The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

Wei-Wei Li Luo-Ding Yu Li-Juan Chen Yu-Quan Wei Sheng-Yong Yang Jin-Juan Chen Ren-Lin Zheng Wen-Qin Zhang Zhi-Xing Cao Ling-Ling Yang Xiao-Yu Qing Liang-Xue Zhou Li Yang

会议专题

The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

Density functional theory studies of hydrostatic compression of crystalline ammonium perchlorate

Stabilizing Parallel G-Quadruplex DNA by A New Class of Ligands: Two Non-planar Alkaloids through Interaction in Lateral Grooves

Carbon-doped zigzag boron nitride nanoribbons with widely tunable electronic and magnetic properties: insight from density functional calculations

A calculation study on the configuration of Al12C clusters

Estimation of Soil Organic Carbon Normalized Sorption Coefficient (Koc) Using Least Squares-Support Vector Machine

Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles

First principles study on the structural properties and electronic structure of X2B (X = Cr, Mn, Fe, Co, Ni, Mo and W) compounds

Studies of Capillary Phase Transitions of Methane in Metal-Organic Frameworks by Gauge Cell Monte Carlo Simulation

New azoles with potent antifungal activity: Design, synthesis and molecular docking

A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs

DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

Origin of the Visible Photocatalytic Activity of N-doped In2O3: A Quantum Mechanical Study

Sulfate may play an important role in the wavelength dependence of laser induced damage

Studies on material properties of polyurethane with 60 wt% hard segments

Structural, Electronic, and Optical Properties of N-doped SnO2

Theoretical Studies of Solid Bicyclo-HMX: Effects of Hydrostatic Pressure and Temperature

Taking Quinazoline as a General Support-Nog to Design Potent and Selective Kinase Inhibitors: Application to FMS-like Tyrosine Kinase 3

Synthesis and biological evaluation of novel neamine-nucleoside conjugates potentially targeting to RNAs

A steered molecular dynamics method with adaptive direction adjustments

A theoretical study of thiophenic compounds adsorption on the cation-exchanged Y zeolites