence of the Copper Coordination Geometry on the DNA Cleavage Activity of Clip‐Phen Complexes Studied by DFT | 1.8 | 24 | Citations (PDF) |
| 63 | The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2+ | 1.8 | 68 | Citations (PDF) |
| 64 | Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation | 2.7 | 48 | Citations (PDF) |
| 65 | Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA | 1.6 | 10 | Citations (PDF) |
| 66 | Addition of titanium as a potential catalyst for a high-capacity hydrogen storage medium (abstract only) | 2.3 | 1 | Citations (PDF) |
| 67 | Oxidation of Methanol by FeO2+ in Water: DFT Calculations in the Gas Phase and Ab Initio MD Simulations in Water Solution | 2.5 | 51 | Citations (PDF) |
| 68 | Effects of Complex Formation on Vibrational Circular Dichroism Spectra | 2.5 | 80 | Citations (PDF) |
| 69 | A density matrix functional with occupation number driven treatment of dynamical and nondynamical correlation | 2.8 | 109 | Citations (PDF) |
| 70 | Six-dimensional quantum dynamics of H2 dissociative adsorption on the Pt(211) stepped surface | 2.8 | 29 | Citations (PDF) |
| 71 | Charge Transfer, Double and Bond-Breaking Excitations with Time-Dependent Density Matrix Functional Theory | 8.2 | 77 | Citations (PDF) |
| 72 | Electronic spectrum of UO22+ and [UO2Cl4]2− calculated with time-dependent density functional theory | 2.8 | 76 | Citations (PDF) |
| 73 | Time-dependent density-matrix-functional theory | 2.7 | 90 | Citations (PDF) |
| 74 | 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+ | 15.0 | 177 | Citations (PDF) |
| 75 | Oxidative properties of FeO2+: electronic structure and solvation effects | 2.7 | 65 | Citations (PDF) |
| 76 | Adiabatic approximation of time-dependent density matrix functional response theory | 2.8 | 43 | Citations (PDF) |
| 77 | A Square-Planar Nickel(II) Monoradical Complex with a Bis(salicylidene)diamine Ligand | 1.8 | 47 | Citations (PDF) |
| 78 | The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation | 1.8 | 110 | Citations (PDF) |
| 79 | A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes | 1.3 | 94 | Citations (PDF) |
| 80 | First Hyperpolarizability of a Sesquifulvalene Transition Metal Complex by Time-Dependent Density-Functional Theory | 2.5 | 27 | Citations (PDF) |
| 81 | Six-dimensional potential energy surface for H2at Ru(0001) | 2.7 | 40 | Citations (PDF) |
| 82 | Synergism of Porphyrin-Core Saddling and Twisting ofmeso-Aryl Substituents | 2.5 | 86 | Citations (PDF) |
| 83 | Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism | 2.5 | 53 | Citations (PDF) |
| 84 | Role of the Fermi Surface in Adsorbate−Metal Interactions: An Energy Decomposition Analysis | 2.7 | 18 | Citations (PDF) |
| 85 | 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 | 2.7 | 46 | Citations (PDF) |
| 86 | Calculation of pressure in case of periodic boundary conditions | 2.7 | 64 | Citations (PDF) |
| 87 | Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory | 2.7 | 17 | Citations (PDF) |
| 88 | Precision of total energy and orbital energies with the expansion method for the optimized effective Kohn–Sham potential | 1.2 | 22 | Citations (PDF) |
| 89 | A simple natural orbital mechanism of “pure” van der Waals interaction in the lowest excited triplet state of the hydrogen molecule | 2.8 | 25 | Citations (PDF) |
| 90 | Coupled-perturbed density-matrix functional theory equations. Application to static polarizabilities | 2.8 | 19 | Citations (PDF) |
| 91 | Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory | 2.8 | 132 | Citations (PDF) |
| 92 | Spin–orbit relativistic time dependent density functional theory calculations for the description of core electron excitations: TiCl4 case study | 2.7 | 66 | Citations (PDF) |
| 93 | Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals | 2.8 | 60 | Citations (PDF) |
| 94 | An improved density matrix functional by physically motivated repulsive corrections | 2.8 | 191 | Citations (PDF) |
| 95 | Rotational effects in the dissociative adsorption of H2 on the Pt(211) stepped surface | 2.8 | 22 | Citations (PDF) |
| 96 | Importance of vibronic effects on the circular dichroism spectrum of dimethyloxirane | 2.8 | 55 | Citations (PDF) |
| 97 | Mechanisms of H2 dissociative adsorption on the Pt(211) stepped surface | 2.8 | 66 | Citations (PDF) |
| 98 | The merits of the frozen-density embedding scheme to model solvatochromic shifts | 2.8 | 215 | Citations (PDF) |
| 99 | The uranyl ion revisited: the electric field gradient at U as a probe of environmental effects | 2.2 | 18 | Citations (PDF) |
| 100 | Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001) | 2.8 | 63 | Citations (PDF) |
| 101 | Combined Theoretical and Experimental Deep-UV Resonance Raman Studies of Substituted Pyrenes | 2.5 | 61 | Citations (PDF) |
| 102 | Hydroxyl Radical and Hydroxide Ion in Liquid Water: A Comparative Electron Density Functional Theory Study | 2.7 | 54 | Citations (PDF) |
| 103 | An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151 | 2.5 | 134 | Citations (PDF) |
| 104 | Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations | 2.5 | 66 | Citations (PDF) |
| 105 | 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 | 2.8 | 260 | Citations (PDF) |
