位置：成果数据库 > 期刊 > 期刊详情页
Density functional theoretical study on attachment sites of Mg2+ and Ca2+ and metal ion affinity to
  • ISSN号：1040-0400
  • 期刊名称：Structural Chemistry
  • 时间：0
  • 页码：541-548
  • 语言：英文
  • 相关项目：高温高压下炸药RDX和HMX初始反应动力学过程研究
作者： Cheng, Xinlu|Su, Xinfang|Chen, Hengjie|Zhao, Xingwen|
同期刊论文项目
高温高压下炸药RDX和HMX初始反应动力学过程研究
期刊论文 122
同项目期刊论文
The structure and thermodynamic properties of zinc oxide with wurtzite and rocksalt structure under
The structure and potential energy function of AlOH (C-S, X-1 A')
Isotope effect in collision between helium atom and hydrogen bromide molecule
Analytical potential energy function for the electronic states (2)Pi(1/2) and (2)Pi(3/2) of O-2(x) (
Correlation between the bond dissociation energies and impact sensitivities in nitramine and polynit
Elasticity properties of the low-compressible material ReB2
Density functional theory study of the energy transfer rates, molecular size, and atomization energi
Correlation between energy transfer rate and atomization energy of some trinitro aromatic explosive
Electronic excitation in an Ar7+ ion traversing a graphene sheet: Molecular dynamics simulations
Testing the numerical stability of time-dependent density functional simulations using the Suzuki-Tr
Calculating interaction between a highly charged high-speed ion and a solid surface
Ne-HF体系的相互作用势及散射截面的密耦计算
线性分子C_3的解析势能函数
α-ZnP_2物态方程的密度泛函理论研究
H离子和电子在材料Pm、Nd和Sm中的电离阻止本领
硼酸盐晶体Li_4CaB_2O_6的从头计算研究(英文)
2,4,6-TNT晶体电子结构的密度泛函理论研究
DFT studies on the thermodynamic properties of Na2Ti3O7 under high temperature and high pressure
Structural and electronic properties of 2,4,6-trinitrophenol (TNP)
A first-principles investigation on the hydrogen bond interaction in DATB
Finite Size Effect in Path Integral Monte Carlo Simulations of He-4 Systems
A DFT study on the electronic structure for iridium nitride under high pressure
Structural, electronic properties and chemical bonding of borate Li4CaB2O6 under high pressure: an a
The structure and potential energy function of SiOH and HSiO
Electronic structure and hydrogen bond in the crystal of paracetamol drugs
Ne-HF散射的非弹性分波截面
BeH~+,BeD~+和BeT~+离子基态(X~1Σ~+)的结构与光谱常数的研究
SiH_n(n=1-4)和Si_2H_n(n=2-6)的结构和光吸收谱第一性原理研究
Zn原子位置对ZnO晶体电子结构的影响
Structural Properties of Nitromethane Molecular Crystal under High Pressure: An ab initio Investigat
Structure and analytic potential energy function for the ground state of SiF2 molecule
First-principle Calculations of Structures and Photoabsorption Spectra of Neutral and Anionic Boron
Molecular Dynamics Simulations for Melting Temperatures of SrF2 and BaF2
Photoabsorption Spectra of Si-n and SinO (n <= 5)
First-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N
Bond covalency and electronic structure of CaB2O4(III) crystal
Theoretical Study on the Structural and Electronic Properties of Thiocarbamide Hydrochloride
Effect of Ring Annelation on Cations [M = H+, Li+, Na+, K+, Be2+, Mg2+, and Ca2+]center dot center d
Theoretical investigation on structure and properties of 2,4,5-trinitroimidazole and its three deriv
First-principles study of the structural and electronic properties of the alpha modification of zinc
Study on the high temperature line intensities of the symmetric-top molecule NH3
Quantum chemical study on nitroimidazole, polynitroimidazole and their methyl derivatives
Inelastic partial cross sections for scattering of HF by neon
Electronic, thermodynamic and elastic properties of pyrite RuO2
Hydrogen binding property of Co- and Ni-based organometallic compounds
