1441.
Yirong Mo*, A Critical Analysis on the Rotation Barriers in Butane.
The Journal of Organic Chemistry 2010,
75(8),
2733-2736.
1442.
Lucas C. Ducati; Rogério Custódio; Roberto Rittner, Exploring the G3 method in the study of rotational barrier of some simple molecules.
International Journal of Quantum Chemistry 2010,
110(11),
2006-2014.
1443.
Mahesh Kumar Ravva; M. Elango; V. Subramanian, Carbohydrate-Aromatic Interactions: The Role of Curvature on XH···π Interactions.
The Journal of Physical Chemistry A 2010,
114(12),
4313-4324.
1444.
Alessandro Cembran; Apirak Payaka; Yen-lin Lin; Wangshen Xie; Yirong Mo; Lingchun Song; Jiali Gao, A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.
Journal of Chemical Theory and Computation 2010,
6(7),
2242-2251.
1445.
David Danovich; Sason Shaik, Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters.
Journal of Chemical Theory and Computation 2010,
6(5),
1479-1489.
1446.
Alessandro Cembran; Peng Bao; Yingjie Wang; Lingchun Song; Donald G. Truhlar; Jiali Gao, On the Interfragment Exchange in the X-Pol Method.
Journal of Chemical Theory and Computation 2010,
6(8),
2469-2476.
1447.
Yiming Chen; Hui Li, Intermolecular Interaction in Water Hexamer.
The Journal of Physical Chemistry A 2010,
114(43),
11719-11724.
1448.
Yirong Mo; Philippe C. Hiberty; Paul von Ragué Schleyer, How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper.
Theoretical Chemistry Accounts 2010,
127(1-2),
27-38.
1449.
Michael E. Foster; Karl Sohlberg, Empirically corrected DFT and semi-empirical methods for non-bonding interactions.
Physical Chemistry Chemical Physics 2009,
12(2),
307-322.
1450.
Wei Wu; Ben Ma; Judy I. Wu; Paul von Ragué Schleyer; Yirong Mo, Is Cyclopropane Really the σ‐Aromatic Paradigm?.
Chemistry - A European Journal 2009,
15(38),
9730-9736.
1451.
Zhenhua Chen; Jinshuai Song; Sason Shaik; Philippe C. Hiberty; Wei Wu, Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory.
The Journal of Physical Chemistry A 2009,
113(43),
11560-11569.
1452.
Zhenhua Chen; Qianer Zhang; Wei Wu, A new algorithm for inactive orbital optimization in valence bond theory.
Science in China Series B Chemistry 2009,
52(11),
1879-1884.
1453.
Rosendo Valero; Lingchun Song; Jiali Gao; Donald G. Truhlar, Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane.
Journal of Chemical Theory and Computation 2009,
5(8),
2191-2191.
1454.
Benoı̂t Braı̈da; Vinca Prana; Philippe C. Hiberty, The Physical Origin of Saytzeff’s Rule.
Angewandte Chemie International Edition 2009,
48(31),
5724-5728.
1455.
Roberta Bertani*; Paolo Sgarbossa; Alfonso Venzo; Francesco Lelj; Mario Amati; Giuseppe Resnati; Tullio Pilati; Pierangelo Metrangolo; Giancarlo Terraneo, Halogen bonding in metal–organic–supramolecular networks.
Coordination Chemistry Reviews 2009,
254(5-6),
677-695.
1456.
Peifeng Su; Hui Li, Energy decomposition analysis of covalent bonds and intermolecular interactions.
The Journal of Chemical Physics 2009,
131(1).
1457.
Lixian Zhang; Fuming Ying; Wei Wu; Philippe C. Hiberty; Sason Shaik, Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types.
Chemistry - A European Journal 2009,
15(12),
2979-2989.
1458.
Hai‐Yan Wei; David A. Hrovat; Yirong Mo; Roald Hoffmann; Weston Thatcher Borden, The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene.
The Journal of Physical Chemistry A 2009,
113(38),
10351-10358.
1459.
Sason Shaik; Zhenhua Chen; Wei Wu; Amnon Stanger; David Danovich; Philippe C. Hiberty, An Excursion from Normal to Inverted CC Bonds Shows a Clear Demarcation between Covalent and Charge‐Shift CC Bonds.
ChemPhysChem 2009,
10(15),
2658-2669.
1460.
Alessandro Cembran; Lingchun Song; Yirong Mo; Jiali Gao, Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces.
Journal of Chemical Theory and Computation 2009,
5(10),
2702-2716.