欢迎您!
东篱公司
退出
申报数据库
申报指南
立项数据库
成果数据库
期刊论文
会议论文
著 作
专 利
项目获奖数据库
位置:
成果数据库
>
期刊
> 期刊详情页
Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various In
ISSN号:1674-0068
期刊名称:CHINESE JOURNAL OF CHEMICAL PHYSICS
时间:2011.12
页码:635-639
相关项目:自组装的理论与模拟
作者:
Zhou, Yu-wei|Zhang, Igor Ying|Wu, Jian-ming|Wu, An-an|Xu, Xin|
同期刊论文项目
自组装的理论与模拟
期刊论文 72
会议论文 9
著作 1
同项目期刊论文
A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-
Metal complexes as templates: syntheses, structures, and luminescent properties of two zinc phosphon
Prediction of a multiferroic state with large electric polarization in tensile-strained TbMnO3
Cu2Zn(Sn,Ge)Se4 and Cu2Zn(Sn,Si)Se4 Alloys as Photovoltaic Materials: Structural and Electronic Prop
XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures
A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spi
Construction of a parameter-free doubly hybrid density functional from adiabatic connection
Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Func
NO adsorption and transformation on the BaO surfaces from density functional theory calculations
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative s
Computer Simulation Studies of Aβ37–42 Aggregation Thermodynamics and Kinetics in Water and Salt Sol
Simple Theory for Salt Effects on the Solubility of Amide
Synthesis of Isoreticular Zinc(II)-Phosphonocarboxylate Frameworks and Their Application in the Frie
A flexible porous metal-azolate framework constructed by [Cu-3(mu(3)-OH)(mu(2)-O)(triazolate)(2)](+)
Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Ty
Simple Theoretical Model for Ion Cooperativity in Aqueous Solutions of Simple Inorganic Salts and It
Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(
Ion cooperativity and the effect of salts on polypeptide structure - a molecular dynamics study of B
A zinc(II) metal-organic framework based on triazole and dicarboxylate ligands for selective adsorpt
XYG3 型双杂化密度泛函方法新进展:从能量到能量的解析梯度
Microscopic Origin of the Deviation from Stokes–Einstein Behavior Observed in Dynamics of the KSCN A
Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fis
XO: An extended ONIOM method for accurate and efficient modeling of large systems
Solvothermal in situ synthesis of cyanide-containing ternary silver(I) coordination polymers and the
Oxidation Mechanism of Si(111)-7 x 7 by Water: A Theoretical Study
RRS-PBC: a molecular approach for periodic systems
Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid D
Single-Molecule Detection Reveals Knot Sliding in TrmD Denaturation
Self-stopping effects of lithium penetration into silicon nanowires
Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation,
新一代密度泛函方法XYG3
Two Novel Zinc(II) Metal-Organic Frameworks Based on Triazole-Carboxylate Shared Paddle-Wheel Units:
A new insight into the initial step in the Fischer-Tropsch synthesis: CO dissociation on Ru surfaces
Formation of acrylates from ethylene and CO<sub>2</sub> on Ni complexes: A mechanistic v
Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Wa
Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by
Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemic
Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations
Perturbative Treatment of Anharmonic Vibrational Effects on Bond Distances: An Extended Langevin Dyn
Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient photoelectrochemical water splitting
Robustness in protein folding as revealed by molecular dynamics simulations
分子模拟中的增强抽样方法
期刊信息
《化学物理学报》
中国科技核心期刊
主管单位:中国科协
主办单位:中国物理学会
主编:杨学明
地址:合肥中国科学技术大学
邮编:230026
邮箱:cjcp@ustc.edu.cn
电话:0551-3601122
国际标准刊号:ISSN:1674-0068
国内统一刊号:ISSN:34-1295/O6
邮发代号:26-62
获奖情况:
1998年获安徽省优秀科技期刊一等奖
国内外数据库收录:
俄罗斯文摘杂志,美国化学文摘(网络版),荷兰文摘与引文数据库,美国科学引文索引(扩展库),英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊(2004版),英国英国皇家化学学会文摘,中国北大核心期刊(2000版)
被引量:4282