Initio相关论文
Insights into the adsorption/desorption of CO_(2) and CO on single-atom Fe-nitrogen-graphene catalys
Single-atom metal-nitrogen-graphene(M-N-Gra) catalysts are promising materials for electrocatalytic CO2 reduction reacti......
Ab initio calculation is carried out to study the different supposed mechanisms of DNA base alkylation by [β-sulphate-n......
The theoretical study of reaction between PH2 and NO on the ground state potential energy surface is reported by using m......
In separation processes,hydrogen bonding has a very significant effect on the efficiency of isolation of acetic acid (HO......
In the reaction cycle for methanol carbonylation catalyzed by Rh complex, the structure geometries of the reactant, inte......
We report ab initio UMP2 calculations of the reaction of CN with HNCO using 6-311G(d,p) basis sets.The obtained results ......
The mechanisms of theion reaction of alkylidenegermylene with oxirane and thiirane have been characterized detail in usi......
Various possible isomers of LiSiF<sub>3</sub> system and isomerization between them have been studied at G2（MP2） level usi......
The open-close mechanism of M2 channel protein in influenza A virus:A computational study on the hyd
The M2 protein from influenza A virus is a tetrameric ion channel. It was reported that the permeation of the ion channe......
Prediction of adsorption of small molecules in porous materials based on ab initio force field metho
Computational prediction of adsorption of small molecules in porous materials has great impact on the basic and applied ......
An accurate three-dimensional potential energy surface(PES) for the He-Na2 van der Waals comple was calculated at the co......
The smallest molecules up to date containing a D5h pentacoordinate planar carbon (PPC) atom, CBe5 and CBe54-, are presen......
Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying exc
The calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states o......
Ionic dissociations of chlorosulfonic acid in microsolvated clusters: A density functional theory an
Ionic dissociation of chlorosulfonic acid (HSO3Cl) in the molecular clusters HSO3Cl-(H2O)n (n = 1-4) and HSO3Cl-NH3-(H2O......
A density functional and ab initio theory investigation on M@B9 and M@B10 molecular wheels containing planar nona-and de......
An ab initio theoretical investigation has been performed on planar or quasi-planar octa-and ennea-coordinate Al and Ga ......
［1］Wang En′ge, Atomic-scales study of kinetics in film growth, Progress in Physics (in Chineses), 2003, 23(1): 1-61.［2］Harr......
It has been proved by ab initio calculation and theoretical analysis that there exist [N2]2--N2 molecular dimers with D2......
采用ａｂｉｎｉｔｉｏＣＩ方法对ＬｉＢ的激发态进行了计算，其势能曲线表明ａΠ，１Π和１Σ＋态均对应于原子基态解离遂道，（２）１Σ＋对应于原子激发态解离遂道，这些态都是束缚态，３Π......
Transition metal oxide cathodes such as layered Li Co O2,spinel Li Mn2O4and olivine Li Fe PO4 have been commercialized f......
首次提出Ⅰ～Ⅵ族元素组合ＮａＳ新型激光介质的构想，并采用量子化学从头计算法计算了ＮａＳ的Ｘ２Π、Ａ２Σ＋、Ｂ２Σ－、Ｃ４Σ－、Ｄ４Π态的势能曲线，证实了ＮａＳ的存在，获得了......
对ＰＨｎ、ＰＨ＋ｎ（ｎ＝１～３）及其一些构型反转过渡态的几何构型用ＭＰ２（ｆｕｌ）／６－３１Ｇ（ｄ，ｐ）解析梯度方法优化，同时在该级别上计算了分子振动频率和零点振动能。在此基础上，分别采用Ｇａｕｓｓｉａｎ－９４程......
用ａｂｉｎｉｔｉｏＭＯ方法，在ＭＰ２（ｆｕｌ）／６３１１Ｇ水平下，全优化计算了叠氮化钠（ＮａＮ３）分子的线状和环状两种稳定构型及其转化过渡态的几何参数、电荷分布、分子总能量和振动频......
