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Journal of theoretical & computational chemistry

Journal of theoretical & computational chemistry

中文名称：理论与计算化学杂志

ISSN：0219-6336
出版周期：8 times a year

发文量：1044

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1.Computational studies of the Mn-4/Ca cluster in photosystem II

机译：照相系统II中Mn-4 / CA簇的计算研究
- 作者：Baituti Bernard
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第1期
2.A computational examination of the binding interactions of amyloid beta and human cystatin C

机译：淀粉样蛋白β和人胱酰胺C结合相互作用的计算检查
- 作者：Sharma Arun K.;Persichetti Joseph;Tale Ermin;Prelvukaj Gent;Cropley Tyler;Choudhury Rajib
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第1期
- Molecular docking;
- molecular dynamics;
- Alzheimer's disease;
3.Computational study on the mechanism of transition metal-catalyzed formation of highly substituted furo [3,4-d] [1,2] oxazines

机译：高转型金属催化形成机理的计算研究[3,4-D] [1,2]恶唑
- 作者：Gyamfi Abigail Owusuwaa;Yeboah Martin Amponsah;Tia Richard;Adei Evans
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第1期
- Furo 3;
- 4-d 1;
- 2 oxazine;
- 2-(1-alkynyl)2-alken-1-one;
- nitrone;
- 1;
- 3-dipolar cycloaddition;
- density functional theory;
- gold catalysis;
4.Comparison of X12Y12 (X = Al, B and Y = N, P) fullerene-like nanoclusters toward adsorption of dimethyl ether

机译：X 12 y12（X = Al，B和Y = N，P）富勒烯样纳米能器对二甲醚吸附的比较
- 作者：Rad Ali Shokuhi
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Dimethyl ether;
- nanocluster;
- semiconductor;
- adsorption;
- density functional theory;
5.Theoretical study on the effect of different pi-linker on the performance of sensitizer in carbazole-based dyes

机译：不同PI型染料敏化剂致敏剂效果的理论研究
- 作者：Guo Huixia;Xi Xiaohua;Yan Renxiang;Lu Xiaoquan
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Carbazole;
- pi-linker;
- sensitizers;
- pyridine;
- DSSCs;
- DFT;
6.Application of multireference linearized coupled-cluster theory to atomic and molecular systems

机译：多引用线性化耦合簇理论在原子和分子系统中的应用
- 作者：Yi Jiang;Chen Feiwu
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Multireference linearized coupled-cluster theory;
- basis-set extrapolation;
- electron affinity;
- proton affinity;
7.A theoretical study towards thermolysis process of thionesters and thiolesters

机译：尖头和硫醇甾体热解过程的理论研究
- 作者：Zhu Xun;Zhou Xiuqin;Xiang Dongsheng;Wu Ping
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- MP2/6-31G(d);
- thionester;
- thiolester;
- thermolysis;
8.A theoretical study of UV-Vis spectrum and antioxidant activity of chryso-obtusin

机译：抗纤维纤维和抗氧化素的理论研究Chryso-octusin
- 作者：Geng Song;Sang Xiaoli;Liu Xiaoqiang;Ren Yi;Xue Ying
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
9.Multiplicity results by shooting reproducing kernel Hilbert space method for the catalytic reaction in a flat particle

机译：通过拍摄晶粒中催化反应的再现核Hilbert空间方法的多重结果
- 作者：Azarnavid Babak;Shivanian Elyas;Parand Kourosh;Nikmanesh Soudabeh
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Catalytic reaction;
- flat particle;
- mass and heat transfer;
- multiple solutions;
- reproducing kernel Hilbert space method;
10.A modified Kardos equation for the thermal conductivity of refrigerants

机译：用于制冷剂的导热率的改进的Kardos方程
- 作者：Di Nicola Giovanni;Coccia Gianluca;Tomassetti Sebastiano
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Refrigerants;
- pure fluids;
- thermal conductivity;
- Kardos equation;
11.Computational identification of antibody epitopes of human papillomavirus 16 (HPV16) L1 proteins

机译：人乳头瘤病毒16（HPV16）L1蛋白的抗体表位的计算鉴定
- 作者：Tan Xin;Liu Na;Legge Fiona S.;Yang Minghui;Zeng Jun
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Computational epitope design;
- multiple copy simultaneous search;
- vaccines;
- antibody-antigen recognition;
12.Study of the microstructure and antibacterial properties of MgO with doped defects

机译：用掺杂缺陷的MgO微观结构和抗菌性能研究
- 作者：Zhang Dongyun;Lin Yaning;Song Shenhua;Zhang Peixin;Mi Hongwei
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第2期
- Functional materials;
- MgO;
- antibacterial;
- first-principles;
- defect;
13.The intramolecular hydrogen bond as a unit of molecular electronics: Molecular switching controlled by overcrowded intramolecular three-centered hydrogen bond

