Guosen Yan: A Festschrift from Theoretical Chemistry Accounts

Front Matter....Pages i-vi
A tribute to Guosen Yan....Pages 1-6
A new ab initio potential energy surface and infrared spectra for the He – CS2 complex....Pages 7-11
Testing exchange – correlation functionals at fractional electron numbers....Pages 13-20
Stereoselective inclusion mechanism of ketoprofen into β -cyclodextrin: insights from molecular dynamics simulations and free energy calculations....Pages 21-27
Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: a computational study....Pages 29-40
Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor....Pages 41-47
The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions....Pages 49-57
Analysis of a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO....Pages 59-66
Electrostatic potentials of camptothecin and its analogues....Pages 67-74
A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration....Pages 75-81
How the molecular face and the interaction vary as H atom approach H2 molecule....Pages 83-88
State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method....Pages 89-98
NO adsorption and transformation on the BaO surfaces from density functional theory calculations....Pages 99-110
Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers....Pages 111-119
Numerical solution of solvent reorganization energy and its application in electron transfer reaction....Pages 121-134
Adsorption of water molecules on sodium chloride trimer....Pages 135-147
Thermal decomposition of FOX-7 studied by ab initio molecular dynamics simulations....Pages 149-154
Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)....Pages 155-164
DFT and TD- DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells....Pages 165-175
First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal....Pages 177-182
Iron carbonyl thioboronyls: effect of substitution of sulfur for oxygen in the viability of binuclear complexes toward dissociation reactions....Pages 183-190
....Pages 191-199