用有限场（ＦＦ）方法在４－３１Ｇ＋２ｐ２ｄ水平上研究了外加电场强度对尿素分子的偶极矩，极化率，一阶超极化率，二阶超极化率的影响。计算发现，要获得上述性质的稳......
采用ａｂｉｎｉｔｉｏＣＩ方法对ＬｉＢ的激发态进行了计算，其热能曲线表明ａΠ，Π和＾１Σ＾＋态均对应于原子基态解离遂道，（２）＾１Σ＾＝对应于原子激发态解离隧道，这些态都是束缚态，＾３Π......
ＴｈｅｒｍｏｄｙｎａｍｉｃＰｒｏｐｅｒｔｉｅｓｏｆｔｈｅＣｈａｒｇｅ┐ｄｅｎｓｉｔｙ┐ｗａｖｅＴｒａｎｓｉｔｉｏｎｉｎＰｏｔａｓｉｕｍＢｌｕｅＢｒｏｎｅＳｈｉＪｉｎｇ，ＸｉａＨａｉｂｏ，ＴａｎｇＷｕｆａｎｇ，ＴｉａｎＤｅｃｈｅｎｇＤｅｐａｒｔｍｅｎｔ.........
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用ZINDO/1和ab initio/STO-6G*方法,对C3H6、G3H8与AgCl、CuCl间的吸附态优化构型、原子净电荷、吸附能、前沿轨道能量作了计算.计......
本文分析了经典分子动力学(Molecular Dynamics)技术在模拟厚度在纳米量级的单晶硅薄膜平行于薄膜平面方向的热导率时出现的用难,......
分别在MP2/3-21G**、CCSD(T)/3-21G**∥MP2/3-21G**和B3LYP/3-21G**3种水平上,计算研究了气相反应Cl2+2HI=2HCl+I2的机理,求得一系......
The hydrated-proton structure is critical for understanding the proton transport in water.However,whether the hydrated p......
本文应用相对论赝势ab initio的方法,系统地研究了三卤化硼与卤素负离子反应生成的四卤化硼负离子的几何结构,并预测了BX<sub>4</s......
采用ab initio量子化学方法和定量构效关系（QSAR）研究等理论方法，对灯盏花苷Ⅰ及其衍生物的结构和生物活性的关系进行了探讨。在6-31G......
4-氟苯甲醛酪氨酸席夫碱（4-FT）由4-氟苯甲醛和L-酪氨酸钾盐在室温条件下反应制得，4-FT的结构通过1HNMR，FTIR和Raman测试得到确认。分别......
应用Gaussian09程序，在MP2／6—311＋G（2d，2p）理论水平下，对CH3F和H2O反应体系的反应机理进行研究，发现2个反应通道，通道1是CH，F和H：O首先形成复......
内旋转势垒是关于分子内相互作用研究中的一重要课题。由于乙烷是含C—C单键(转轴)的最简单分子,因而被研究得最多。1937年Pitzer......
A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and u......
Volatilization behaviors of molybdenum and sulfur in vacuum decomposition of molybdenite concentrate
Thermodynamic calculation, ab initio molecular dynamics (AIMD) and vacuum decomposition experiments were performed to st......
对三种二氨基二硝基乙烯同分异构体进行了HF/6-31G**水平、DFT-B3LYP/6-31G**水平的几何全优化以及MP2/6-31G**//HF/6-31G**水平的......
建立了计算多氯联苯辛醇/水分配系数的数学表达式.用ab initio方法计算体系的能量,进一步计算了辛醇/水分配系数.结果表明:多氯联......
In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxi......
分别利用两种方法合成2-甲基-6-二乙胺基乙氧基-3(2H)-哒嗪酮,用1H NMR,IR,UV和MS进行结构表征.利用ab initio HF和密度泛函理论(D......
运用量子化学从头算ab initio HF方法对聚对苯撑乙烯齐聚物及其衍生物的几何结构进行了优化,分析了前线分子轨道成分,确认了电子光......
用自旋非限制性二阶微扰方法(UMP2),标准6-311G**基，优化得到了含氦簇合物离子He-NC2+的7个不同的几何构型，计算得到了它们的谐振动......