机译：分子内氢键作为分子电子单位：通过过度拥挤的分子内三中心氢键控制的分子切换
- 作者：Afonin Andrei V.;Vashchenko Alexander V.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Intramolecular hydrogen bond;
- three-centered hydrogen bond;
- ab initio calculations;
- QTAIM;
- molecular switch;
14.Solvent effects on cycloaddition reactions of potent spin-trapping probe N-tert-butylmethanimine N-oxide: A DFT study

机译：效率旋转探针N-叔丁基甲基亚胺N-氧化物的环加成反应的溶剂效应：DFT研究
- 作者：Acharjee Nivedita
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Nitrone;
- solvent polarity;
- transition state;
- activation energy;
15.A two-step mechanism in nucleation of solid silica from Fe-O-Si melt

机译：来自Fe-O-Si熔体的固体二氧化硅成核的两步机制
- 作者：Zhao Yang;Wang Guocheng;Tian Qianren;Wang Qi;Song Yulai
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Silica clusters;
- two-step nucleation;
- thermodynamics;
- Fe-O-Si melt;
16.Rotational excitations of diatomic molecule with delta potential barrier

机译：二醇潜在屏障的硅藻分子的旋转激发
- 作者：Lumb Sonia;Lumb Shalini;Prasad Vinod
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Diatomic molecule;
- Morse potential;
- Dirac delta interactions;
- alignment;
17.Explicitly correlated orbital optimized contracted pair correlation methods: Foundations and applications

机译：明确相关的轨道优化合同对相关方法：基础和应用
- 作者：Lasar Christian;Kluener Thorsten
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Pair correlation;
- contraction;
- local correlation;
- multi-reference;
- explicit correlation;
18.The studies on the physical and dissociation properties of chlorobenzene under external electric fields

机译：外电场氯苯物理和解离性能研究
- 作者：Lin Hua;Liu Yuzhu;Yin Wenyi;Yan Yihui;Ma Luwei;Jin Yaru;Qu Yingfei;Abulimiti Bumaliya
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Density functional theory;
- IR spectrum;
- potential energy curve;
- UV-vis absorption spectrum;
19.Molecular structure, spectroscopic and quantum chemical studies on benzoic acid and succinic acid co-crystals of 2-aminopyrimidine

机译：对苯甲酸和2-氨基嘧啶的苯甲酸和琥珀酸共晶的分子结构，光谱和量子化学研究
- 作者：Thangarasu S.;Siva V.;Athimoolam S.;Bahadur S. Asath
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Molecular geometry;
- vibrational analysis;
- TG/DTA;
- nonlinear optics;
- quantum chemical analysis;
20.Theoretical investigation of (tetrazine-3,6diyl) dihydrazinecarboxamide-based high-nitrogen-containing energetic macromolecules

机译：（四嗪-3,6diyl）二羟基己酰胺基高氮优质大分子的理论研究
- 作者：Devi Alka;Ghule Vikas D.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Macromolecules;
- explosives;
- high-energy materials;
- detonation;
- plasticizers;
21.Molecular dynamics simulation of N-octyl-N-quaternized chitosan derivatives as a drug carrier

机译：N-Octyl-N-季铵化壳聚糖衍生物作为药物载体的分子动力学模拟
- 作者：Tayyem Muna T.;Zughul Mohammad B.;Almatarneh Mansour H.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Molecular dynamics;
- chitosan;
- 10-Hydroxycamptothecin;
- quaternized octyl chitosan;
22.The capricious electrostatic force: Revealing the signaling pathway in integrin alpha 2-I domain

机译：反复无常的静电力：揭示整合素α-1域中的信号通路
- 作者：Jia Zhe;Li Lin;Peng Yunhui;Ding Feng;Alexov Emil
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Integrin;
- conformation change;
- signaling pathway;
- MM/PBSA;
- electrostatic;
23.Introduction to the special issue on advanced molecular simulations: Methods and applications

机译：先进分子模拟特殊问题简介：方法和应用
- 作者：Sarupria Sapna
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
24.Routine million-particle simulations of epoxy curing with dissipative particle dynamics

机译：耗散粒子动力学的环氧固化的常规百万粒子模拟
- 作者：Thomas Stephen;Alberts Monet;Henry Michael M.;Estridge Carla E.;Jankowski Eric
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Polymer;
- epoxy;
- high-throughput;
- DPD;
25.Alchemical free energy calculations and umbrella sampling with local molecular field theory

