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Ish: Constructing an Optimum Receptor Based on Trifurcated Chalcogen Bonding

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
Atoms in Molecules
Richard F. W. Bader
Kitob199011 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
The Halogen Bond
Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4
Sharh maqola20168 iqtibos
ABI
Hydrogen Bonding in Biological Structures
George A. Jeffrey, Wolfram Saenger
Kitob19917 iqtibos
ABI
The Nature of the Hydrogen Bond
Gastone Gilli, P. Gilli
Kitob20097 iqtibos
ABI
Hydrogen Bonding
Steve Scheiner
Kitob19977 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
P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry
Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett +32
Maqola20206 iqtibos
ABI
Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors
Wenbo Dong, Qingzhong Li, Steve Scheiner
Maqola20185 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
Sulfur–Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9
Robert J. Fick, Grace Kroner, Binod Nepal +5
Maqola20154 iqtibos
ABI
Chalcogen Bonds Involving Selenium in Protein Structures
Oliviero Carugo, Giuseppe Resnati, Pierangelo Metrangolo
Maqola20214 iqtibos
ABI
Participation of S and Se in hydrogen and chalcogen bonds
Steve Scheiner
Maqola20214 iqtibos
ABI
Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study
Himansu S. Biswal, Akshay Kumar Sahu, Bartomeu Galmés +2
Maqola20214 iqtibos
ABI