| 106 | Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding | 2.8 | 68 | Citations (PDF) |
| 107 | Structural, Optical, and Photophysical Properties of Nickel(II) Alkylthioporphyrins: Insights from Experimental and DFT/TDDFT Studies | 4.6 | 53 | Citations (PDF) |
| 108 | Photophysics of Octabutoxy Phthalocyaninato-Ni(II) in Toluene: Ultrafast Experiments and DFT/TDDFT Studies | 2.5 | 57 | Citations (PDF) |
| 109 | Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2 | 2.8 | 85 | Citations (PDF) |
| 110 | Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations | 2.8 | 333 | Citations (PDF) |
| 111 | Reactive scattering of H[sub 2] from Cu(100): Six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface | 2.8 | 27 | Citations (PDF) |
| 112 | Adsorption and diffusion on a stepped surface: Atomic hydrogen on Pt(211) | 2.8 | 66 | Citations (PDF) |
| 113 | The spin-unrestricted molecular Kohn–Sham solution and the analogue of Koopmans’s theorem for open-shell molecules | 2.8 | 91 | Citations (PDF) |
| 114 | Improving numerical integration through basis set expansion | 1.3 | 4 | Citations (PDF) |
| 115 | Strongly Nucleophilic RhI Centre in Square-Planar Complexes with Terdentate (κ3) 2,2′:6′,2′′-Terpyridine Ligands: Crystallographic, Electrochemical and Density Functional Theoretical Studies | 1.8 | 22 | Citations (PDF) |
| 116 | Hydrogen Bonding in Mimics of Watson–Crick Base Pairs Involving CH Proton Donor and F Proton Acceptor Groups: A Theoretical Study | 1.9 | 44 | Citations (PDF) |
| 117 | Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis | 4.8 | 1,145 | Citations (PDF) |
| 118 | Even-tempered slater-type orbitals revisited: From hydrogen to krypton | 4.8 | 244 | Citations (PDF) |
| 119 | How molecular trapping enhances the reactivity of rough surfaces | 1.7 | 25 | Citations (PDF) |
| 120 | Dissociative chemisorption of H2 on Pt(111): isotope effect and effects of the rotational distribution and energy dispersion | 1.7 | 42 | Citations (PDF) |
| 121 | Ab initio molecular dynamics simulation of the OH radical in liquid water | 2.7 | 52 | Citations (PDF) |
| 122 | The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen) | 2.7 | 49 | Citations (PDF) |
| 123 | Improved Description of Chemical Barriers with Generalized Gradient Approximations (GGAs) and Meta-GGAs | 2.5 | 48 | Citations (PDF) |
| 124 | Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation | 2.8 | 60 | Citations (PDF) |
| 125 | Exchange kernel of density functional response theory from the common energy denominator approximation (CEDA) for the Kohn–Sham Green's function | 3.0 | 4 | Citations (PDF) |
| 126 | Methane-to-Methanol Oxidation by the Hydrated Iron(IV) Oxo Species in Aqueous Solution: A Combined DFT and Car−Parrinello Molecular Dynamics Study | 15.0 | 109 | Citations (PDF) |
| 127 | The rotation barrier in ethane | 0.0 | 4 | Citations (PDF) |
| 128 | CO on Pt(111): A puzzle revisited | 2.8 | 113 | Citations (PDF) |
| 129 | Optimized Slater-type basis sets for the elements 1-118 | 4.8 | 2,845 | Citations (PDF) |
| 130 | STO and GTO field-induced polarization functions for H to Kr | 4.8 | 22 | Citations (PDF) |
| 131 | The Case for Steric Repulsion Causing the Staggered Conformation of Ethane | 1.4 | 75 | Citations (PDF) |
| 132 | O2 Evolution in the Fenton Reaction | 3.4 | 85 | Citations (PDF) |
| 133 | The Case for Steric Repulsion Causing the Staggered Conformation of Ethane | 14.4 | 231 | Citations (PDF) |
| 134 | Fenton-like Chemistry in Water: Oxidation Catalysis by Fe(III) and H2O2 | 2.5 | 209 | Citations (PDF) |
| 135 | Photodissociation of the Phosphine-Substituted Transition Metal Carbonyl Complexes Cr(CO)5L and Fe(CO)4L: A Theoretical Study | 15.0 | 40 | Citations (PDF) |
| 136 | Effects of Porphyrin Core Saddling,meso-Phenyl Twisting, and Counterions on the Optical Properties ofmeso-Tetraphenylporphyrin Diacids: The [H4TPP](X)2(X = F, Cl, Br, I) Series as a Case Study | 2.5 | 141 | Citations (PDF) |
| 137 | Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn–Sham density functional theory | 2.8 | 49 | Citations (PDF) |
| 138 | Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111): Six-dimensional quantum dynamics compared with experiment | 2.8 | 30 | Citations (PDF) |
| 139 | Diffusion and vibration of CO molecules adsorbed on a Cu(100) surface: A periodic density functional theory study | 2.8 | 30 | Citations (PDF) |
| 140 | Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials | 2.8 | 126 | Citations (PDF) |
| 141 | Reactive and diffractive scattering of H2 from Pt(111) studied using a six-dimensional wave packet method | 2.8 | 112 | Citations (PDF) |
| 142 | Dissociative and diffractive scattering of H2 from Pt(111): A four-dimensional quantum dynamics study | 2.8 | 29 | Citations (PDF) |
| 143 | Signatures of site-specific reaction of H2 on Cu(100) | 2.8 | 35 | Citations (PDF) |
| 144 | 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 | 2.8 | 119 | Citations (PDF) |
| 145 | Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains | 2.8 | 92 | Citations (PDF) |
| 146 | Response Properties of Furan Homologues by Time-Dependent Density Functional Theory | 2.5 | 11 | Citations (PDF) |
