242 results on '"Csonka, Gábor"'
Search Results
52. Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
53. Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
54. Assessing the performance of recent density functionals for bulk solids
55. Evaluation of Density Functionals and Basis Sets for Carbohydrates
56. Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
57. Regularized Gradient Expansion for Atoms, Molecules, and Solids
58. Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]
59. Perdewet al.Reply
60. Simple charge-transfer model to explain the electrical response of hydrogen chains
61. Understanding and correcting the self-interaction error in the electrical response of hydrogen chains
62. Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory
63. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
64. Exchange and correlation in open systems of fluctuating electron number
65. One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy
66. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
67. Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
68. Binding Energy Curves from Nonempirical Density Functionals. I. Covalent Bonds in Closed-Shell and Radical Molecules
69. Proper Gaussian Basis Sets for Density Functional Studies of Water Dimers and Trimers
70. Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies
71. Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms
72. Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges
73. Implicit Zero-Point Vibration Energy and Thermal Corrections in Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges
74. Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy
75. Ab Initio Conformational Space Study of Model Compounds of O-Glycosides of Serine Diamide
76. Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results
77. Ab Initio Conformational Study of Two Lewis X Analogues
78. Ab Initio Study of Lowest-Energy Conformers of Lewis X (Lex) Trisaccharide
79. Relative Stability and Structure of Dihydro-1,2,4-triazines: A Theoretical Study
80. Theoretical Study of Alternative Ring Forms of α-l-Fucopyranose
81. Quantum mechanical/molecular mechanical self‐consistent Madelung potential method for treatment of polar molecular crystals
82. Flexible ab initio geometry of methylamine and its internal rotation
83. The conformational space of selected aldo-pyrano-hexoses
84. The origin of the problems with the PM3 core repulsion function
85. Relative stability of 1C4 and 4C1 chair forms of β-d-glucose: a density functional study
86. Prediction of geometrical parameters for silatranes: an ab initio molecular orbital and density functional theory study
87. Vibrational properties of C20 isomers, a semi-empirical study
88. Ab initio and DFT investigations of intramolecular hydrogen bonding in 1,2-ethanediol
89. Density functional conformational analysis of 1,2-ethanediol
90. The failure of the MO-based theoretical explanations for bending of disiloxane
91. Density functional and post Hartree-Fock equilibrium geometries, potential energy surface and vibrational frequencies for methylamine
92. Ab initio prediction of gas phase molecular structure of 1-chlorsilatrane
93. Accurate prediction of enthalpies of formation by least computational effort
94. Structure of disiloxane: Semiempirical and post-Hartree-Fock study
95. Ab initio study of the energy hypersurface of uneven sulfuranes
96. Density functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane
97. Structure of disiloxane: A semiempirical and Post-Hartree-Fock study
98. Energies of organic molecules and atoms in density functional theory.
99. Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy.
100. Accurate, Precise, and Efficient Theoretical Methods To Calculate Anion−π Interaction Energies in Model Structures
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.