In this Festschrift dedicated to the 85th birthday of Professor Guosen Yan, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

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+COH+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 SixGe1x alloys.