abInitio相关论文
Born-Oppenheimer近似是分子物理中最基本的近似，但对于电子运动和核运动耦合较强的体系，如具有Jahn-Teller效应，Renner-Teller效应的......
发生在核酸和蛋白质之间的相互作用对各种生命活动十分重要，这种作用主要依赖于核酸中的碱基与蛋白质之间氢键的形成和断裂。蛋白质......
利用密度泛函方法（PBE1PBE）研究了大肠杆菌中deformylase的反应机理和酶对离子的选择性,研究过程中采用了只包括酶活性中心的小模型......
Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst suppor
Ammonia (NH3) is one of the most important building blocks of the chemical industry and a promis-ing sustainable energy ......
Ab Initio Molecular Dynamics Simulation of Liquid Water with Fragment-based Quantum Mechanical Appro
In this study,we investigated the structural and dy-namical properties of liquid water by using ab initio molecular dyna......
Structural insights of catalytic intermediates in dialumene based CO2 capture:Evidences from theoret
CO2 capture is considered as one of the most ideal strategies for solving the environmental issues and against global wa......
Structural, elastic and electronic properties for M2XC (M=Ti and Cr, X=Ga and Al) phases from ab ini
The first-principles study of the structural,elastic and electronic properties of the M2XC phases depending on the type ......
Charge Separation and Optical Absorption ofGraphene Oxides by Ammonia Treatment as a Tunable Photoca
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Helium(He)behavior in metals has been a subject of both scientific interest and technological significance for decades.B......
Rational Materials Design by Materials Genome Approach and Its Application in Rechargeable Batteries
Materials design conventionally relies solely on the chemistry knowledge,experience and intuition of the researchers.Wit......
The ab initio density functional theory and molecular dynamic calculations are adopted to study the stability and the re......
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The thermodynamic description for the Ga-Ti system was updated using the calculation of phase diagrams (CALPHAD) approac......
The Nb-Zn system has been thermodynamically investigated within the CALPHAD approach by combining available experimental......
We construct a new interatomic potential for the NiTi alloy,consisting of the previously existing potentials for Ni ......
Vibrational contributions to the stability and migration of point defects in bcc irona first-princip
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Background: Antimicrobial peptides (AMPs) as evolutionarily conserved components of innate immune system protect aga......
The Theoretical studies for the bioactivity of the Erigeside I and its derivatives——The component of
In this paper,theoretical methods including QSAR and quantMm chemistry calculations were used to elucidate the relations......
采用量子化学ab initio HF和DFT B3LYP方法, 在考虑赝势双-ζ的LANL2DZ基组水平上对XAuPH3 (X = H, F, Cl, Br, I, CN, CH3)分别进......
本文用Li_7(4,3)-H和Li_9(5,4)-H小原子簇模拟氢原子在平坦金属锂(100)面吸附体系,取小基组作了各吸附位吸附势能曲线及相应分子轨......
本文用ab initio研究了簇合物HeLi~(n+)(n=0,1)的几何构型和成键性质.在MP2(FULL)/6-31G,水平优化所得HeLi~+的平衡键长为0.2062nm......
用ab initio分子轨道理论研究和确定HF对乙烯分子型加成反应的可能途径.考虑了二种可能的反应机制.其一为经过一个四中心过渡态,......
在Hellmann-Feynman(H-F)力的计算和分解基础上,依据静电力平衡原理,探讨了氟化氢分子中电荷分布的特点,论述了分子形成过程中氟的......
本文论述了Hellmann-Feynman力的ab initio计算的理论和公式,在前人工作的基础上依据LCAO-MO理论提出了分解电子力的公式.用我们编......
碱金属卤化物负离子(MX~-)具有非常特殊的电子结构和性质,它也为电子与闭壳层的强偶极分子相互作用提供一个极好的模型。曾有人用......
本文采用SCF MO ab initio法,用能量梯度优化(STO-3G和3-21G)给出了甲亚胺系列气态分子及有关离子的几何构型,研究了该系列分子的......
