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Hongying Zhuo; Qingzhong Li; Wenzuo Li; Jianbo Cheng, Non-additivity between substitution and cooperative effects in enhancing hydrogen bonds.
The Journal of Chemical Physics 2014,
141(24).
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Sudip Pan; Diego Moreno; José Luis Cabellos; Gabriel Merino; Pratim Kumar Chattaraj, Ab Initio Study on the Stability of NgnBe2N2, NgnBe3N2and NgBeSiN2Clusters.
ChemPhysChem 2014,
15(12),
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Haralambos Tzoupis; Georgios Leonis; Aggelos Avramopoulos; Thomas Mavromoustakos; Μάνθος Γ. Παπαδόπουλος, Systematic Molecular Dynamics, MM–PBSA, and Ab Initio Approaches to the Saquinavir Resistance Mechanism in HIV-1 PR Due to 11 Double and Multiple Mutations.
The Journal of Physical Chemistry B 2014,
118(32),
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Rabindranath Lo; Bishwajit Ganguly, Exploiting Weak Noncovalent Cation···π Interaction for Designing a Molecular Container for Storage of Methane Molecules with Lithiated Carbene Superbases.
The Journal of Physical Chemistry C 2014,
118(13),
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Zhifeng Li; Xiaoping Yang; Huixue Li; Zhen Guo, Electronic Structure of Gold Carbonyl Compounds RAuL (R = CF3, BO, Br, Cl, CH3, HCC, Mes3P, SIDipp; L = CO, N2, BO) and Origins of Aurophilic Interactions in the Clusters [RAuL]n(n= 2–4): A Theoretical Study.
Organometallics 2014,
33(19),
5101-5110.
1706.
María Pilar de Lara‐Castells; Hermann Stoll; Bartolomeo Civalleri; Mauro Causà; Elena Voloshina; Alexander O. Mitrushchenkov; M. Pí, Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of 4He nanodroplets on surfaces: 4He/graphene.
The Journal of Chemical Physics 2014,
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Mehdi D. Esrafili; Fariba Mohammadian‐Sabet, Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8 and (OCSe)2–8.
Structural Chemistry 2014,
26(1),
199-206.
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Kevin Hendrickx; Benoı̂t Braı̈da; Patrick Bultinck; Philippe C. Hiberty, More insight in multiple bonding with valence bond theory.
Computational and Theoretical Chemistry 2014.
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Avital Shurki; Avital Sharir‐Ivry, Valence Bond‐Based Hybrid Quantum Mechanics Molecular Mechanics Approaches and Proper Inclusion of the Effect of the Surroundings.
Israel Journal of Chemistry 2014,
54(8-9),
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1710.
Yirong Mo; Basil M. Ahmed; Liangyu Guan; Joel M. Karty; Gellert Mezei, Deprotonation of Methyl-Substituted, Five-Membered Aromatic Molecules: A Surprising Case of Mixed Conjugation, Rehybridization, and Induction Contributions.
Organic Letters 2014,
16(17),
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Changwei Wang; David Danovich; Yirong Mo; Sason Shaik, On The Nature of the Halogen Bond.
Journal of Chemical Theory and Computation 2014,
10(9),
3726-3737.
1712.
Padeleimon Karafiloglou; Katerina Kyriakidou, Unpaired electrons, spin polarization, and bond orders in radicals from the 2‐RDM in orbital spaces: Basic notions and testing calculations.
International Journal of Quantum Chemistry 2014,
114(11),
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1713.
Y. Indra Neela; G. Narahari Sastry, Theoretical investigation of anion (F−, Cl−) and cation (Na+) interactions with substituted benzene [C6H6 −nYn(Y = –F, –CN, –NO2;n= 1–6)].
Molecular Physics 2014,
113(2),
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1714.
Kevin Lynch; Adam Maloney; Austin Sowell; Changwei Wang; Yirong Mo; Joel M. Karty, Why is sulfuric acid a much stronger acid than ethanol? Determination of the contributions by inductive/field effects and electron-delocalization effects.
Physical Chemistry Chemical Physics 2014,
17(1),
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1715.
Aya Matsuda; Hirotoshi Mori, A Quantum Chemical Study on Hydration of Ra (II): Comparison with the Other Hydrated Divalent Alkaline Earth Metal Ions.
Journal of Computer Chemistry Japan 2014,
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David Ferro‐Costas; Ricardo A. Mosquera, When valence bond wave functions are analyzed through QTAIM: Conceptual incompatibilities in H2.
Chemical Physics Letters 2014.
83-88.
1717.
Alejandro Morales‐Bayuelo; Ricardo Vivas‐Reyes, Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory.
Journal of Quantum Chemistry 2014.
1-12.
1718.
Dani Setiawan; Elfi Kraka; Dieter Cremer, Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As.
The Journal of Physical Chemistry A 2014,
119(9),
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Sudip Pan; Diego Moreno; Gabriel Merino; Pratim Kumar Chattaraj, Stability of Noble‐Gas‐Bound SiH3+ Clusters.
ChemPhysChem 2014,
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Munmun Khatua; Sudip Pan; Pratim Kumar Chattaraj, Confinement of (HF)2 in C (n= 60, 70, 80, 90) cages.
Chemical Physics Letters 2014.
49-54.