| 147 | Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases | 3.4 | 52 | Citations (PDF) |
| 148 | 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 | 15.0 | 55 | Citations (PDF) |
| 149 | The Short N−F Bond in N2F+and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, NF3X+, and NH3X+(X = F, H) | 15.0 | 54 | Citations (PDF) |
| 150 | Quantum Theory of Dissociative Chemisorption on Metal Surfaces | 17.0 | 173 | Citations (PDF) |
| 151 | Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules | 2.8 | 192 | Citations (PDF) |
| 152 | Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules | 2.8 | 426 | Citations (PDF) |
| 153 | A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution | 2.7 | 90 | Citations (PDF) |
| 154 | Reaction Path Sampling of the Reaction between Iron(II) and Hydrogen Peroxide in Aqueous Solution | 2.5 | 70 | Citations (PDF) |
| 155 | The analog of Koopmans’ theorem in spin-density functional theory | 2.8 | 105 | Citations (PDF) |
| 156 | An approximate exchange-correlation hole density as a functional of the natural orbitals | 2.2 | 264 | Citations (PDF) |
| 157 | Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials | 2.8 | 511 | Citations (PDF) |
| 158 | Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H2+Pt(111) and H2+Cu(100) | 2.8 | 142 | Citations (PDF) |
| 159 | Nucleophilic or Electrophilic Phosphinidene Complexes MLnPH; What Makes the Difference? | 15.0 | 122 | Citations (PDF) |
| 160 | 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) | 1.2 | 44 | Citations (PDF) |
| 161 | A least squares multicenter approach to continuum wave functions | 2.2 | 3 | Citations (PDF) |
| 162 | A DFT/TDDFT interpretation of the ground and excited states of porphyrin and porphyrazine complexes | 23.1 | 310 | Citations (PDF) |
| 163 | Variational density matrix functional calculations for the corrected Hartree and corrected Hartree–Fock functionals | 2.7 | 61 | Citations (PDF) |
| 164 | Exact Exchange-Correlation Treatment of DissociatedH2in Density Functional Theory | 8.2 | 126 | Citations (PDF) |
| 165 | Solvation Effects on the SN2 Reaction between CH3Cl and Cl-in Water | 2.5 | 95 | Citations (PDF) |
| 166 | Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region | 2.8 | 361 | Citations (PDF) |
| 167 | Ground and Excited States of Zinc Phthalocyanine Studied by Density Functional Methods | 2.5 | 138 | Citations (PDF) |
| 168 | The Optical Spectra of NiP, NiPz, NiTBP, and NiPc: Electronic Effects ofMeso-tetraaza Substitution and Tetrabenzo Annulation | 2.5 | 128 | Citations (PDF) |
| 169 | Vibrational de-excitation of v=1 H2 during collisions with a Cu(100) surface | 2.8 | 10 | Citations (PDF) |
| 170 | Relativistic DFT Calculations of the Paramagnetic Intermediates of [NiFe] Hydrogenase. Implications for the Enzymatic Mechanism | 15.0 | 111 | Citations (PDF) |
| 171 | The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+ | 2.5 | 86 | Citations (PDF) |
| 172 | Mechanistic Aspects of the Reversible Binding of SO2on Arylplatinum Complexes: Experimental and ab Initio Studies | 4.6 | 51 | Citations (PDF) |
| 173 | g- andA-Tensor Calculations in the Zero-Order Approximation for Relativistic Effects of Ni Complexes and Ni(CO)3H as Model Complexes for the Active Center of [NiFe]-Hydrogenase | 2.5 | 67 | Citations (PDF) |
| 174 | Chemistry with ADF | 4.8 | 9,975 | Citations (PDF) |
| 175 | DFT Study of the Active Intermediate in the Fenton Reaction | 3.4 | 140 | Citations (PDF) |
| 176 | Erratum to “Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection [Chem. Phys. Lett. 328 (2000) 317]” | 2.7 | 3 | Citations (PDF) |
| 177 | Six-dimensional quantum dynamics of scattering of (v=0, j=0) H2 from Pt(111): comparison to experiment and to classical dynamics results | 2.7 | 64 | Citations (PDF) |
| 178 | Influence of the exchange-correlation potential in density-functional calculations on polarizabilities and absorption spectra of alkali-metal clusters | 2.7 | 44 | Citations (PDF) |
| 179 | Rovibrationally inelastic scattering of (v=1, j=1) H[sub 2] from Cu(100): Experiment and theory | 2.8 | 60 | Citations (PDF) |
| 180 | Orbital structure of the Kohn-Sham exchange potential and exchange kernel and the field-counteracting potential for molecules in an electric field | 2.7 | 157 | Citations (PDF) |
| 181 | Transient CO adsorption and the catalytic properties of surfaces | 3.4 | 24 | Citations (PDF) |
| 182 | An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds | 2.8 | 82 | Citations (PDF) |
| 183 | Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory | 4.8 | 70 | Citations (PDF) |
| 184 | Molecular knife throwing: aiming for dissociation at specific surface sites through state-selection | 2.7 | 31 | Citations (PDF) |
| 185 | Density functional calculations of nuclear quadrupole coupling constants in the zero-order regular approximation for relativistic effects | 2.8 | 132 | Citations (PDF) |
| 186 | Origin of the field-counteracting term of the Kohn-Sham exchange-correlation potential of molecular chains in an electric field | 2.7 | 36 | Citations (PDF) |
| 187 | The effect of corrugation on the quantum dynamics of dissociative and diffractive scattering of H2 from Pt(111) | 2.8 | 33 | Citations (PDF) |