机译：炼金术自由能量计算与局部分子场理论的伞采样
- 作者：Remsing Richard C.;Weeks John D.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Mean field theory;
- solvation;
- density fluctuations;
- hydrophobic effects;
26.Hybrid Monte Carlo with LAMMPS

机译：Hybrid蒙特卡洛与leamps
- 作者：Guo Jingxiang;Haji-Akbari Amir;Palmer Jeremy C.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Hybrid Monte Carlo;
- free energy;
- nucleation;
27.Combining enhanced sampling with experiment-directed simulation of the GYG peptide

机译：结合增强的采样与玉米肽的实验导向模拟
- 作者：Amirkulova Dilnoza B.;White Andrew D.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Molecular dynamic;
- experiment-directed simulation;
28.Effect of molecular solvents of varying polarity on the self-assembly of 1-n-dodecyl-3-methylimidazolium octylsulfate ionic liquid

机译：不同极性的分子溶剂对1 - 十二烷基-3-甲基咪唑鎓磺酸盐离子液体自组装的影响
- 作者：Kapoor Utkarsh;Shah Jindal K.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Ionic liquids;
- nanosegregation;
- water;
- structure factor;
29.Macromolecular crowding effects in flexible polymer solutions

机译：柔性聚合物溶液中的大分子挤出效果
- 作者：Majumdar Bibhab Bandhu;Ebbinghaus Simon;Heyden Matthias
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Monte Carlo simulations;
- excluded-volume effects;
- free energy;
30.Nature of transients produced on hydrogen atom transfer from capsaicin

机译：辣椒素氢原子转移产生的瞬变的性质
- 作者：Joshi Ravi
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- Capsaicin;
- oxidation;
- transients;
- mechanism;
- density-functional-theory;
31.Geometry optimizations with the incremental molecular fragmentation method

机译：具有增量分子碎片方法的几何优化
- 作者：Meitei Oinam Romesh;Hesselmann Andreas
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- Molecular fragmentation;
- geometry optimization;
- polypeptide;
32.Experimental (FT-IR, Laser-Raman and NMR) and theoretical comparative study on 2-benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile, a potential bioactive agent

机译：实验（FT-IR，激光拉曼和NMR）和2-苄基磺酰基-4-戊酰-6-（苯磺酰基）嘧啶-5-腈，潜在的生物活性剂的理论对比研究
- 作者：Al-Wahaibi Lamya H.;Ozturk Nuri;Hassan Hanan M.;Sert Yusuf;El-Emam Ali A.;Al-Tamimi Abdul-Malek S.;Gokce Halil
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- DFT;
- vibrational wavenumbers;
- NMR shifts;
- HOMO and LUMO;
- pyrimidine;
33.Second-order nonlinear optical response of phenyl-substituted cationic BIS-cyclometalated iridium(III) complexes: Effect of different position

机译：苯基取代的阳离子双 - 环状丙啶（III）复合物的二阶非线性光学响应：不同位置的影响
- 作者：Wang Hui-Ying;Jing Li-Xue;Ye Jin-Ting;Wang Hong-Qiang;Qiu Yong-Qing
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- Cationic iridium complexes;
- nonlinear optical property;
- HOMO and LUMO energy gap;
- absorption spectra;
34.Long-range effect of a single mutation in spermine synthase

机译：精霉素合酶中单一突变的远程效应
- 作者：Peng Yunhui;Michonova Ekaterina
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
35.Effect of external electric field on the adsorption of ethylene oxide on pristine and Al-doped coronenes: A DFT study

机译：外部电场对原始和掺杂乙烯乙烯乙烯乙烯的影响：DFT研究
- 作者：Afshari Tooba;Mohsennia Mohsen
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- Ethylene oxide;
- coronene;
- DFT;
- external electric fields;
- gas sensor;
36.Theoretical insight into the structure and bonding characteristics of Bisphenol-A. QTAIM and NBO analyses

机译：对双酚-A的结构和粘合特性的理论洞察。 qtaim和nbo分析
- 作者：Al-Amri Aeshah H.;Elroby Shaaban A.;Hilal Rifaat H.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- Bisphenol-A (BPA);
- DFT;
- acid-base properties;
- QTAIM;
- NBO;
37.Fe-doped Bi4O5Br2 visible light photocatalyst: A first principles investigation

机译：Fe-Doped Bi4O5BR2可见光光催化剂：第一个原则调查
- 作者：Zhang Weibin;Zhu Gangqiang;Yang Woochul;Sun Qijun;Wu Qingfeng;Tian Yonghong;Zhang Zhijun;Zhang Shaolin;Cheng Shubo;Zhang Chuanzhao;Chen Shanjun;Zhang Fuchun
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第5期
- Density functional theory;
- Fe-doped;
- Bi4O5Br2;
- mechanism;
- photocatalysis;
38.Anharmonic effect of the unimolecular dissociation of Glycerol to Glycidol