HNO和CH_2O可在λ_(EXC)≥645nm和λ_(EXC)=345 nm的光照射下,生成顺式和反式亚硝基甲醇。对于这个光反应,实验工作者提出了两种机......
一、引言 实验发现,固体表面上的缺陷,如台阶面或台阶边棱原子处的化学吸附特性和反应活性具有某些特殊性。很多情形下,金属表面......
对前人利用分子对称性简化分子积分计算之原理给予了严格的数学证明,并将利用分子局部对称性简化分子积分计算的方法在MQAB80 ab i......
一、引言 实验上发现,某些金属表面由于结炭生成石墨单原子层而使催化剂活性降低以致失效,但对其机理尚不清楚;另外,氢-石墨体系......
本文提出了几个模拟Li(100)—H吸附体系的原子簇模型,取极小原子基组,用ab initio方法计算了各种体系的吸附和表面扩散势能面,吸......
对丙醇质谱实验结果再次进行研究并根据量子化学计算结果进行解释 ,以 MP2 /6-3 1 G* * //UHF/6-3 1 G* * +ZPE基组对丙醇质谱涉及......
利用 B3LYP法在 6-31 1 +G* 水平上研究了 Na-噻吩体系可能存在的 3种 Na-噻吩复合物 A,B和 C分子结构 .结果表明 :Na-噻吩体系存......
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N-4-desmethylwyosine (dYt), a derivative of rare tricyclic nucleosides is probably a new member of Y-nucleosides found i......
用ａｂｉｎｉｔｉｏ计算Ｃｕｍｎ－ＣＯ（ｎ＝１，２；ｍ＝０，＋１）考虑了ＣＯ与Ｃｕｍ２（ｍ＝０，＋１）结合的端位和桥位两种构型，根据计算的结果得到Ｃｕｍ２（ｍ＝０，＋１）桥位吸附有利于ＣＯ的活化，是活性中心．
Cumn-CO (n = 1, 2; m = 0, +1) is......
采用规范不变原子轨道（ＧＩＡＯ）方法，对固体甘氨酸和赖氨酸分子的１３ＣＮＭＲ屏蔽张量进行ａｂｉｎｉｔｉｏ研究，找到了适合于较大的氨基酸的核屏蔽张量计算的基组，其计算值......
用从头算方法,取6-311G基组分别在HF和MP2水平上,计算研究了1H和2H四唑的4种一氯取代物的全优化几何构型和电子结构。4个化合物均......
对7个肼基四唑衍生物进行了HF／6－31G水平的几何构型全优化及MP2／6－31G／／HF／6－31G水平的总能量计算．结果表明，四唑环基本上取平面构型，肼基不与......
Ab initio calculation is carried out to study the different supposed mechanisms of DNA base alkylation by β-sulphate-ni......
用ｓｂ ｉｎｉｔｉｏ／有限场方法在４－３１Ｇ＋ｐｂ／ｐ水平上计算了三个环丁烯－１，２－二酮衍生物分子的偶极矩μ，线性极化率α，一阶超极化率β和二阶超极化率γ，计算表明，分子构型......
本文采用密度泛函方法（B3LYP）和组态相关方法（QCISD（T））优化计算了OD、OT、DT分子基态（X^2∏）的平衡结构、振动频率和离解能.根据原子分子......
在MP2水平上采用6-311G基组计算了van der Waals复合物X…H2O（X=Li,Na,K）的非线性光学性质（μ,α,β）,讨论了基组效应和电子相关效应对......
在ＲＨＦ／ＳＴＯ－３Ｇ和ＳＴＯ－３Ｇ＊水平上用ａｂｉｎｉｔｉｏＳＣＦ方法优化得到１，２－二硒方酸（３，４－二羟基－３－环丁烯－１，２－二硒酮）三种平面异构体的平衡几何构型，发现三种平面异构体中ＺＺ型是能量最低构象。用ａｂｉｎｉｔｉｏ数......