| 188 | Relativistic calculations to assess the ability of the generalized gradient approximation to reproduce trends in cohesive properties of solids | 3.4 | 75 | Citations (PDF) |
| 189 | Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials | 2.8 | 724 | Citations (PDF) |
| 190 | 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 | 2.5 | 74 | Citations (PDF) |
| 191 | Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† | 2.5 | 522 | Citations (PDF) |
| 192 | Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory | 2.8 | 90 | Citations (PDF) |
| 193 | Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment | 15.0 | 451 | Citations (PDF) |
| 194 | Insertion of isonitrile into the Mo–C bond of [MoCp2(CH3)(CNH)]+: a density functional study | 2.4 | 3 | Citations (PDF) |
| 195 | Quantum dynamics of the dissociation of H2 on Cu(100): Dependence of the site-reactivity on initial rovibrational state | 3.0 | 35 | Citations (PDF) |
| 196 | Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation | 2.5 | 77 | Citations (PDF) |
| 197 | Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A Qualitative Rule To Predict Success or Failure of GGAs | 2.5 | 153 | Citations (PDF) |
| 198 | Rotational effects in six-dimensional quantum dynamics for reaction of H2 on Cu(100) | 2.8 | 53 | Citations (PDF) |
| 199 | Atomic and molecular hydrogen interacting with Pt(111) | 2.8 | 201 | Citations (PDF) |
| 200 | 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 | 2.8 | 79 | Citations (PDF) |
| 201 | Time-dependent density functional calculations on the electronic absorption spectrum of free base porphin | 2.8 | 169 | Citations (PDF) |
| 202 | Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains | 8.2 | 354 | Citations (PDF) |
| 203 | Rotational Effects on Vibrational Excitation ofH2on Cu(100) | 8.2 | 34 | Citations (PDF) |
| 204 | Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials | 2.7 | 430 | Citations (PDF) |
| 205 | Implementation of time-dependent density functional response equations | 7.5 | 666 | Citations (PDF) |
| 206 | Geometry optimizations in the zero order regular approximation for relativistic effects | 2.8 | 2,414 | Citations (PDF) |
| 207 | M8(μ8-E′)(μ4-E)6L8 Species Centered and Hexacapped by Main-Group Atoms | 1.8 | 8 | Citations (PDF) |
| 208 | The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance | 3.4 | 357 | Citations (PDF) |
| 209 | Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10 | 2.5 | 202 | Citations (PDF) |
| 210 | The Mechanism of Zinc(II)-Dithiocarbamate-Accelerated Vulcanization Uncovered; Theoretical and Experimental Evidence | 15.0 | 185 | Citations (PDF) |
| 211 | Electronic Spectra of M(CO)6(M = Cr, Mo, W) Revisited by a Relativistic TDDFT Approach | 15.0 | 344 | Citations (PDF) |
| 212 | Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance | 2.8 | 513 | Citations (PDF) |
| 213 | Oxygen adsorption on Ag(110): density functional theory band structure calculations and dynamical simulations | 1.7 | 18 | Citations (PDF) |
| 214 | Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods | 2.5 | 242 | Citations (PDF) |
| 215 | The d0, d1and d2Configurations in Known and Unknown Tetrathiometal Compounds MS4n-(M = Mo, Tc, Ru; W, Re, Os). A Quantum Chemical Study | 4.6 | 23 | Citations (PDF) |
| 216 | Density Functional Study of Magnetic Coupling Parameters: F and H Hyperfine Splitting Constants for the Prototype Inorganic (d1) and Organic (p1) Radicals TiF3and CH3 | 2.5 | 20 | Citations (PDF) |
| 217 | 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 | 23.1 | 73 | Citations (PDF) |
| 218 | 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 | 3.4 | 174 | Citations (PDF) |
| 219 | The First Theoretical and Experimental Proof of Polythiocarbamatozinc(II) Complexes, Catalysts for Sulfur Vulcanization | 3.4 | 42 | Citations (PDF) |
| 220 | One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH 2 and C 2 | 1.3 | 136 | Citations (PDF) |
| 221 | Towards an order- N DFT method | 1.3 | 1,358 | Citations (PDF) |
| 222 | Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains | 2.8 | 478 | Citations (PDF) |
| 223 | Might BF and BNR2 be alternatives to CO? A theoretical quest for new ligands in organometallic chemistry | 2.4 | 63 | Citations (PDF) |
| 224 | Six-dimensional quantum dynamics of dissociation of rotationally excited H2 on Cu(100) | 3.0 | 25 | Citations (PDF) |
| 225 | Metal-to-Ligand Charge Transfer Photochemistry: Homolysis of the Mn−Cl Bond in themer-Mn(Cl)(CO)3(α-diimine) Complex and Its Absence in thefac-Isomer | 4.6 | 23 | Citations (PDF) |
| 226 | Phosphinidene Complexes M(CO)5−PR: A Density Functional Study on Structures and Electronic States | 2.9 | 46 | Citations (PDF) |
| 227 | Structural Properties of M(dmit)2-Based (M = Ni, Pd, Pt; dmit2-= 2-Thioxo-1,3-dithiole-4,5-dithiolato) Molecular Metals. Insights from Density Functional Calculations | 4.6 | 37 | Citations (PDF) |
| 228 | Density-functional-theory response-property calculations with accurate exchange-correlation potentials | 2.7 | 257 | Citations (PDF) |
| 229 | Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory | 2.8 | 209 | Citations (PDF) |
| 230 | Kohn-Sham potentials and exchange and correlation energy densities from one- and two-electron density matrices forLi2,N2,andF2 | 2.7 | 60 | Citations (PDF) |
