Ushbu ish iqtibos qilgan ishlar

94 ta ish

Ish: Semicoordinate versus σ-Hole Bonding of Group 10 Metal Atoms in a Square Planar Motif

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
ABI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao, Donald G. Truhlar
Maqola200729 iqtibos
ABI
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Samuel Francis Boys, Fernando Bernardi
Maqola197025 iqtibos
ABI
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
Martin Walker, Andrew J. A. Harvey, Ananya Sen +1
Maqola201317 iqtibos
ABI
Density Functional Theory and Hydrogen Bonds: Are We There Yet?
A. Daniel Boese
Maqola201513 iqtibos
ABI
Hydrogen Bonding—New Insights
Sławomir J. Grabowski
Kitob200611 iqtibos
ABI
Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies
Rafał Podeszwa, Krzysztof Szalewicz
Maqola201211 iqtibos
ABI
Influence of the Substituents on the CH...π Interaction: Benzene–Methane Complex
S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra
Maqola201311 iqtibos
ABI
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
Laszlo Fusti Molnar, Xiao He, Bing Wang +1
Maqola200910 iqtibos
ABI
The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods
Mark A. Vincent, Ian H. Hillier
Maqola201110 iqtibos
ABI
Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X π–π complexes?
Berthelot Saïd Duvalier Ramlina Vamhindi, Amir Karton
Maqola201710 iqtibos
ABI
Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms
Steve Scheiner, Jia Lu
Maqola20188 iqtibos
ABI
OH···X (X = O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene
Himansu S. Biswal, Sanjay Wategaonkar
Maqola20116 iqtibos
ABI
Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H2XP:NXH2(X ═ H, CH3, NH2, OH, F, Cl)
Janet E. Del Bene, Ibón Alkorta, Goar Sánchez‐Sanz +1
Maqola20116 iqtibos
ABI
Definition of the hydrogen bond (IUPAC Recommendations 2011)
E. Arunan, Gautam R. Desiraju, Roger A. Klein +11
Maqola20116 iqtibos
ABI
Toward Selection of Efficient Density Functionals for van der Waals Molecular Complexes: Comparative Study of C–H···π and N–H···π Interactions
Guvanchmyrat Paytakov, T. C. Dinadayalane, Jerzy Leszczyński
Maqola20156 iqtibos
ABI
Halogen bonding: the σ-hole
Timothy Clark, Matthias Hennemann, Jane S. Murray +1
Maqola20065 iqtibos
ABI
Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3
Alan E. Reed, Frank Weinhold, Larry A. Curtiss +1
Maqola19865 iqtibos
ABI
Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde
Martin Čuma, Steve Scheiner, Tapas Kar
Maqola19995 iqtibos
ABI
Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors
Wenbo Dong, Qingzhong Li, Steve Scheiner
Maqola20185 iqtibos
ABI
The Prodigious Hydrogen Bonds with Sulfur and Selenium in Molecular Assemblies, Structural Biology, and Functional Materials
Apramita Chand, Dipak Kumar Sahoo, Abhijit Rana +2
Maqola20205 iqtibos
ABI
σ-Holes, π-holes and electrostatically-driven interactions
Jane S. Murray, Pat Lane, Timothy Clark +2
Maqola20114 iqtibos
ABI
Tetrel bond–σ-hole bond as a preliminary stage of the SN2 reaction
Sławomir J. Grabowski
Maqola20134 iqtibos
ABI
CH⋯π and π⋯π interaction in benzene–acetylene clusters
Moumita Majumder, Brijesh Kumar Mishra, N. Sathyamurthy
Maqola20124 iqtibos
ABI
Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes
Galina Orlova, Steve Scheiner
Maqola19984 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Multiwfn: A multifunctional wavefunction analyzer

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Density Functional Theory and Hydrogen Bonds: Are We There Yet?

Hydrogen Bonding—New Insights

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

Influence of the Substituents on the CH...π Interaction: Benzene–Methane Complex

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods

Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6⋯C2X π–π complexes?

Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms

OH<b><i>·</i></b><b><i>·</i></b><b><i>·</i></b>X (X = O, S) hydrogen bonding in thetrahydrofuran and tetrahydrothiophene

Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H<sub>2</sub>XP:NXH<sub>2</sub>(X ═ H, CH<sub>3</sub>, NH<sub>2</sub>, OH, F, Cl)

Definition of the hydrogen bond (IUPAC Recommendations 2011)

Toward Selection of Efficient Density Functionals for van der Waals Molecular Complexes: Comparative Study of C–H···π and N–H···π Interactions

Halogen bonding: the σ-hole

Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of HF, H2O, NH3, N2, O2, F2, CO, and CO2 with HF, H2O, and NH3

Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde

Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors

The Prodigious Hydrogen Bonds with Sulfur and Selenium in Molecular Assemblies, Structural Biology, and Functional Materials

σ-Holes, π-holes and electrostatically-driven interactions

Tetrel bond–σ-hole bond as a preliminary stage of the S<sub>N</sub>2 reaction

CH⋯π and π⋯π interaction in benzene–acetylene clusters

Intermolecular MH···HR Bonding in Monohydride Mo and W Complexes