机译：甘油单分子解离甘油醇对缩水甘油的影响
- 作者：Li Qian;Yao Li;Lin S. H.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第6期
- Unimolecular dissociation;
- rate constant;
- anharmonic effect;
- Rice-Ramsperger-Kassel-Marcus (RRKM) theory;
39.DFT studies on the diastereoselectivity of four-component Ugi reaction

机译：四组分UGI反应的DFT研究研究
- 作者：Sharifzadeh Elaheh Sadat;Shiraz Nader Zabarjad
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第6期
- DFT calculation;
- Ugi reaction;
- multicomponent reaction;
- Mumm rearrangement;
- diastereoselectivity;
40.Influence of spatial distribution of molecule on the switching behavior: A first-principles study

机译：分子空间分布对切换行为的影响：第一原理研究
- 作者：Yang Jingjuan;Han Xiaoxiao;Yuan Peipei;Bian Baoan;Liao Bin
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第6期
- Molecular switch;
- electronic transport;
- spatial distribution;
41.Pyrolysis of (thio)carbonates via computation analysis

机译：通过计算分析碳酸盐酸的热解
- 作者：Xia Jingjing;Asiri Abdullah M.;Alamry Khalid A.;Wu Ping;Huang Zhihao
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第6期
- Butene;
- MP2/6-31G(d);
- (thio)carbonate;
- regioselectivity;
42.A new way to recognize downhill folding based on generalized path length

机译：一种基于广义路径长度识别下坡折叠的新方法
- 作者：Jiang Xuewei;Wu Zhengwu;Fan Zhenyuan;Yin Junhua;Zheng Lu
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第4期
- Downhill folding;
- generalized path length;
- Markov Cluster (MCL) algorithm;
- folding network;
- folding pathway;
43.Special Issue on Computational Chemistry and Diseases

机译：计算化学与疾病的特刊
- 作者：Li Minghui
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第6期
44.CONSTRUCTING THE CRITICAL CURVE FOR A SYMMETRIC TWO-LAYER ISING MODEL

机译：构建对称双层刻度模型的临界曲线
- 作者：M. Ghaemi;B. Mirza;G. A. Parsafar
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第2期
- Ising model;
- critical temperature;
45.Umbrella inversion and structure of phosphorus-containing compounds: A quantum chemical study

机译：伞形反转和含磷化合物的结构：量子化学研究
- 作者：Al-Otaibi Jamelah S.;El Gogary Tarek M.;El-Demerdash Safinaz H.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第7期
- Inversion barrier;
- phosphorus-containing compounds;
- rate constant;
- ab initio;
- density functional theory;
46.Theoretical characterization of a highly electrophilic carbene

机译：高级电泳鼠的理论表征
- 作者：Uria JF;Ruiz J;Garcia-Granda S
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第3期
47.Relation between the NMR data and the pseudorotational free-energy profile for oxolane

机译：NMR数据与Oxolane的伪热能曲线之间的关系
- 作者：Plazinski Wojciech;Gaweda Karolina;Plazinska Anita
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第2期
- Furanoses;
- Karplus equation;
- ring conformation;
- population analysis;
- two-state model;
48.Basis set convergence of binding energy with and without CP-correction utilizing PBEO method: A benchmark study of X-2 (X = Ge, As, Se, Sc, Ti, V, Cr, Mn, Co, Cu, Zn)

机译：利用PBEO方法的X-2的基准研究（x = GE，SE，SC，TI，V，CR，MN，CO，CU，C CU，C CU，C CU，C CU，C CU，C CU，C CU，Zn）基础设定与CP校正的结合能量
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第8期
49.Tuning the optoelectronic properties of Benzo Thiophene (BT-CIC) based non-fullerene acceptor organic solar cell

机译：基于苯并噻吩（BT-CIC）的非富勒烯受体有机太阳能电池的光电性能
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第1期
- Organic solar cells;
- non-fullerene acceptor;
- theoretical studies;
- benzothiophene;
- opto-electronic properties;
50.Special Issue on Novel Methods in Computational Chemistry and their Applications to Biological Problems: Part 2

机译：关于计算化学的新方法及其在生物问题中的特刊：第2部分
- 作者：Li Lin
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第4期
51.A new semiclassical dynamics from the interaction representation

机译：来自交互式表示的新的半导体动态
- 作者：Schwartz SD
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第4期
- semiclassical;
- gaussian wavepacket;
- exact propagator;
- INITIAL-VALUE REPRESENTATION;
- WAVE MECHANICS;
- APPROXIMATION;
- SCHRODINGER;
- SCATTERING;
52.A computational grid system for quantum chemical calculations tested in a modeling of the Ge(001) surface

