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浏览/检索结果: 共12条，第1-10条 帮助 限定条件 发表日期：2013    专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     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 The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions 期刊论文 physical chemistry chemical physics, 2013 Maza, Julio R.; Jenkins, Samantha; Kirk, Steven R.; Anderson, James S. M.; Ayers, Paul W. 收藏  |  浏览/下载：6/0  |  提交时间：2015/11/11 CORRELATED MOLECULAR CALCULATIONS  DENSITY-FUNCTIONAL THEORY  GAUSSIAN-BASIS SETS  AB-INITIO METHODS  ANO BASIS-SETS  QUANTUM TOPOLOGY  CHARGE-DISTRIBUTIONS  ELECTRONIC-STRUCTURE  ENERGY DENSITY  WAVE-FUNCTIONS   Angular-Resolved Magnetometry Beyond Triclinic Crystals: Out-of-Equilibrium Studies of Cp*ErCOT Single-Molecule Magnet 期刊论文 chemistry a european journal, 2013 Boulon, Marie-Emmanuelle; Cucinotta, Giuseppe; Liu, Shan-Shan; Jiang, Shang-Da; Ungur, Liviu; Chibotaru, Liviu F.; Gao, Song; Sessoli, Roberta 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 ab initio calculations  anisotropy  lanthanides  magnetic properties  molecular design  LANTHANIDE COMPLEXES  GROUND-STATE  ION MAGNETS  SPIN  ANISOTROPY  RELAXATION  DESIGN  SYSTEM  MOMENT  SERIES   Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations 期刊论文 journal of the american chemical society, 2013 Li, Ren-Zhong; Liu, Cheng-Wen; Gao, Yi Qin; Jiang, Hong; Xu, Hong-Guang; Zheng, Wei-Jun 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/11 NAI(H2O)(N) PHOTODISSOCIATION DYNAMICS  CHLORIDE ION-PAIR  SODIUM-CHLORIDE  ALKALI-HALIDES  DISSOLVING MECHANISM  ELECTRON-AFFINITIES  INFRARED-SPECTRA  SEA-SALT  CLUSTERS  HYDRATION   Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations 期刊论文 结构化学, 2013 Qu Yu-Hui; Li Le-Min 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 spin crossover  DFT  vibrations and IR spectra  excited states and UV/vis absorption spectra  coupling constant values (J)  DENSITY-FUNCTIONAL THEORY  AB-INITIO  MAGNETIC INTERACTION  EXACT EXCHANGE  ENERGY  LIGHT  SUPERCONDUCTIVITY  APPROXIMATION  AROMATICITY  SPINTRONICS   Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations 期刊论文 结构化学, 2013 曲玉辉; 黎乐民 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 spin crossover  DFT  vibrations and IR spectra  excited states and UV/vis absorption spectra  coupling constant values(J)  DENSITY-FUNCTIONAL THEORY  AB-INITIO  MAGNETIC INTERACTION  EXACT EXCHANGE  ENERGY  LIGHT  SUPERCONDUCTIVITY  APPROXIMATION  AROMATICITY  SPINTRONICS   Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations 其他 2013-01-01 Cai, Yunfeng; Bai, Zhaojun; Pask, John E.; Sukumar, N. 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/10 Hybrid preconditioning  Iterative diagonalization  Ill conditioned GHEP  Steepest descent method  Electronic structure calculation  FINITE-ELEMENT-METHOD  DIFFERENCE-PSEUDOPOTENTIAL METHOD  DENSITY-FUNCTIONAL THEORY  INDEFINITE SYSTEMS  LINEAR-EQUATIONS  BASIS-SET  ACCELERATION  MATRICES   Understanding the Magnetic Anisotropy in a Family of N-2(3-) Radical-Bridged Lanthanide Complexes: Density Functional Theory and ab Initio Calculations 期刊论文 journal of physical chemistry a, 2013 Zhang, Yi-Quan; Luo, Cheng-Lin; Wang, Bing-Wu; Gao, Song 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/10 SINGLE-MOLECULE MAGNET  EXCHANGE COUPLING-CONSTANTS  GAUSSIAN-BASIS SETS  ATOMS LI  BEHAVIOR  BARRIER  SYSTEMS  KR   3d-4f Magnetic Interaction with Density Functional Theory Plus U Approach: Local Coulomb Correlation and Exchange Pathways 期刊论文 journal of physical chemistry a, 2013 Zhang, Yachao; Yang, Yang; Jiang, Hong 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/10 TRANSITION-METAL-COMPLEXES  TOTAL-ENERGY CALCULATIONS  SINGLE-MOLECULE-MAGNET  AB-INITIO CALCULATIONS  AUGMENTED-WAVE METHOD  COUPLING-CONSTANTS  ELECTRONIC-STRUCTURE  LDA+U METHOD  PBE0 MODEL  HUBBARD-U   The intrinsic conformational features of amino acids from a protein coil library and their applications in force field development 期刊论文 physical chemistry chemical physics, 2013 Jiang, Fan; Han, Wei; Wu, Yun-Dong 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/11 MOLECULAR-DYNAMICS SIMULATIONS  ALANINE-BASED PEPTIDES  GENERALIZED-ENSEMBLE SIMULATIONS  QUANTUM-MECHANICAL CALCULATIONS  RESIDUAL DIPOLAR COUPLINGS  POLYPROLINE-II STRUCTURE  SIDE-CHAIN  AB-INITIO  FOLDING SIMULATIONS  SECONDARY-STRUCTURE   Structure and properties of Mn4Cl9: An antiferromagnetic binary hyperhalogen 期刊论文 journal of chemical physics, 2013 Li, Yawei; Zhang, Shunhong; Wang, Qian; Jena, Puru 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/10 ELECTRON-BINDING ENERGIES  SUPERHALOGEN ANIONS X  AB-INITIO  PHOTOELECTRON-SPECTROSCOPY  IONIZATION-POTENTIALS  ALPHA-CALCULATIONS  PROPAGATOR THEORY  WAVE-FUNCTIONS  NEGATIVE-IONS  BASIS-SETS