| 231 | Effect of Pauli repulsion on the molecular exchange-correlation Kohn-Sham potential: A comparative calculation ofNe2andN2 | 2.7 | 21 | Citations (PDF) |
| 232 | Dissociative adsorption of H2 on Cu(100): Fixed-site calculations for impact at hollow and top sites | 2.8 | 24 | Citations (PDF) |
| 233 | The influence of molecular rotation on the direct subsurface absorption of H2 on Pd(111) | 2.8 | 12 | Citations (PDF) |
| 234 | Accurate density functional calculations on frequency-dependent hyperpolarizabilities of small molecules | 2.8 | 168 | Citations (PDF) |
| 235 | Relativistic calculations on the adsorption of CO on the (111) surfaces of Ni, Pd, and Pt within the zeroth-order regular approximation | 3.4 | 180 | Citations (PDF) |
| 236 | Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Cu(100) | 2.8 | 81 | Citations (PDF) |
| 237 | The influence of surface motion on the direct subsurface absorption of H2 on Pd(111) | 2.8 | 40 | Citations (PDF) |
| 238 | Time-dependent Density Functional Results for the Dynamic Hyperpolarizability ofC60 | 8.2 | 188 | Citations (PDF) |
| 239 | Six-Dimensional Quantum Dynamics of Dissociative Chemisorption of (v=0,j=0)H2on Cu(100) | 8.2 | 127 | Citations (PDF) |
| 240 | Dissociative adsorption of H2 on Cu(100): A four-dimensional study of the effect of rotational motion on the reaction dynamics | 2.8 | 23 | Citations (PDF) |
| 241 | Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new two-dimensional potential energy surface | 2.8 | 44 | Citations (PDF) |
| 242 | Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules | 2.8 | 108 | Citations (PDF) |
| 243 | Coordinative Behavior of the CNCN Ligand. Experimental and Density Functional Study of Spectroscopic Properties and Bonding in the Cr(CO)5CNCN Complex | 2.9 | 10 | Citations (PDF) |
| 244 | σ−π* Electronic Transition of the Di- and Trinuclear Complexes Ru(E)(E‘)(CO)2(iPr-DAB): 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-butadiene) | 2.9 | 30 | Citations (PDF) |
| 245 | Cr−CO Photodissociation in Cr(CO)6: Reassessment of the Role of Ligand-Field Excited States in the Photochemical Dissociation of Metal−Ligand Bonds | 15.0 | 94 | Citations (PDF) |
| 246 | Density Functional Study of the Primary Photoprocesses of Manganese Pentacarbonyl Chloride (MnCl(CO)5) | 4.6 | 31 | Citations (PDF) |
| 247 | Structure and Bonding of the Noble Gas−Metal Carbonyl Complexes M(CO)5−Ng (M = Cr, Mo, W and Ng = Ar, Kr, Xe) | 2.9 | 51 | Citations (PDF) |
| 248 | Dissociation Energies, Vibrational Frequencies, and13C 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 | 4.6 | 102 | Citations (PDF) |
| 249 | Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2 | 2.8 | 203 | Citations (PDF) |
| 250 | Electron correlation effects on the shape of the Kohn-Sham molecular orbital | 1.3 | 43 | Citations (PDF) |
| 251 | Kohn-Sham potentials corresponding to Slater and Gaussian basis set densities | 1.3 | 79 | Citations (PDF) |
| 252 | Atomic reference energies for density functional calculations | 2.7 | 164 | Citations (PDF) |
| 253 | 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 | 3.1 | 129 | Citations (PDF) |
| 254 | Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior | 2.8 | 193 | Citations (PDF) |
| 255 | Density Functional Study of the Photodissociation of Mn2(CO)10 | 4.6 | 64 | Citations (PDF) |
| 256 | Bonding Properties of a Novel Inorganometallic Complex, Ru(SnPh3)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 | 4.6 | 67 | Citations (PDF) |
| 257 | Electronic Structure, Heisenberg Coupling Constants, and Metal−Metal Bond in Dimeric Iron(II) Organometallics with the Metal Centers at Variable Distances: A Density Functional Approach | 4.6 | 15 | Citations (PDF) |
| 258 | Construction of the Foldy–Wouthuysen transformation and solution of the Dirac equation using large components only | 2.8 | 30 | Citations (PDF) |
| 259 | The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules | 2.8 | 1,728 | Citations (PDF) |
| 260 | Cohesive energy of 3dtransition metals: Density functional theory atomic and bulk calculations | 3.4 | 237 | Citations (PDF) |
| 261 | The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4) | 2.9 | 310 | Citations (PDF) |
| 262 | Charge density study with the Maximum Entropy Method on model data of silicon. A search for non-nuclear attractors | 1.7 | 17 | Citations (PDF) |
| 263 | On the electronic structure and bonding of the polynuclear aryl derivatives of the group IB metals Cu5(C6H5)5, Ag4(C6H5)4 and Au5(C6H5)5 by density functional theory | 2.7 | 28 | Citations (PDF) |
| 264 | Application of time-dependent density functional response theory to Raman scattering | 2.7 | 63 | Citations (PDF) |
| 265 | The Effect of Microsolvation on E2 and SN2 Reactions: Theoretical Study of the Model System F− + C2H5F + nHF | 3.4 | 90 | Citations (PDF) |
| 266 | 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* Excited State for [Ru(SnPh3)2(CO)2(iPr–DAB)] | 3.4 | 53 | Citations (PDF) |
| 267 | Dissociative chemisorption of H2 on Cu(100): A four‐dimensional study of the effect of parallel translational motion on the reaction dynamics | 2.8 | 43 | Citations (PDF) |