机译：用于在GE（001）表面的建模中测试的量子化学计算的计算网格系统
- 作者：Kwak J;Lee YS
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第1期
- computational Grid;
- cluster model of the surface;
- Ge(001) surface;
- acetylene on the Ge surface;
- ACETYLENE;
- DIMERS;
53.Revisiting the von Neumann-Wigner noncrossing rule and validity of a dynamic correlation diagram method

机译：重新审视von neumann-wigner非交叉规则和动态相关图方法的有效性
- 作者：Nohira Hiroyuki;Nohira Toshiyuki
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第2期
- Correlation diagram;
- Dewar benzene;
- femtosecond scale;
- noncrossing rule;
- uncertainty principle;
54.Effect of magnesium cluster size on Grignard reagent formation mechanism. A quantum-chemical study

机译：镁簇大小对格氏试剂形成机制的影响。量子化学研究
- 作者：Panteleev S. V;Belyaev S. N.;Ignatov S. K.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第7期
- Grignard reagent;
- clusters of magnesium;
- density functional theory;
55.Empirical methods for estimating the detonation properties of energetic TNAZ molecular derivatives

机译：估计能量TNAZ分子衍生物爆轰性能的实证方法
- 作者：Liu MH;Chen C;Hong YS
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第3期
- TNAZ molecular derivatives;
- group additivity approach;
- Kamlet-Jacobs equations;
- EXPLOSIVES;
- DENSITY;
- 1;
- 3;
- 3-TRINITROAZETIDINE;
56.A theoretical study on cyclometalated iridium (III) complexes by using a density functional theory

机译：利用密度函数理论，对环级素（III）复合物的理论研究
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第2期
- Cyclometalated iridium (III) complexes;
- NLO and OLED properties;
- molecular docking;
- computational chemistry;
57.Experimental FTIR and theoretical investigation of the molecular structure and vibrational spectra of acetanilide using DFT and dispersion correction to DFT

机译：用DFT和色散校正DFT的实验性FTIR和丙酮酰胺的分子结构和振动光谱的理论研究
- 作者：Umar Yunusa;Abu-Thabit Nedal;Jerabek Paul;Ramasami Ponnadurai
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第2期
- Acetanilide;
- FTIR;
- PED;
- vibrational spectra;
- HOMO and LUMO;
- EDA;
58.Modeling pKas of unfolded proteins to probe structural models of unfolded state

机译：展开蛋白质的PKA探讨展开状态的结构模型
- 作者：Tajielyato Nayere;Alexov Emil
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第4期
- Unfolded state;
- pKas;
- electrostatics;
- Poisson-Boltzmann;
- dielectric constant;
- conformations;
59.Tuning of optoelectronic properties of triphenylamines-based donor materials for organic solar cells

机译：用于有机太阳能电池的三苯胺的供体材料的光电性能调整
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第7期
- DFT;
- triphenylamine;
- transition density matrix;
- frontier molecular orbitals;
- density of states;
- open circuit voltage;
- charge transfer complex;
60.The structural, spectral, frontier molecular orbital and thermodynamic analysis of 2-hydroxy 2-methyl propiophenone by MP2 and B3LYP methods

机译：MP2和B3LYP方法的结构，光谱，前沿分子轨道和热力学分析2-羟基2-甲基丙二酮
- 作者：Ghafoor Sidra;Mansha Asim;Asim Sadia;Usman Muhammad;Zahoor Ameer Fawad;Ali Hafiz Saqib
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第5期
- 2-hydroxy 2-methyl propiophenone;
- NBO analysis;
- HOMO-LUMO energy gap;
- ESP;
- DOS;
- Mulliken population analysis;
61.Computational studies, NMR, Raman and infrared spectral analysis of centrosymmetric (2Z,4Z)-Hexa-2,4-dienedinitrile

机译：CentroSymmetric（2Z，4Z）-HEXA-2,4-二烯腈的计算研究，NMR，拉曼和红外光谱分析
- 作者：Mohamed Tarek A.;Shaaban Ibrahim A.;Soliman Usama A.;Zoghaib Wajdi M.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第2期
- (2Z;
- 4Z)-Hexa-2;
- 4-dienedinitrile;
- conformational stability;
- infrared and Raman spectra;
- vibrational assignments;
- quantum mechanical calculations;
62.A new scale of electronegativity based on absolute radii of atoms

机译：基于原子的绝对半径的电信率新规模
- 作者：Ghosh DC
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第1期
63.Benchmark study of the linear and nonlinear optical polarizabilities in proto-type NLO molecule of para-nitroaniline

