921.
Hasnain Sajid; Tariq Mahmood; Khurshid Ayub, An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.
Journal of Molecular Modeling 2017,
23(10).
922.
Siddharth Goyal; Aditya Chattopadhyay; Koushik Kasavajhala; U. Deva Priyakumar, Role of Urea–Aromatic Stacking Interactions in Stabilizing the Aromatic Residues of the Protein in Urea-Induced Denatured State.
Journal of the American Chemical Society 2017,
139(42),
14931-14946.
923.
Piotr Matczak*, Tuning of non-covalent interactions involving a halogen atom that plays the role of Lewis acid and base simultaneously.
Molecular Physics 2017,
116(3),
338-350.
924.
José Luis Casals‐Sainz; José Manuel Guevara‐Vela; E. Francisco; Tomás Rocha‐Rinza; Ángel Martín Pendás*, Where Does Electron Correlation Lie? Some Answers from a Real Space Partition.
ChemPhysChem 2017,
18(24),
3553-3561.
925.
Shaojie Shen; Yanli Zeng; Xiaoyan Li; Lingpeng Meng; Xueying Zhang*, Insight into the π‐hole···π‐electrons tetrel bonds between F2ZO (Z = C, Si, Ge) and unsaturated hydrocarbons.
International Journal of Quantum Chemistry 2017,
118(8).
926.
Jiaojiao Wang; Zheng Sun; Lingpeng Meng; Yanli Zeng*, Clˉ as the halogen bond acceptor: studies on strong halogen bonds.
Structural Chemistry 2017,
29(2),
503-511.
927.
Xuhui Lin; Huaiyu Zhang; Xiao‐Yu Jiang; Wei Wu; Yirong Mo, The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond Systems.
The Journal of Physical Chemistry A 2017,
121(44),
8535-8541.
928.
Xiao‐Yu Jiang; Huaiyu Zhang; Wei Wu; Yirong Mo*, A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding.
Chemistry - A European Journal 2017,
23(66),
16885-16891.
929.
Tomasz Sierański*, Discovering the stacking landscape of a pyridine-pyridine system.
Journal of Molecular Modeling 2017,
23(12).
930.
Pan An; Longtian Kang; Zhen Tang; Peifeng Su*; Zhixun Luo*, Spectroscopic identification towards tunable mesoscale aggregates of zinc tetraphenylporphyrin for materials.
Chinese Chemical Letters 2017,
29(3),
361-365.
931.
Clara Sousa; M. Agostinha R. Matos; Victor M.F. Morais, Experimental and Computational Thermochemical Study of Maleic Anhydride and Vinylene Carbonate.
The Journal of Physical Chemistry A 2017,
121(49),
9474-9484.
932.
Agnes Lincy Arokiyanathan; Senthilkumar Lakshmipathi, Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation.
Journal of Molecular Modeling 2017,
23(12).
933.
Jesús Cordón; Gonzalo Jiménez‐Osés; José M. López‐de‐Luzuriaga; Miguel Monge, The key role of Au-substrate interactions in catalytic gold subnanoclusters.
Nature Communications 2017,
8(1).
934.
Natsuhiko Sugimura; Yoko Igarashi; Reiko Aoyama; Toshimichi Shibue*, Theoretical study of charge-remote fragmentation along the reaction coordinate of 1,4-hydrogen elimination in the gas-phase: Energy barrier and mechanism.
Chemical Physics Letters 2017.
336-340.
935.
Emma Ahlstrand; J. Zukerman‐Schpector; Ran Friedman, Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations.
The Journal of Chemical Physics 2017,
147(19).
936.
Renato P. Orenha*, Computational study of ruthenium-nitrosyl compounds.
2017.
937.
Valérie Vallet; Ingmar Grenthe, Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data.
Inorganic Chemistry 2017,
56(24),
15231-15240.
938.
Xuhui Lin; Wei Wu*; Yirong Mo*, A Direct Proof of the Resonance‐Impaired Hydrogen Bond (RIHB) Concept.
Chemistry - A European Journal 2017,
24(5),
1053-1056.
939.
Kaushik Hatua; Avijit Mondal; Paramita Banerjee; Prasanta K. Nandi*, Diffuse electron of alkali metals (Li, Na, K) or diffuse electron pair of alkaline earth metals (Be, Mg, Ca) which predict larger second hyperpolarizability? A comprehensive study of M⋯NH3 model compounds.
Chemical Physics Letters 2017.
160-165.
940.
Philippe C. Hiberty; Benoı̂t Braı̈da, Plädoyer für eine duale Molekülorbital/Valenzbindungs‐Kultur.
Angewandte Chemie 2017,
130(21),
6100-6109.