| 268 | An analytical six‐dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100) | 2.8 | 121 | Citations (PDF) |
| 269 | 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) | 2.8 | 86 | Citations (PDF) |
| 270 | Effect of molecular dissociation on the exchange-correlation Kohn-Sham potential | 2.7 | 115 | Citations (PDF) |
| 271 | Competition between vibrational excitation and dissociation in collisions ofH2with Cu(100) | 3.4 | 54 | Citations (PDF) |
| 272 | Analysis of the polarizability and optical properties of | 1.8 | 35 | Citations (PDF) |
| 273 | Metal-to-Ligand Charge Transfer (MLCT) Photochemistry offac-Mn(Cl)(CO)3(H-DAB): A Density Functional Study | 3.1 | 42 | Citations (PDF) |
| 274 | Solving the Dirac equation, using the large component only, in a Dirac-type Slater orbital basis set | 2.7 | 17 | Citations (PDF) |
| 275 | The ZORA formalism applied to the Dirac-Fock equation | 2.7 | 150 | Citations (PDF) |
| 276 | Step structure in the atomic Kohn-Sham potential | 0.3 | 62 | Citations (PDF) |
| 277 | Four component regular relativistic Hamiltonians and the perturbational treatment of Dirac’s equation | 2.8 | 63 | Citations (PDF) |
| 278 | Energy expressions in density-functional theory using line integrals | 2.7 | 73 | Citations (PDF) |
| 279 | H2O photodissociation dynamics based on potential energy surfaces from density functional calculations | 2.8 | 13 | Citations (PDF) |
| 280 | Molecular Kohn-Sham exchange-correlation potential from the correlatedab initioelectron density | 2.7 | 108 | Citations (PDF) |
| 281 | Dissociation of H2on Cu(100): Dynamics on a new two‐dimensional potential energy surface | 2.8 | 80 | Citations (PDF) |
| 282 | All-electron Dirac-Fock-Slater SCF calculations for electronic and geometric structures of the Hg2and Hg3molecules | 1.8 | 51 | Citations (PDF) |
| 283 | A dynamical study of the chemisorption of molecular hydrogen on the Cu(111) surface | 2.3 | 33 | Citations (PDF) |
| 284 | Theoretical Study of the Relativistic Effects on the Bonds between HfCl3 and H and between ThCl3 and H | 4.6 | 10 | Citations (PDF) |
| 285 | Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double-, and Triple-Well E1cb Mechanisms | 15.0 | 28 | Citations (PDF) |
| 286 | Density Functional Study of Ground and Excited States of Mn2(CO)10 | 4.6 | 55 | Citations (PDF) |
| 287 | A study on the Si(111)-√3 × √3-Ag system II. Interaction between substrate and adsorbate | 1.7 | 14 | Citations (PDF) |
| 288 | Correlation energy density from ab initio first‐ and second‐order density matrices: A benchmark for approximate functionals | 2.8 | 35 | Citations (PDF) |
| 289 | 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) | 4.6 | 65 | Citations (PDF) |
| 290 | A density functional theory study of frequency‐dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules | 2.8 | 325 | Citations (PDF) |
| 291 | Self-consistent approximation to the Kohn-Sham exchange potential | 2.7 | 264 | Citations (PDF) |
| 292 | Density Functional Study of Magnetic Coupling Parameters. Reconciling Theory and Experiment for the TiF3 Complex | 3.1 | 46 | Citations (PDF) |
| 293 | Analysis of electron interaction and atomic shell structure in terms of local potentials | 2.8 | 162 | Citations (PDF) |
| 294 | Exact solutions of regular approximate relativistic wave equations for hydrogen‐like atoms | 2.8 | 151 | Citations (PDF) |
| 295 | A comparative study of Ar/Ag(111) potentials | 2.8 | 23 | Citations (PDF) |
| 296 | The effect of density-gradient corrections for a molecule-surface potential energy surface. Slab calculations on Cu(100)c(2x2)-CO | 2.7 | 82 | Citations (PDF) |
| 297 | 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 | 2.7 | 16 | Citations (PDF) |
| 298 | Exchange-correlation potential with correct asymptotic behavior | 2.7 | 1,414 | Citations (PDF) |
| 299 | Relativistic total energy using regular approximations | 2.8 | 3,275 | Citations (PDF) |
| 300 | A Density Functional Study of the MLCT States of [Ru(bpy)3]2+ in D3 Symmetry | 4.6 | 172 | Citations (PDF) |
| 301 | A theoretical study of oxygen adsorption on Ge(001) | 1.7 | 17 | Citations (PDF) |
| 302 | A study on the system | 1.7 | 12 | Citations (PDF) |
| 303 | Metal-Macrocycle Interaction in Phthalocyanines: Density Functional Calculations of Ground and Excited States | 4.6 | 158 | Citations (PDF) |
| 304 | Slab versus cluster approach for chemisorption studies. CO on Cu (100) | 2.2 | 84 | Citations (PDF) |
| 305 | Theoretical investigation on base-induced 1,2-eliminations in the model system fluoride ion + fluoroethane. The role of the base as a catalyst | 15.0 | 89 | Citations (PDF) |
| 306 | Relativistic regular two‐component Hamiltonians | 2.8 | 4,326 | Citations (PDF) |
| 307 | Theoretical study of the nature of the bonding in zirconium and titanium complexes [Cp2M(.mu.-X)]2, where M = Zr (X = I, PH2, and NH) and M = Ti (X = Cl) | 2.9 | 23 | Citations (PDF) |
| 308 | Porphyrin vs phthalocyanine metallomacrocycles based one-dimensional "molecular metals". Insights from density functional calculations | 4.6 | 33 | Citations (PDF) |
| 309 | Relativistic effect on the interatomic platinum–oxygen potential and its consequences in high energy O2/Pt(111) scattering | 2.8 | 24 | Citations (PDF) |
