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Ish: Competition between Binding to Various Sites of Substituted Imidazoliums

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
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
The Halogen Bond
Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani +4
Sharh maqola20168 iqtibos
ABI
The Nature of the Hydrogen Bond
Gastone Gilli, P. Gilli
Kitob20097 iqtibos
ABI
Hydrogen Bonding
Steve Scheiner
Kitob19977 iqtibos
ABI
Influence of Substituents in the Benzene Ring on the Halogen Bond of Iodobenzene with Ammonia
Steve Scheiner, Sarah Hunter
Maqola20226 iqtibos
ABI
Halogen Bond and Its Counterparts: Bent’s Rule Explains the Formation of Nonbonding Interactions
Sławomir J. Grabowski
Maqola20116 iqtibos
ABI
Halogen bonding: the σ-hole
Timothy Clark, Matthias Hennemann, Jane S. Murray +1
Maqola20065 iqtibos
ABI
Effect of adjoining aromatic ring upon excited state proton transfer, o-hydroxybenzaldehyde
Martin Čuma, Steve Scheiner, Tapas Kar
Maqola19995 iqtibos
ABI
Effects of carbon chain substituents on the P⋯N noncovalent bond
Upendra Adhikari, Steve Scheiner
Maqola20125 iqtibos
ABI
The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics
Jindřich Fanfrlík, Adam Přáda, Z. Padělková +7
Maqola20145 iqtibos
ABI
Sensitivity of noncovalent bonds to intermolecular separation: hydrogen, halogen, chalcogen, and pnicogen bonds
Steve Scheiner
Maqola20125 iqtibos
ABI
Pnicogen–π complexes: theoretical study and biological implications
Antonio Bauzá, David Quiñonero, Pere M. Deyà +1
Maqola20125 iqtibos
ABI
On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms
Dmitriy F. Mertsalov, Rosa M. Gomila, Vladimir P. Zaytsev +4
Maqola20215 iqtibos
ABI
Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences
Marcin Palusiak, Sławomir J. Grabowski
Maqola20075 iqtibos
ABI
The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit Coupling
Ana V. Cunha, Remco W. A. Havenith, Jari van Gog +3
Maqola20235 iqtibos
ABI
CH⋯π and π⋯π interaction in benzene–acetylene clusters
Moumita Majumder, Brijesh Kumar Mishra, N. Sathyamurthy
Maqola20124 iqtibos
ABI