机译：基于硝基苯胺原型NLO分子的线性和非线性光学偏振的基准研究
- 作者：Muhammd Shabbir;Shehzad Rao Aqil;Iqbal Javed;Al-Sehemi Abdullah G.;Saravanabhavan M.;Khalid Muhammad
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第6期
- Para-nitroaniline;
- dipole moment;
- linear polarizability;
- second-order NLO polarizability;
- third-order NLO polarizability;
64.Theoretical evaluation of corrosion inhibition performance of six thiadiazole derivatives

机译：六种噻二唑衍生物腐蚀抑制性能的理论评价
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第2期
- Thiadiazole;
- corrosion inhibitor;
- modeling studies;
65.A valence bond study of the activation of methyl halides bonds by electric fields

机译：电场甲基卤化物键活化的价键研究
- 作者：Pozo-Guerron Paul;Armijos-Capa Gerardo;Rincon Luis;Mora Jose R.;Javier Torres F.;Rodriguez Vladimir
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第1期
- Valence bond;
- external electric fields;
- alkyl-halides;
- sigma-bond activation;
66.Quantum chemical, experimental exploration of biological activity and inhibitory potential of new cytotoxic kochiosides from Kochia prostrata (L.) Schrad

机译：量子化学，对Kochia Prostrata（L.）Schrad新细胞毒性Kodocies的生物活性和抑制潜力的实验探索
- 作者：Irfan Ahmad;Imran Muhammad;Al-Sehemi Abdullah G.;Assiri Mohammed A.;Hussain Ajaz;Khalid Noreen;Ullah Sami;Abbas Ghulam
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第5期
- Kochia prostrata (L.) Schrad;
- kochiosides;
- cytotoxic activity;
- quantum chemical study;
- molecular descriptors;
67.Solvent reorganization energy with dielectric green functional and its application to return electron transfer in tetracyanoethylene-hexamethylbenzene system

机译：具有介电绿色功能的溶剂重组能量及其在四环乙烯 - 六六甲苯系统中返回电子转移的应用
- 作者：Quan Z;Fu KX;Li XY;Liu JF
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第4期
68.Improving ensemble docking for drug discovery by machine learning

机译：通过机器学习改善药物发现的集合对接
- 作者：Wong Chung F.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第3期
- Ensemble docking;
- machine learning;
- Naive Bayesian model;
- epidermal growth factor receptor (EGFR);
- autodock Vina;
- virtual screening;
69.Computational studies of the ammonolysis for N-methyl beta-sultam

机译：N-甲基β-Sultam的氨解的计算研究
- 作者：He MX;Feng DC;Xie J;Cai ZT
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第2期
- ammonolysis;
- reaction mechanism;
- ammonia-assisted;
- N-methyl beta-sultam;
- DFT;
- MECHANISM;
- REACTIVITY;
- DENSITY;
- ALCOHOLYSIS;
- HYDROLYSIS;
- INHIBITORS;
70.Direct interaction energy: A computational quantity for parameterization of condensed-phase force fields and its application to hydrogen bonding

机译：直接相互作用能量：冷凝相力场参数化的计算量及其在氢键粘合的应用
- 作者：Wang ZX;Duan Y
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第suppla期
71.Special Issue on Novel Methods in Computational Chemistry and their Applications to Biological Problems: Part 1

机译：关于计算化学的新方法及其对生物学问题的专题：第1部分
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第3期
72.Quasiclassical trajectory calculations of CD3CHO dissociation to CD2H + DCO on a global potential energy surface

机译：在全球潜在能量表面上的CD3Cho解离CD3Cho解离CD2H + DCO的拟划线轨迹计算
- 作者：Han Yong-Chang
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第7期
- Isomerization;
- acetaldehyde;
- photodissociaiton;
- quasiclassical trajectory;
73.Prediction of the enthalpy of formation of halogenated hydrocarbons using SPARC

机译：使用SPARC预测卤化烃形成焓
- 作者：Whiteside TS;Carreira LA
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第2期
- enthalpy of formation;
- heat of formation;
- halohydrocarbons;
- halogenated hydrocarbons;
- SPARC;
- ORGANIC-COMPOUNDS;
- PARAMETERS;
- SCHEME;
- HEAT;
74.Correlation between electronic structures of metal-intercalated single wall carbon nanotubes with their field emission properties