| 310 | Central bond in the three CN.cntdot.dimers NC-CN, CN-CN and CN-NC: electron pair bonding and Pauli repulsion effects | 3.1 | 209 | Citations (PDF) |
| 311 | Origin and relevance of the staggering in one-dimensional molecular metals. A density functional study of metallophthalocyanine model dimers | 4.6 | 62 | Citations (PDF) |
| 312 | LCAO X.alpha. calculation of the magnetic exchange interactions in a manganese MnIVMn3III cubane complex: relevance to the water oxidation center of photosystem II | 15.0 | 53 | Citations (PDF) |
| 313 | Multi-step processes in gas-phase reactions of halomethyl anions XCH2? (X = Cl,Br) with CH3X and NH3 | 1.5 | 17 | Citations (PDF) |
| 314 | Numerical integration for polyatomic systems | 3.6 | 0 | Citations (PDF) |
| 315 | Numerical integration for polyatomic systems | 3.6 | 1,790 | Citations (PDF) |
| 316 | Quadratic integration over the three-dimensional Brillouin zone | 2.3 | 123 | Citations (PDF) |
| 317 | Precise density-functional method for periodic structures | 3.4 | 518 | Citations (PDF) |
| 318 | Isolated excited electronic states in the unimolecular gas-phase ion dissociation processes of the radical cations of isocyanogen and cyanogen | 1.6 | 13 | Citations (PDF) |
| 319 | Orbital localization in transition metal molecules | 0.0 | 23 | Citations (PDF) |
| 320 | Relativistic bond lengthening of UO 2 2+ and UO2 | 0.0 | 32 | Citations (PDF) |
| 321 | A theoretical study of the linear versus bent geometry for several MX2 molecules: MgF2, CaH2, CaF2, CeO2 and YbCl2 | 2.4 | 77 | Citations (PDF) |
| 322 | Analysis of nondynamical correlation in the metal–ligand bond. Pauli repulsion and orbital localization in MnO−4 | 2.8 | 111 | Citations (PDF) |
| 323 | Relativistic atomic orbital contractions and expansions: magnitudes and explanations | 1.8 | 148 | Citations (PDF) |
| 324 | Model systems for initial stages in oxidative-addition reactions. Theoretical investigation of .eta.1 and .eta.2 coordination of difluorine and dihydrogen to tetrachloroplatinate(2-) and chromium pentacarbonyl | 4.6 | 64 | Citations (PDF) |
| 325 | Symmetric Numerical Integration Formulas for Regular Polygons | 2.5 | 11 | Citations (PDF) |
| 326 | Analysis of correlation in terms of exact local potentials: Applications to two-electron systems | 2.7 | 153 | Citations (PDF) |
| 327 | Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach | 3.1 | 360 | Citations (PDF) |
| 328 | Structural, spectroscopic and theoretical studies of novel d6 fac-bromotricarbonyl(dithiooxamide)rhenium complexes | 4.6 | 24 | Citations (PDF) |
| 329 | Energetics of intermediates and reaction steps involved in the hydroformylation reaction catalyzed by HCo(CO)4. A theoretical study based on density functional theory | 15.0 | 69 | Citations (PDF) |
| 330 | Theoretical study of the electronic structures and absorption spectra of tetracyanoplatinate(2-) and dithallium tetracyanoplatinate(2-) based on density functional theory including relativistic effects | 15.0 | 60 | Citations (PDF) |
| 331 | Ethylene epoxidation on silver(110): the role of subsurface oxygen | 3.1 | 149 | Citations (PDF) |
| 332 | The origin of relativistic effects of atomic orbitals | 1.8 | 95 | Citations (PDF) |
| 333 | 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 | 2.4 | 73 | Citations (PDF) |
| 334 | A relativistic lcao hartree-fock-slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U, Np AND Pu | 2.2 | 86 | Citations (PDF) |
| 335 | 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 | 4.6 | 49 | Citations (PDF) |
| 336 | High temperature photoelectron spectroscopy: A study of U, UO, and UO2 | 2.8 | 38 | Citations (PDF) |
| 337 | A correlation potential for molecular systems from the single particle Green’s function | 2.8 | 21 | Citations (PDF) |
| 338 | The coordination of metal atoms at CoSi2/Si(111) and NiSi2/Si(111) Interfaces: Cluster calculations | 1.7 | 30 | Citations (PDF) |
| 339 | MSi2/Si(111) (M=Co,Ni) interface chemical bond | 8.2 | 89 | Citations (PDF) |
| 340 | Interaction of F and Cl with silicon surfaces | 3.4 | 34 | Citations (PDF) |
| 341 | Analytic quadratic integration over the two-dimensional Brillouin zone | 1.4 | 68 | Citations (PDF) |
| 342 | Anion states of η4‐polyene iron tricarbonyl complexes | 2.8 | 7 | Citations (PDF) |
| 343 | Bonding in the ground state and excited states of copper-alkene complexes | 2.1 | 24 | Citations (PDF) |
| 344 | The effect of internal vibration upon deformation densities and X-ray scattering intensities in H2O and CO2 | 0.3 | 1 | Citations (PDF) |
| 345 | Hyperthermal alkali-ion scattering from a metal surface: A theoretical study of the potential | 3.4 | 51 | Citations (PDF) |
| 346 | A momentum-space view of the chemical bond. I. The first-row Homonuclear diatomics | 2.2 | 35 | Citations (PDF) |
| 347 | Basis set effects on the electron density and spectroscopic properties of CO | 1.2 | 24 | Citations (PDF) |
| 348 | Valence electron momentum distributions in hexacarbonylchromium from (e,2e) spectroscopy and SCF-MO calculations | 4.6 | 14 | Citations (PDF) |
| 349 | The calculation of interaction energies using the pseudopotential Hartree–Fock–Slater–LCAO method | 2.8 | 11 | Citations (PDF) |