Modulation of alternating electric field inside photoexcited carbon nanotubes
Band Gaps and the Possible Effect on Impact Sensitivity for Some Nitro Aromatic Explosive Materials
First Principles Study on the Structure and Electronic Properties of 2-Nitrimino-1-nitroimidazolidin
PCM study of the solvent and substituent effects on bond dissociation energies in O-nitrosyl carboxy
Correlation between normal mode vibrations and impact sensitivities of some secondary explosives
Theoretical study of the effect of potential models on scattering cross sections for He-HF system
The molecular structure and analytical potential energy function of HCO (X-2 A ')
The influence of the CCSD (T) potential energy surface of the Ne-HBr complex on rotationally inelast
Potential energy surfaces of nitrogen dioxide for the ground state
High temperature spectrum for nu(3) band of carbon dioxide
Partial wave cross sections for collisions between helium atoms and hydrogen halide molecules
Theoretical studies of C-NO2 bond dissociation energies for chain nitro compounds
Structural and electronic properties of Sr(N-3)(2) under pressure
Theoretical studies on heats of formation for some thiol compounds by density functional theory and
Influence of new interaction potential on MD simulation of MgSiO3 perovskite thermodynamic propertie
The structure and potential energy function of LiO2 (C-2V, X(2)A(2)) molecule
Theoretical study of the potential energy surface and differential scattering cross sections of He-H
He-HF体系势能模型对散射截面影响的理论研究
对一些叠氮化合物的叠氮自由基键离解能的计算
He-HI复合物势能面及微分散射截面的理论研究
LiO_2(C_(2V),X~2A_2)分子的结构与势能函数
Ne-HBr复合物CCSD(T)势能面对转动非弹性分波截面的影响
几种硝基苯类炸药在外电场作用下的分子特性
~(12)CH分子基态(X~2Π)的结构与势能函数
He-HCl势能模型对散射截面影响的比较研究
高山红景天中C_(24)H_(30)O_8成分结构和性质的密度泛函研究(英文)
HNO分子基态的结构与解析势能函数研究
氦同位素被氟化氢散射角分布的计算
He同位素与HBr碰撞对分波截面的影响
氦原子与氟化氢分子碰撞的同位素效应
双源超声雾化热解喷涂仪研制
LiBe＋分子基态及其低电子激发态
KH（KD）分子基态（X^1Σ^＋）的结构与势能函数研究
Ti3SnC2电子结构的第一性原理研究
饱和烷烃分子C_nH_（2n＋2）（n=4-6）的电子动量光谱
NaC分子基态及其低电子激发态
液态^4He系统对关联函数的路径积分蒙特卡罗模拟
He原子与HI分子碰撞截面的密耦计算
XF_3（X=N,P,As）价层电离势的运动方程耦合团簇理论计算
PtN_2的结构和力学性质的第一性原理计算
Al和N共掺p型Zn1-xMgxO电子结构的第一性原理计算
AlOH（CS,X^1A′）分子的结构与势能函数
SiOH和HSiO分子的结构与势能函数
Al和N共掺对Zn1-xMgxO光学性质的影响
SiF2基态分子的结构与势能函数
对称陀螺分子NH3的高温谱线强度研究
He同位素原子与HBr分子碰撞的微分截面
BeO分子在不同方向外电场中的能量和光谱
He-HI碰撞的转动激发分波截面
LiC分子基态及其低电子激发态的多参考组态相互作用方法研究
LiO2（C2V,X^2A2）分子的结构与势能函数
CH3自由基的v2和v3基带在高温下的谱线强度
富氮杂环（C17N10O2）的结构与光谱研究
RDX冲击热解形成富氮团簇结构的稳定性分析
阳离子SiX^＋（X=F,Cl,S,P,Br）分子光谱和分子特性的理论研究
He-HBr碰撞分波截面的量子力学计算
自由基C4的v1，v2，基带在高温下的线强度
The effect of the attractive well of the potential energy surface for Ne-HC1 on rotationally inelastic partial wave cross sections
SiHn（n=1-4）和Si2Hn（n=2-6）的结构和光吸收谱第一性原理研究
Electronic structure and optical properties of rutile RuO2 from first principles
The molecular structure and analytical potential energy function of HCO （X^2A＇）
20～6000K温度范围内二氧化碳配分函数的计算
SrF2和BaF2熔化温度的分子动力学模拟
氩等离子体自由-自由吸收系数的研究
Calculated cross sections for the single ionization of atoms （N, Cu, As, Se, Sn, Sb, Te, I, Pb）by electron impact
多硝基苯酸酯炸药分子键离解能与撞击感度关系研究
The KLL dielectronic recombination processes for highly charged krypton, iodine and barium ions
BeH＋，BeD＋和BeT＋离子基态（X1∑＋）的结构与光谱常数的研究
High Temperature Spectrum for v3 Band of Carbon Dioxide
高山红景天中C24H30O8成分结构和性质的密度泛函研究
Partial wave scattering cross sections for He-HBr collision
基于Ne—HBr从头算CCSD（T）势的散射截面
Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 （x=＋1, -1）
^12CH分子基态（X^2Π）的结构与势能函数
Isotope effect in collision between helium atom and hydrogen bromide molecule
Potential energy surfaces of ozone in the ground state