1861.
Benoı̂t Braı̈da; Étienne Derat; Stéphane Humbel; Philippe C. Hiberty; Sason Shaik, The Valence Bond Workshop in Paris: The Phoenix Rises from the Ashes or, Has a Love Story with MO‐Based Theories Begun?.
ChemPhysChem 2012,
13(18),
4029-4030.
1862.
Zhengguo Huang; Lingfei Guo; Tingting Shen; Lingling Ma; Xiqian Niu, Theoretical study of HKrOX (X = F, Cl, Br and I): structure, anharmonic vibrational spectroscopy, stability and bonding.
Physical Chemistry Chemical Physics 2012,
14(22),
8083-8083.
1863.
Bo Jing; Qingzhong Li; Baoan Gong; Zhen-Bo Liu; Wen‐Zuo Li; Jianbo Cheng; Jiazhong Sun, The prominent enhancing effect and mechanism of the methyl group in the X···Y (X=O, S, H3CO, H3CS, (H3C)2O, (H3C)2S; Y=HCN, HNC) hydrogen-bonded complex.
Molecular Physics 2011,
109(6),
831-838.
1864.
Yu Lan; Steven E. Wheeler; K. N. Houk, Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study.
Journal of Chemical Theory and Computation 2011,
7(7),
2104-2111.
1865.
P. Deepa; P. Kolandaivel; K. Senthilkumar, Hydrogen-bonding studies of amino acid side-chains with DNA base pairs.
Molecular Physics 2011,
109(16),
1995-2008.
1866.
Nicole Lühmann; Hajime Hirao; Sason Shaik; Thomas Müller, Disilylfluoronium Ions—Synthesis, Structure, and Bonding.
Organometallics 2011,
30(15),
4087-4096.
1867.
Stephan N. Steinmann; Clémence Corminbœuf; Wei Wu; Yirong Mo, Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods.
The Journal of Physical Chemistry A 2011,
115(21),
5467-5477.
1868.
Benoı̂t Braı̈da; Julien Toulouse; Michel Caffarel; C. J. Umrigar, Quantum Monte Carlo with Jastrow-valence-bond wave functions.
The Journal of Chemical Physics 2011,
134(8).
1869.
Changwei Wang; Fuming Ying; Wei Wu; Yirong Mo, Sensing or No Sensing: Can the Anomeric Effect Be Probed by a Sensing Molecule?.
Journal of the American Chemical Society 2011,
133(34),
13731-13736.
1870.
Mark S. Gordon; Dmitri G. Fedorov; Spencer R. Pruitt; Lyudmila V. Slipchenko, Fragmentation Methods: A Route to Accurate Calculations on Large Systems.
Chemical Reviews 2011,
112(1),
632-672.
1871.
Wei Wu; Peifeng Su; Sason Shaik; Philippe C. Hiberty, Classical Valence Bond Approach by Modern Methods.
Chemical Reviews 2011,
111(11),
7557-7593.
1872.
Yirong Mo; Peng Bao; Jiali Gao, Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.
Physical Chemistry Chemical Physics 2011,
13(15),
6760-6760.
1873.
Matthew D. Wodrich; William C. McKee; Paul von Ragué Schleyer, On the Advantages of Hydrocarbon Radical Stabilization Energies Based on R−H Bond Dissociation Energies.
The Journal of Organic Chemistry 2011,
76(8),
2439-2447.
1874.
Peng Zhang; Luke Fiedler; Hannah R. Leverentz; Donald G. Truhlar; Jiali Gao, Polarized Molecular Orbital Model Chemistry. 2. The PMO Method.
Journal of Chemical Theory and Computation 2011,
7(4),
857-867.
1875.
Yasuhiro Ikabata; Yutaka Imamura; Hiromi Nakai, Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study.
The Journal of Physical Chemistry A 2011,
115(8),
1433-1439.
1876.
Dejun Si; Hui Li, Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation.
The Journal of Chemical Physics 2011,
135(14).
1877.
Mélodie Hadzic; Benoı̂t Braı̈da; François Volatron, Wheland Intermediates: An ab Initio Valence Bond Study.
Organic Letters 2011,
13(8),
1960-1963.
1878.
Dmitri G. Fedorov; Kazuo Kitaura, Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method.
The Journal of Physical Chemistry A 2011,
116(1),
704-719.
1879.
Eloy Ramos‐Cordoba; Daniel S. Lambrecht; Martin Head‐Gordon, Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations.
Faraday Discussions 2011.
345-345.
1880.
Adam J. Fleisher; Justin W. Young; David W. Pratt; Alessandro Cembran; Jiali Gao, Flickering dipoles in the gas phase: Structures, internal dynamics, and dipole moments of β-naphthol-H2O in its ground and excited electronic states.
The Journal of Chemical Physics 2011,
134(11).