机译：金属插入单壁碳纳米管与其场排放特性的相关性的相关性
- 作者：Wang Y;Truong TN
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第suppla期
- DFT method;
- SWNT;
- electronic structure;
- field emission;
- MOLECULAR-DYNAMICS;
- BUNDLES;
- ATOMS;
- TRANSITION;
- MICROSCOPY;
- EMITTERS;
- STATES;
- GAPS;
75.Coupling protein dynamics to reaction center electron density in enzymes: An electronic protein promoting vibration in human purine nucleoside phosphorylase

机译：酶促偶联蛋白质动力学在酶中的反应中心电子密度：一种人嘌呤核苷磷酸化酶中的电子蛋白促进振动
- 作者：Mincer JS;Nunez S;Schwartz SD
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第4期
76.QSPR CALCULATION OF AROMATICITY IN SOME FIVE-MEMBERED HETEROAROMATIC COMPOUNDS

机译：QSPR在一些五元杂芳族化合物中计算芳香性
- 作者：Pablo R. Duchowicz;Eduardo A. Castro
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第2期
- Aromaticity;
- QSPR theory;
- oxocarbons;
- five-membered heteroaromatics;
77.Adsorption of Cu2+ and Mg2+ ions on silica gel derived from rice hulls ash: Experimental and theoretical studies

机译：Silica凝胶上Cu2 +和Mg2 +离子的吸附：实验和理论研究
- 作者：Marie Asmaa;Atia Asem A.;ELGogary Tarek M.;El-Nahas Ahmed M.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第5期
- Silica;
- adsorption;
- thermodynamics;
- copper;
- magnesium;
- DFT;
78.THE ESTIMATIONS OF INNER-SHELL IONIZATION ENERGIES FOR ALKYL HALIDES: A DESIGNATED SINGLE-CONFIGURATION CASSCF APPROACH AND ADVANCED CORRECTION

机译：烷基卤化物内壳电离能量的估计：指定的单配置烧焦方法和先进的校正
- 作者：Chin-Hui Yu;Jen-Shiang K. Yu;Wei-Chen Chen
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第1期
- Franck–Condon principle;
- photoelectron spectroscopy;
- vertical ionization;
79.AN MMX STUDY OF BENZENE ISOMERS AND THE HYDROGENATION PRODUCTS OF BENZENE

机译：苯异构体的MMX研究及苯的氢化产物
- 作者：Tianming Zuo;Thomas Huang
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第1期
- benzene isomers;
- structure;
- heat of hydrogenation;
- resonance energy;
- MMX;
80.Spectral and quantum chemical analysis of ethyl 4-[3-(adamantan-1-yl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazole-1-yl]methylpiperazine-1-carboxylate

机译：乙基乙基光谱和量子化学分析4- [3-（Adamantan-1-基）-4-苯基-5-亚砜基-4,5-二氢-1H-1,2,4-三唑-1-基]甲基哌嗪 - 1-羧酸盐
- 作者：Al-Ghulikah Hanan A.;Meniailava Darya;Vysotskaya Ulada;Matsukovich Anna;El-Emam Ali A.;Shundalau Maksim
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第6期
81.A MONTE CARLO SIMULATION OF MAGNETIC ORDERING IN ISING CUBIC FERROSPINELS

机译：立方铁螺钢中磁性排序的蒙特卡罗模拟
- 作者：N. Stanica;F.C impoesu;Gianina Dobrescu;V. Chihaia;Luminita Patron;G. Munteanu;C. G. Bostan
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第2期
- Molecular magnets;
- ferrimagnets;
- cubic ferrospinels;
- Ising–Monte Carlo study;
82.Eigensolutions and theoretic quantities under the nonrelativistic wave equation

机译：非素描波动方程下的初素素和理论量
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第2期
- Schrodinger equation;
- eigenvalues;
- eigenfunction;
- approximation scheme;
- theoretic quantities;
83.Practical performance assessment of accompanying coordinate expansion recurrence relation algorithm for computation of electron repulsion integrals

机译：伴随坐标扩展复发关系算法的实用性能评估电子排斥整体计算
- 作者：Katouda M;Kobayashi M;Nakai H
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第1期
- MOLECULAR-ORBITAL METHODS;
- GAUSSIAN-TYPE ORBITALS;
- RAPID EVALUATION;
- BASIS-SETS;
84.Binary chemical reaction with activation energy in dissipative flow of non-Newtonian nanomaterial

机译：非牛顿纳米材料耗散流动激活能量的二元化学反应
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第3期
85.Momordica charantia and breast cancer: An in silico approach

机译：Momordica Charantia和乳腺癌：硅的方法
- 作者：dos Santos Coelho Malenia Oliveira;Berbert Caroline de Almeida;Borges Leonardo Luiz
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第6期
- Quercetin;
- molecular docking;
- estrogen receptor;
- In Silico;
86.Computational design of an intramolecular frustrated lewis pair catalyst for enantioselective hydrogenation

