761.
Hossein Farrokhpour*; Maryam Ghandehari; Kiamars Eskandari, ONIOM DFT study of the adsorption of cytosine on the Au/Ag and Ag/Au bimetallic nanosurfaces: The effect of sublayer.
Applied Surface Science 2018.
712-725.
762.
Eduardo M. Sproviero*, Intramolecular Natural Energy Decomposition Analysis: Applications to the Rational Design of Foldamers.
Journal of Computational Chemistry 2018,
39(20),
1367-1386.
763.
Wenbo Dong; Yanqing Wang; Xin Yang*; Jianbo Cheng; Qingzhong Li*, Dual function of the boron center of BH(CO)2/BH(N2)2 in halogen- and triel-bonded complexes with hypervalent halogens.
Journal of Molecular Graphics and Modelling 2018.
118-124.
764.
Robert Zaleśny*; Miroslav Medved̆; Robert W. Góra; Heribert Reis; Josep M. Luis*, Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems.
Physical Chemistry Chemical Physics 2018,
20(30),
19841-19849.
765.
Wenbo Dong; Qingzhong Li*; Steve Scheiner*, Comparative Strengths of Tetrel, Pnicogen, Chalcogen, and Halogen Bonds and Contributing Factors.
Molecules 2018,
23(7),
1681-1681.
766.
Xuhui Lin; Xin Liu; Fuming Ying; Zhenhua Chen*; Wei Wu*, Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling.
The Journal of Chemical Physics 2018,
149(4).
767.
Chen Zhou; Zhenhua Chen*; Wei Wu, Reciprocal transformation of seniority number restricted wave function.
The Journal of Chemical Physics 2018,
149(4).
768.
Sachin D. Yeole*; Subodh S. Khire; Chandrakant H Sarode; Kadu D Patil, On the cation– $$\uppi $$ π interactions in 1,2-dihydro-1,2-azaborine.
Journal of Chemical Sciences 2018,
130(8).
769.
Soumen Ghosh; Pragya Verma; Christopher J. Cramer*; Laura Gagliardi*; Donald G. Truhlar*, Combining Wave Function Methods with Density Functional Theory for Excited States.
Chemical Reviews 2018,
118(15),
7249-7292.
770.
Huaiyu Zhang; Wei Wu; Yirong Mo*, Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory.
Tetrahedron 2018,
74(37),
4791-4798.
771.
Wenbo Dong; Yu Wang; Jianbo Cheng; Xin Yang; Qingzhong Li*, Competition between σ-hole pnicogen bond and π-hole tetrel bond in complexes of CF2=CFZH2 (Z = P, As, and Sb).
Molecular Physics 2018,
117(3),
251-259.
772.
Axel Wuttke; Milica Feldt; Ricardo A. Mata*, All That Binds Is Not Gold—The Relative Weight of Aurophilic Interactions in Complex Formation.
The Journal of Physical Chemistry A 2018,
122(34),
6918-6925.
773.
Shinji Aono; Shigeyoshi Sakaki*, QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases.
The Journal of Physical Chemistry C 2018,
122(36),
20701-20716.
774.
Huaiyu Zhang; Zexing Cao; Wei Wu; Yirong Mo*, The Transition‐Metal‐Like Behavior of B2(NHC)2 in the Activation of CO: HOMO–LUMO Swap Without Photoinduction.
Angewandte Chemie International Edition 2018,
57(40),
13076-13081.
775.
Rodrigo M. Pontes*, Basicity of amines and some related compounds from energy decomposition analysis.
Computational and Theoretical Chemistry 2018.
63-72.
776.
Shane R. Yost; Martin Head‐Gordon*, Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives.
Journal of Chemical Theory and Computation 2018,
14(9),
4791-4805.
777.
В. В. Кузнецов*, Ammonia Borane in Nanotubes: The Preference of Eclipsed Conformation.
Russian Journal of Inorganic Chemistry 2018,
63(8),
1069-1075.
778.
Yan Li; Zhefeng Xu, Competition between tetrel bond and pnicogen bond in complexes of TX3-ZX2 and NH3.
Journal of Molecular Modeling 2018,
24(9).
779.
Zhifeng Li*; Xiaoping Yang; Huixue Li; Guofang Zuo, Phosphorescent Modulation of Metallophilic Clusters and Recognition of Solvents through a Flexible Host-Guest Assembly: A Theoretical Investigation.
Nanomaterials 2018,
8(9),
685-685.
780.
Darío J. R. Duarte*; Gabriel J. Buralli; Nélida M. Peruchena*, Is σ-hole an electronic exchange channel in YX⋯CO interactions?.
Chemical Physics Letters 2018.
113-117.