The partitioning'/>
机译:量子机械/分子机械水平在水和氯仿中计算溶剂化的有效策略
State Key Laboratory of Precision Spectroscopy School of Physics and Materials Science East China Normal University Shanghai 200062 China;
State Key Laboratory of Precision Spectroscopy School of Physics and Materials Science East China Normal University Shanghai 200062 China;
State Key Laboratory of Precision Spectroscopy School of Physics and Materials Science East China Normal University Shanghai 200062 China;
State Key Laboratory of Precision Spectroscopy School of Physics and Materials Science East China Normal University Shanghai 200062 China;
Q-Chem Inc. 6601 Owens Drive Suite 105 Pleasanton California 94588 United States;
The Computer Center School of Computer Science and Software Engineering East China Normal University Shanghai 200062 China;
The Computer Center School of Computer Science and Software Engineering East China Normal University Shanghai 200062 China;
Laboratory of Computational Biology National Institutes of Health National Heart Lung and Blood Institute 5635 Fishers Lane T-900 Suite Rockville Maryland 20852 United States;
State Key Laboratory of Precision Spectroscopy School of Physics and Materials Science East China Normal University Shanghai 200062 China;
机译:量子机械/分子机械水平在水和氯仿中计算溶剂化的有效策略
机译:结合能量表示理论的新型量子力学/分子力学方法:通过超临界水中质子转移促进贝克曼重排的自由能计算
机译:结合能量表示理论的新型量子力学/分子力学方法:通过超临界水中的质子转移促进贝克曼重排的自由能计算
机译:高级量子机械计算超脱硫:能级,辐射和有限核尺寸效应
机译:一种扩展量子机械分子力学NWCHEM /琥珀界面,用于估计催化酶中的自由能量和确定反应路径:铜依赖性多糖单氧化酶催化的纤维素降解施用
机译:蛋白酶体肽代谢的基本反应途径:第一性原理量子力学/分子机械自由能计算的见解
机译:溶剂电子极化的量子力学/分子机械自由能的变分计算