Hua Guo · Daiqian Xie · Weitao Yang

• 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( 1Σ+) →CN( 2Σ+) + C(3P) reaction quantum dynamics.- Stereoselective Inclusion Mechanism of Ketoprofen intoβ-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.