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Ish: Effects of Halogen Bond, Hydrogen Bond, and π‐Tetrel Bond on the Internal CC Bond of Halogenated Ethylene

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
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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
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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
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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
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Florian Weigend, Reinhart Ahlrichs
Maqola200515 iqtibos
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Density Functional Theory and Hydrogen Bonds: Are We There Yet?
A. Daniel Boese
Maqola201513 iqtibos
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Atoms in Molecules
Richard F. W. Bader
Kitob199011 iqtibos
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Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies
Rafał Podeszwa, Krzysztof Szalewicz
Maqola201211 iqtibos
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Influence of the Substituents on the CH...π Interaction: Benzene–Methane Complex
S. Karthikeyan, V. Ramanathan, Brijesh Kumar Mishra
Maqola201311 iqtibos
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Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
Laszlo Fusti Molnar, Xiao He, Bing Wang +1
Maqola200910 iqtibos
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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
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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
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Halogen, Chalcogen, and Pnicogen Bonding Involving Hypervalent Atoms
Steve Scheiner, Jia Lu
Maqola20188 iqtibos
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The Halogen Bond
Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4
Sharh maqola20168 iqtibos
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Hydrogen Bonding in Biological Structures
George A. Jeffrey, Wolfram Saenger
Kitob19917 iqtibos
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Natural population analysis
Alan E. Reed, Robert B. Weinstock, Frank Weinhold
Maqola19857 iqtibos
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The Nature of the Hydrogen Bond
Gastone Gilli, P. Gilli
Kitob20097 iqtibos
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Hydrogen Bonding
Steve Scheiner
Kitob19977 iqtibos
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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
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Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde
Martin Čuma, Steve Scheiner, Tapas Kar
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Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors
Wenbo Dong, Qingzhong Li, Steve Scheiner
Maqola20185 iqtibos
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Definition of the tetrel bond
Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques +1
Maqola20235 iqtibos
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σ-Holes, π-holes and electrostatically-driven interactions
Jane S. Murray, Pat Lane, Timothy Clark +2
Maqola20114 iqtibos
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Tetrel bond–σ-hole bond as a preliminary stage of the S<sub>N</sub>2 reaction
Sławomir J. Grabowski
Maqola20134 iqtibos
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Ab Initio (GIAO) Calculations of Absolute Nuclear Shieldings for Representative Compounds Containing 1(2)H, 6(7)Li, 11B, 13C, 14(15)N, 17O, 19F, 29Si, 31P, 33S, and 35Cl Nuclei
Ibón Alkorta, José Elguero
Maqola19984 iqtibos
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