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北京大学 [116]

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期刊论文 [87]

会议论文 [4]

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限定条件	专题：北京大学第一署名单位第一作者单位通讯作者单位

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	Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Li, Hongyang; Liu, Wenjian; Suo, Bingbing 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 HARTREE-FOCK ORBITALS ELECTRONIC-STRUCTURE CALCULATIONS CONSISTENT-FIELD METHOD BASIS-SETS AB-INITIO QUANTUM-MECHANICS WANNIER FUNCTIONS ELONGATION METHOD EFFICIENT METHOD PROGRAM PACKAGE
	Combining the spin-separated exact two-component relativistic Hamiltonian with the equation-of-motion coupled-cluster method for the treatment of spin-orbit splittings of light and heavy elements 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017 Cao, Zhanli; Li, Zhendong; Wang, Fan; Liu, Wenjian 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 MOLECULAR QUANTUM-MECHANICS ANO BASIS-SETS CONFIGURATION-INTERACTION WAVE-FUNCTIONS FOCK-SPACE PROGRAM PACKAGE SHELL SYSTEMS DENSITY STATES CHEMISTRY
	Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories 期刊论文 ACS CENTRAL SCIENCE, 2017 Zhang, Jun; Zhang, Zhen; Yang, Yi Isaac; Liu, Sirui; Yang, Lijiang; Gao, Yi Qin 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 CHEMICAL-REACTIONS CLAISEN REARRANGEMENT TRANSITION-STATES ORGANIC-SYNTHESIS IN-WATER ISOMERIZATION MECHANICS BARRIER PROTEIN MOTION
	Heat jet approach for finite temperature atomic simulations of triangular lattice 期刊论文 COMPUTATIONAL MECHANICS, 2017 Liu, Baiyili; Tang, Shaoqiang; Chen, Jun 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 Thermostat Atomic simulation Finite temperature Boundary condition MOLECULAR-DYNAMICS CONDUCTION BATH
	Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Park, Hahnbeom; Bradley, Philip; Greisen, Per, Jr.; Liu, Yuan; Mulligan, Vikram Khipple; Kim, David E.; Baker, David; DiMaio, Frank 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 FORCE-FIELD SIDE-CHAIN DYNAMICS SIMULATIONS PROTEIN SIMULATIONS POTENTIAL FUNCTIONS LIQUID WATER PREDICTION MODEL SOLVENT SPECIFICITY
	Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2016 Liu, Jian; Zhang, Zhijun 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 POLYMER MOLECULAR-DYNAMICS TIME-CORRELATION-FUNCTIONS BACKWARD SEMICLASSICAL DYNAMICS VIBRATIONAL-ENERGY RELAXATION RELATE 2 SETS CONDENSED-PHASE STATISTICAL-MECHANICS QUANTUM SIMULATION LIQUIDS
	Graphene Mesh on Molten Glass for Transparent Heating Devices 其他 2016-01-01 - 收藏 \| 浏览/下载：9/0 \| 提交时间：2017/12/03 Graphene glass Molten glass Graphene mesh Transparent heating device Graphene glass Molten glass Graphene mesh Transparent heating device
	Big picture of relativistic molecular quantum mechanics 期刊论文 NATIONAL SCIENCE REVIEW, 2016 Liu, Wenjian 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/04 relativistic quantum mechanics quantum electrodynamics relativistic Hamiltonian electron correlation magnetic property DENSITY-FUNCTIONAL THEORY COMPLEX-COORDINATE ROTATION ORDER REGULAR APPROXIMATION EXCITATION-ENERGIES NMR PARAMETERS HYLLERAAS-CI ELECTRON SYSTEMS HAMILTONIANS CHEMISTRY
	Bending response of single layer MoS2 期刊论文 NANOTECHNOLOGY, 2016 Xiong, Si; Cao, Guoxin 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 molecular simulation bending behavior monolayer MoS2 ELASTIC PROPERTIES MOLECULAR-DYNAMICS TRANSISTORS NANOTUBES GRAPHENE HETEROSTRUCTURES ELECTRONICS RIGIDITY
	Investigation of the thermo-mechanical behavior of neutron-irradiated Fe-Cr alloys by self-consistent plasticity theory 期刊论文 JOURNAL OF NUCLEAR MATERIALS, 2016 Xiao, Xiazi; Terentyev, Dmitry; Yu, Long; Bakaev, A.; Jin, Zhaohui; Duan, Huiling 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 Iron alloys Irradiation effect Defects Continuum mechanics model Mechanical behavior POSITRON-ANNIHILATION SPECTROSCOPY CENTERED-CUBIC IRON TEM IN-SITU BCC IRON MOLECULAR-DYNAMICS EDGE DISLOCATION MODEL ALLOYS FERRITIC/MARTENSITIC STEELS MECHANICAL-PROPERTIES LOCALIZED DEFORMATION

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