机构

• 大连化学物理研究所 [6]
• 化学研究所 [4]
• 中国科学院大学 [2]
• 力学研究所 [1]
• 上海药物研究所 [1]
• 昆明植物研究所 [1]
• 更多

采集方式

• OAI收割 [21]
• iSwitch采集 [3]

内容类型

• 期刊论文 [24]

发表日期

• 2017 [2]
• 2016 [1]
• 2015 [2]
• 2013 [2]
• 2012 [2]
• 2011 [2]
• 更多

学科主题

• Chemistry [2]
• 物理化学 [2]
• Biochemist... [1]
• Spectrosco... [1]

筛选

浏览/检索结果: 共24条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序题名升序题名降序作者升序作者降序发表日期升序发表日期降序 Vapor-liquid coexisting morphology of all-atom water model through generalized isothermal isobaric ensemble molecular dynamics simulation 期刊论文  OAI收割 ACTA PHYSICA SINICA, 2017, 卷号: 66, 期号: 13 作者:  Yin Ling-Kang;  Xu Shun;  Jeong, Seongmin;  Jho, Yongseok;  Wang Jian-Jun   |  收藏  |  浏览/下载：28/0  |  提交时间：2018/05/25 Generalized Canonical Ensemble  Gas Liquid Transition  Gas Liquid Coexistence  Molecular Dynamics   Vibrational Signatures of Isomeric Lithiated N-acetyl-D-hexosamines by Gas-Phase Infrared Multiple-Photon Dissociation (IRMPD) Spectroscopy 期刊论文  OAI收割 JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 2017, 卷号: 28, 期号: 3, 页码: 539-550 作者:  Tan, Yanglan;  Zhao, Ning;  Stedwell, Corey N.;  Yu, Long;  Polfer, Nicolas C.   |  收藏  |  浏览/下载：13/0  |  提交时间：2020/12/09 Lithiated N-acetyl-D-hexosamine  IRMPD spectroscopy  Mass spectrometry  Vibrational signatures  Gas-phase conformations   Performances of Five Representative Force Fields on Gaseous Amino Acids with Different Termini 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 卷号: 29, 期号: 2, 页码: 179-186 作者:  Chen, Xin;  Lin, Zi-jing 收藏  |  浏览/下载：12/0  |  提交时间：2017/11/10 Conformation  Relative Energies  Correlation Coefficient  Hydrogen Bond  Molecular Mechanics   A Study of HCl Gas Adsorption/Desorption Properties of PNIPAM Brushes 期刊论文  OAI收割 MACROMOLECULAR THEORY AND SIMULATIONS, 2015, 卷号: 24, 期号: 5, 页码: 460-467 作者:  Zhao, Xin Jun;  Gao, Zhi Fu;  Jiang, Zhong Ying 收藏  |  浏览/下载：30/0  |  提交时间：2015/11/18 adsorption  hydrogen bonding  molecular theory  PNIPAM brushes   Effects of kinetic energy and collision gas on measurement of cross sections by Fourier transform ion cyclotron resonance mass spectrometry 期刊论文  OAI收割 international journal of mass spectrometry, 2015, 卷号: 378, 页码: 143-150 作者:  Yang, Fan;  Jones, Chad A.;  Dearden, David V. 收藏  |  浏览/下载：15/0  |  提交时间：2015/11/17 Collision cross section  Calibration  Kinetic energy  Fourier transform ion cyclotron resonance mass spectrometry   A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: Test of force field models and application to proteins in the AlkB family 期刊论文  OAI收割 journal of computational chemistry, 2013, 卷号: 34, 期号: 19, 页码: 1620-1635 作者:  Pang, Xueqin;  Han, Keli;  Cui, Qiang 收藏  |  浏览/下载：15/0  |  提交时间：2014/09/11 DNA repair enzymes  molecular dynamics  non-heme iron  crystal packing  protein-DNA interaction   Determining the absolute configuration of benzopyrenomycin by optical rotation, electronic circular dichroism, and population analysis of different conformations via DFT methods and experiments 期刊论文  OAI收割 TETRAHEDRON, 2013, 卷号: 69, 期号: 14, 页码: 3067-3074 作者:  Li, Qing-Ming;  Ren, Jie;  Zhou, Bei-Dou;  Bai, Bing;  Liu, Xin-Chun 收藏  |  浏览/下载：30/0  |  提交时间：2013/06/08 Absolute configuration assignment  DFT computation  Optical rotation  Electronic circular dichroism  Conformational analysis   Theoretical Determination of the Rate Coefficient for the HO2 + HO2 -> H2O2+O-2 Reaction: Adiabatic Treatment of Anharmonic Torsional Effects 期刊论文  OAI收割 journal of physical chemistry a, 2012, 卷号: 116, 期号: 9, 页码: 2089-2100 作者:  Zhou, Dingyu D. Y.;  Han, Keli;  Zhang, Peiyu;  Harding, Lawrence B.;  Davis, Michael J. 收藏  |  浏览/下载：22/0  |  提交时间：2015/11/09 Aquation and dimerization of osmium(II) anticancer complexes: a density functional theory study 期刊论文  OAI收割 rsc advances, 2012, 卷号: 2, 期号: 2, 页码: 436-446 作者:  Wang, Hanlu;  De Yonker, Nathan J.;  Gao, Hui;  Tan, Caiping;  Zhang, Xiting 收藏  |  浏览/下载：15/0  |  提交时间：2016/10/28 Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution 期刊论文  iSwitch采集 Journal of porphyrins and phthalocyanines, 2011, 卷号: 15, 期号: 3, 页码: 202-210 作者:  Liu, Ji-Feng 收藏  |  浏览/下载：22/0  |  提交时间：2019/05/09 Chlorophyll a  Solvent effect  Excited states  Hydrogen bonding  Coordination  Dynamics