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Maximillian J. S. Phipps; Thomas Fox; Christofer S. Tautermann; Chris‐Kriton Skylaris, Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns.
Chemical Society Reviews 2015,
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Koushik Kasavajhala; Swetha Bikkina; Indrajit Patil; Alexander D. MacKerell; U. Deva Priyakumar, Dispersion Interactions between Urea and Nucleobases Contribute to the Destabilization of RNA by Urea in Aqueous Solution.
The Journal of Physical Chemistry B 2015,
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Karolina Haupa; Andrzej Bil; Zofia Mielke, Donor–Acceptor Complexes between Ammonia and Sulfur Trioxide: An FTIR and Computational Study.
The Journal of Physical Chemistry A 2015,
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Mehdi D. Esrafili; Fariba Mohammadian‐Sabet, An ab initio study on chalcogen–chalcogen bond interactions in cyclic (SHX)3 complexes (X=F, Cl, CN, NC, CCH, OH, OCH3, NH2).
Chemical Physics Letters 2015.
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1065.
Zhenhua Chen; Chen Zhou; Wei Wu, Seniority Number in Valence Bond Theory.
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1066.
Wei Gao; Yong Tian; Xiaopeng Xuan, How the cation–cation π–π stacking occurs: A theoretical investigation into ionic clusters of imidazolium.
Journal of Molecular Graphics and Modelling 2015.
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1067.
Marija Baranac‐Stojanović*, Theoretical analysis of the rotational barrier in ethane: cause and consequences.
Structural Chemistry 2015,
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1068.
Darío J. R. Duarte; Nélida M. Peruchena; Ibón Alkorta, Double Hole–Lump Interaction between Halogen Atoms.
The Journal of Physical Chemistry A 2015,
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1069.
Alba Vargas‐Caamal; Filiberto Ortíz‐Chi; Diego Moreno; Albeiro Restrepo; Gabriel Merino; José Luis Cabellos, The rich and complex potential energy surface of the ethanol dimer.
Theoretical Chemistry Accounts 2015,
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1070.
Jovana Aleksić; Milovan Stojanović; Marija Baranac‐Stojanović, Origin of Fluorine/Sulfur Gauche Effect of β-Fluorinated Thiol, Sulfoxide, Sulfone, and Thionium Ion.
The Journal of Organic Chemistry 2015,
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1071.
Anand Kumar Bharti; Tamal Banerjee, Solubility prediction of bio-oil derived chemicals in aqueous media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS predictions.
Computational and Theoretical Chemistry 2015.
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1072.
Peifeng Su; Zuochang Chen; Wei Wu, An energy decomposition analysis study for intramolecular non-covalent interaction.
Chemical Physics Letters 2015.
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1073.
Zhuo Zhe Li; An Yong Li; Ji Li, Theoretical Predictions of C3v Symmetric Three-H-Bridged Noble Gas Compounds NgBeH3BeR, NgBeH3BR+, and NgBH3BR2+.
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1074.
Steve Scheiner*, Introduction to the Volume.
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1075.
GP Das*, Simulation, Modelling and Design of Hydrogen Storage Materials.
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Qingjie Tang; Qingzhong Li, Non-additivity of F substituent in enhancing the halogen bond in C6H5I⋯NCH.
Computational and Theoretical Chemistry 2015.
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1077.
Mittal L. Desai; Mrinal Kanti; Rabindranath Lo; Bishwajit Ganguly, Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study.
Journal of Molecular Modeling 2015,
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1078.
Hao Dong; Wei Li; Jianwei Sun; Shuhua Li; Michael L. Klein, Understanding the Boron–Nitrogen Interaction and Its Possible Implications in Drug Design.
The Journal of Physical Chemistry B 2015,
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1079.
Berhane Temelso; Carla R. Renner; George C. Shields, Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.
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1080.
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Springer series in materials science 2015.
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