1,065 results on '"Klopper, Wim"'
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52. Bright Luminescence in Three Phases—A Combined Synthetic, Spectroscopic and Theoretical Approach
53. Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory
54. A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids.
55. Cover Feature: Dual Role of a Novel Heteroleptic Cu(I) Complex in Visible‐Light‐Driven CO2 Reduction (Chem. Eur. J. 44/2024).
56. Interaction of the alcohol molecules methanol and ethanol with single-walled carbon nanotubes – A computational study
57. Versatile Heteroleptic Cu(I) Complexes Based on Quino(xa)‐line‐Triazole Ligands: from Visible‐Light Absorption and Cooperativity to Luminescence and Photoredox Catalysis
58. Chiral Resolution of Spin‐Crossover Active Iron(II) [2x2] Grid Complexes
59. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
60. The geminal basis in explicitly correlated wave functions
61. Thermochemistry of the [formula omitted] association reaction and enthalpy of formation of [formula omitted]: A quantum chemical study
62. The furan microsolvation blind challenge for quantum chemical methods: First steps.
63. Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe-Salpeter equation.
64. Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory
65. Structures of Small Tantalum Cluster Anions: Experiment and Theory
66. Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory
67. Accurate ab initio computation of thermochemical data for C 3H x[formula omitted] species
68. Theoretical investigation of equilibrium and transition state structures, binding energies and barrier heights of water-encapsulated open-cage [59]fullerenone complexes
69. A diagonal orbital-invariant explicitly-correlated coupled-cluster method
70. Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
71. Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements
72. Effects of rotational conformation on electronic properties of 4,4′-bis(carbazol-9-yl)biphenyl (CBP): the single-molecule picture and beyond
73. 18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects
74. Discovery of a size-record breaking green-emissive fluorophore: small, smaller, HINA
75. Bi- and trinuclear coinage metal complexes of a PNNP ligand featuring metallophilic interactions and an unusual charge separation
76. Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
77. Interaction of dihydrogen with small and light molecules
78. Accurate dissociation energies of two isomers of the 1-naphtho·cyclopropane complex.
79. Synthesis of New Donor‐Substituted Biphenyls: Pre‐ligands for Highly Luminescent (C^C^D) Gold(III) Pincer Complexes
80. Correction to Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory
81. Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals
82. Efficient evaluation of one-center three-electron Gaussian integrals
83. Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Mller-Plesset Level
84. Perspective on 'Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium' : Hylleraas EA (1929) Z Phys 54: 347–366
85. [BMIm]2[Mn(CO)3(GeI3)3]: Carbonyl Compound with an {MnGe3} Cluster Unit
86. Structural Phase Transition of Ruthenium Cluster Hydrides
87. Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation
88. Werner Kutzelnigg – full of ideas
89. Computation of Electromagnetic Properties of Molecular Ensembles
90. Efficient evaluation of three-centre two-electron integrals over London orbitals
91. Explicitly Correlated Basis Functions for Large Molecules
92. Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory
93. Extrapolation to the limit of a complete basis set for electronic structure calculations on the N2 molecule
94. Multiple basis sets in calculations of triples corrections in coupled-cluster theory
95. Wave Function–Based Quantum Chemistry
96. Linear R12 Terms in Coupled Cluster Theory
97. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.
98. Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”
99. Computation of some new two-electron Gaussian integrals
100. Practical Exercises in Ab Initio Quantum Chemistry — the World Wide Web as a Teaching Environment
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