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浏览/检索结果: 共7条，第1-7条 帮助 限定条件 发表日期：2016     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Multiscale Simulations on Spectral Tuning and the Photoisomerization Mechanism in Fluorescent RNA Spinach 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 卷号: 12, 期号: 11, 页码: 5453-5464 作者:  Chung, Lung Wa;  Li, Xin;  Li, Guohui 收藏  |  浏览/下载：18/0  |  提交时间：2019/06/20 Recent developments in the ABINIT software package 期刊论文 COMPUTER PHYSICS COMMUNICATIONS, 2016, 卷号: 205, 页码: 106-131 作者:  Gonze, X.;  Jollet, F.;  Araujo, F. Abreu;  Adams, D.;  Amadon, B. 收藏  |  浏览/下载：27/0  |  提交时间：2018/07/30 First-principles calculation  Electronic structure  Density Functional Theory  Many-Body Perturbation Theory   Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation 期刊论文 AMERICAN MINERALOGIST, 2016, 卷号: 101, 期号: 1-2, 页码: 277-288 作者:  Xiong, Zhihua;  Liu, Xi;  Shieh, Sean R.;  Wang, Sicheng;  Chang, Linlin 收藏  |  浏览/下载：22/0  |  提交时间：2017/11/27 beta-Ca2SiO4  compressibility  entropy  heat capacity  larnite  thermal expansivity  thermal Grilneisen parameter  thermodynamic property   Some thermodynamic properties of larnite (beta-Ca2SiO4) constrained by high TIP experiment and/or theoretical simulation 期刊论文 AMERICAN MINERALOGIST, 2016 Xiong, Zhihua; Liu, Xi; Shieh, Sean R.; Wang, Sicheng; Chang, Linlin; Tang, Junjie; Hong, Xinguo; Zhang, Zhigang; Wang, Hejing 收藏  |  浏览/下载：9/0  |  提交时间：2017/12/03 beta-Ca2SiO4  compressibility  entropy  heat capacity  larnite  thermal expansivity  thermal Grilneisen parameter  thermodynamic property  EARTHS LOWER MANTLE  EQUATION-OF-STATE  X-RAY-DIFFRACTION  DICALCIUM SILICATE  PHASE-TRANSFORMATIONS  HIGH-TEMPERATURE  CASIO3 SYSTEM  CALCIUM ORTHOSILICATE  AMBIENT-TEMPERATURE  THERMAL-EXPANSION   Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  COUPLED-CLUSTER METHOD  MULTIREFERENCE PERTURBATION-THEORY  MOLECULAR-EXCITATION ENERGIES  LINEAR-RESPONSE THEORY  WAVE-FUNCTION  PEPTIDE RADICALS  PROGRAM PACKAGE  ORBITAL THEORY  SPIN-DENSITY   Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2016 Liu, Lihong; Liu, Jian; Martinez, Todd J. 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 POTENTIAL-ENERGY SURFACES  EXCITED-STATE DYNAMICS  MULTICONFIGURATIONAL PERTURBATION-THEORY  RETINAL CHROMOPHORE MODEL  DENSITY-FUNCTIONAL THEORY  MOLECULAR-ORBITAL METHODS  MOTION COUPLED-CLUSTER  CONICAL INTERSECTIONS  PENTADIENIMINIUM CATION  QUANTUM-CHEMISTRY   First-principles study of relative stability of rutile and anatase TiO2 using the random phase approximation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016 Cui, Zhi-Hao; Wu, Feng; Jiang, Hong 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 DIELECTRIC-CONSTANT  PERTURBATION-THEORY  TRANSFORMATION  CRYSTAL  ENERGY  PHOTOCATALYSIS  POLYMORPHS  ENERGETICS  PRESSURE  EXCHANGE