Guosen yan : a festschrift from theoretical chemistry accounts / edited by Hua Guo, Daiqian Xie, Weitao Yang.

Springer eBooks

A tribute to Guosen Yan -- Iron Carbonyl Thioboronyls: Effect of Substitution of Sulfur for Oxygen in the Viability of Binuclear Complexes towards Dissociation Reactions -- First-Principles Investigations on the Anisotropic Charge Transport in 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl Single Crystal -- DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells -- Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH) -- Thermal Decomposition of FOX-7 Studied by Ab Initio Molecular Dynamics Simulations -- Adsorption of Water Molecules on Sodium-Chloride Trimer -- Numerical solution of solvent reorganization energy and its application in electron transfer reaction -- Microwave and Infrared Spectra of CO-(pH2)2, CO-(oD2)2, and Mixed CO-pH2-He Trimers -- NO adsorption and transformation on the BaO surfaces from density functional theory calculations -- 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 quasiclassical trajectory method -- How the Molecular Face and the Interaction Vary as H atom approach H2 molecule -- 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 -- Electrostatic Potentials of Camptothecin and its Analogues -- Analysis on a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO -- The Combined CASPT2 and CASSCF Studies on Photolysis of 3-Thienyldiazomethane and Subsequent Reactions -- Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor -- Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: A computational study.-State-to-state quantum dynamics of the N(4S) + C2( 1?+) ?CN( 2?+) + C(3P) reaction quantum dynamics -- Stereoselective Inclusion Mechanism of Ketoprofen into ?-Cyclodextrin: Insights from Molecular Dynamics Simulations and Free Energy Calculations -- Testing exchange-correlation functionals at fractional electron numbers -- A new ab initio potential energy surface and infrared spectra for the He-CS2 complex -- Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1?x alloys.

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