| 350 | On the nature of the first excited states of the uranyl ion | 2.7 | 46 | Citations (PDF) |
| 351 | Electron momentum density distribution in homonuclear diatomic molecules | 2.2 | 12 | Citations (PDF) |
| 352 | Synthesis and structure of aryl-substituted phospha-alkenes | 2.0 | 106 | Citations (PDF) |
| 353 | The nature of the LUMO in Fe2(CO)6S2 and the bonding in Fe2(CO)6S22- | 2.9 | 30 | Citations (PDF) |
| 354 | A UV photoelectron spectroscopic and Hartree-Fock-Slater MO-LCAO study of tetracyclo[3.3.0.02,4.03,6]oct-7-ene and related strained compounds | 15.0 | 11 | Citations (PDF) |
| 355 | Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory | 15.0 | 539 | Citations (PDF) |
| 356 | Electronic structure and bonding of dimethylmercury, mercury(II) cyanide, methylmercury cyanide, bis(1-propynyl)mercury, and methyl(trimethylphosphine)gold | 15.0 | 41 | Citations (PDF) |
| 357 | The .eta.1- and .eta.2-coordination in a (phosphaalkene)platinum(0) complex | 2.9 | 55 | Citations (PDF) |
| 358 | Iron-iron .pi.-bonding in Fe2(CO)6S2? | 4.6 | 12 | Citations (PDF) |
| 359 | Binding energy and electronic structure of small copper particles | 3.4 | 417 | Citations (PDF) |
| 360 | Cluster studies of CO adsorption. III. CO on small Cu clusters | 2.8 | 132 | Citations (PDF) |
| 361 | Hartree–Fock and Hartree–Fock–Slater electric field gradients (H2, CH4) and their symmetry mode derivatives (CH4) | 2.8 | 15 | Citations (PDF) |
| 362 | Cluster studies of CO adsorption | 1.7 | 28 | Citations (PDF) |
| 363 | Broken symmetry effects in the He(I) valence photoelectron spectrum of Se(CN)2 | 2.2 | 39 | Citations (PDF) |
| 364 | On the Hartree-Fock and Xα descriptions of small copper cluster electronic structures | 2.7 | 69 | Citations (PDF) |
| 365 | Symmetry breaking and ionization from symmetry equivalent inner shells and lone pairs in Xα theory | 2.2 | 66 | Citations (PDF) |
| 366 | Cluster studies of CO adsorption | 1.7 | 42 | Citations (PDF) |
| 367 | Relativistic effects on bonding | 2.8 | 261 | Citations (PDF) |
| 368 | On the effect of d orbitals on relativistic bond-length contractions | 2.7 | 67 | Citations (PDF) |
| 369 | An LCAO HFS investigation of the electronic structure of cobaltocene | 2.2 | 27 | Citations (PDF) |
| 370 | Roothaan-Hartree-Fock-Slater atomic wave functions | 4.0 | 788 | Citations (PDF) |
| 371 | On the origin of relativistic bond contraction | 2.7 | 99 | Citations (PDF) |
| 372 | 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 | 2.2 | 23 | Citations (PDF) |
| 373 | Basis-set effects in the quantum-mechanical description of transition-metal complexes | 4.1 | 24 | Citations (PDF) |
| 374 | Electronic structure of binuclear metal carbonyl complexes | 1.4 | 48 | Citations (PDF) |
| 375 | Line broadenings within the alkali metal hyperfine multiplets of ion pairs and triple ions. A theoretical approach | 1.1 | 1 | Citations (PDF) |
| 376 | A perturbation theory approach to relativistic calculations | 2.2 | 337 | Citations (PDF) |
| 377 | Compton profiles of aqueous solutions of LiCl | 2.7 | 3 | Citations (PDF) |
| 378 | Molecular cluster calculations for the interpretation of CO chemisorption on a Ni(100) surface | 1.7 | 62 | Citations (PDF) |
| 379 | A perturbation theory approach to relativistic calculations | 2.2 | 227 | Citations (PDF) |
| 380 | Comparison of Charge Densities and Pseudo Charge Densities forSi2 | 8.2 | 20 | Citations (PDF) |
| 381 | A non-parametrized pseudopotential scheme adapted to the Hartree-Fock-Slater model | 2.2 | 39 | Citations (PDF) |
| 382 | Molecular cluster theory of CO chemisorption on a nickel(100) surface | 1.7 | 71 | Citations (PDF) |
| 383 | H-bond contribution to the Compton profile of water | 2.7 | 5 | Citations (PDF) |
| 384 | The electronic structures of tetrahedral oxo-complexes. The nature of the “charge transfer” transitions | 2.2 | 129 | Citations (PDF) |
| 385 | Self-consistent molecular hartree—fock—slater calculations. IV. On electron densities, spectroscopic constants and proton affinities of some small molecules | 2.2 | 34 | Citations (PDF) |
| 386 | Charge distribution in the nitrate ion | 2.7 | 8 | Citations (PDF) |
| 387 | Self-consistent molecular Hartree-Fock-Slater calculations | 2.2 | 146 | Citations (PDF) |
| 388 | Photoelectron spectra and Xα calculations of iron pentacarbonyl and ethyleneiron tetracarbonyl | 1.4 | 40 | Citations (PDF) |
| 389 | Hartree-Fock-Slater calculations on the charge distribution and ligand 1s binding energy shifts in carbonyl complexes | 1.4 | 25 | Citations (PDF) |
| 390 | The electronic structure of transition metal carbonyl complexes | 2.2 | 157 | Citations (PDF) |
| 391 | Level ordering in ferrocence. A comparision between the hartree-fock-slater and hartree-fock models | 2.7 | 54 | Citations (PDF) |
| 392 | Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure | 2.2 | 3,256 | Citations (PDF) |
| 393 | Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules | 2.2 | 425 | Citations (PDF) |
| 394 | Improved TDDFT Excitation Energies with an Accurate Kohn–Sham Potential: Reassessment of the Double-Excitation Character of the Low Lying 2
<sup>1</sup>
<i>A</i>
<sub>
<i>g</i>
</sub>
Excited State of s-Trans-1,3-Butadiene | 5.1 | 0 | Citations (PDF) |