机译：对映射氢化的分子内令人沮丧的lewis对催化剂的计算设计
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第2期
- Frustrated Lewis pair;
- hydrogenation;
- chiral;
- DFT;
87.The accuracy of force fields on the simulation of intrinsically disordered proteins: A benchmark test on the human p53 tumor suppressor

机译：强制蛋白模拟力的准确性：人P53肿瘤抑制器的基准试验
- 作者：Ning Shangbo;Liu Jun;Liu Na;Yan Dazhong
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第4期
- Intrinsically disordered proteins;
- molecular dynamics simulation;
- force fields;
- chemical shifts;
88.Pharmacophore modeling and 3D-QSAR studies of 2,4-disubstituted pyrimidine derivatives as Janus kinase 3 inhibitors

机译：2,4-二取代的嘧啶衍生物的药物光线建模和3D-QSAR研究作为Janus激酶3抑制剂
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第1期
- Drug design;
- Janus kinase 3 inhibitor;
- molecular modeling;
- pharmacophore;
- 3D-QSAR;
89.Nonadiabatic transition and chemical dynamics: Multi-dimensional tunneling theory and applications of the Zhu-Nakamura theory

机译：非等效转变与化学动力学：朱纳马拉理论的多维隧道理论与应用
- 作者：Nakamura H
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第1期
90.A THEORETICAL COMPARISON OF CONFORMATIONAL FEATURES OF CALIX[4]AROMATICS

机译：CALIX [4]芳烃构象特征的理论比较
- 作者：Di-Fei Wang;Yun-Dong Wu
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2004年第1期
- calix4aromatics;
- conformation;
- theoretical;
- calix4pyrrole;
- calix4arene;
91.Correlation analysis of the pi-electronic energy and the second-order general connectivity index for benzenoid chains

机译：PI电子能源的相关性分析，苯甲骨链的二阶通用连通性指数
- 作者：Chen Deqiang
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第7期
- Benzenoid chain;
- inlet;
- the second-order general connectivity index;
- pi-electronic energy;
- correlation coefficient;
92.Six-dimensional dynamics of dissociative chemisorption of H-2 on metal surfaces

机译：金属表面上H-2解离化学吸附的六维动力学
- 作者：Kroes CJ;Somers MF
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第2期
93.Aluminum adsorption on graphene: Theoretical study of dispersion effects

机译：石墨烯铝吸附：分散效应的理论研究
- 作者：Rossi Fernandez Ana C.;Domancich Nicolas F.;Ferullo Ricardo M.;Castellani Norberto J.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2019年第4期
- Aluminum;
- graphene;
- adsorption;
- DFT;
- MP2;
- vdW-DF2;
94.Hamiltonians in oblique body-frame: A geometric algebra approach

机译：紫耳坛斜体框架：几何代数方法
- 作者：Pesonen J
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2005年第4期
- Hamiltonian;
- Lagrangian;
- vibration-rotation;
- geometric algebra;
- GRADIENTS;
95.Reduced bond length alternation and helical molecular orbitals in donor and acceptor substituted linear carbon chains

机译：供体和受体取代的线性碳链中减少粘合长度交替和螺旋分子轨道
- 作者：Balakrishnan AbhayRam;Shankar R.;Vijayakumar S.
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第8期
- Polyynes;
- linear carbon chains;
- DFT;
- bond length alternation (BLA);
- excitation energy;
- helical molecular orbitals;
96.Solvent effects on cycloaddition reactions of potent spin-trapping probe N-tert-butylmethanimine N-oxide: A DFT study

机译：效率旋转探针N-叔丁基甲基亚胺N-氧化物的环加成反应的溶剂效应：DFT研究
- 作者：Acharjee Nivedita
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第4期
- Nitrone;
- solvent polarity;
- transition state;
- activation energy;
97.Routine million-particle simulations of epoxy curing with dissipative particle dynamics

机译：耗散粒子动力学的环氧固化的常规百万粒子模拟
- 作者：Thomas Stephen;Alberts Monet;Henry Michael M.;Estridge Carla E.;Jankowski Eric
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第3期
- Polymer;
- epoxy;
- high-throughput;
- DPD;
98.Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study

机译：富勒烯纳米结构衍生物有机光伏电池能量转化率的理论阐明。密度泛函理论研究
- 作者：Deddouche Nadjet;Chemouri Hafida
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第7期
99.Electronic transport induced by doping on the electrodes in molecular devices

机译：通过在分子装置中掺杂电极引起的电子传输
- 作者：Yang Jingjuan;Wei Jinlei;Liao Bin;Bian Baoan;Wang Guoliang;Zhang Xu;Wu Xianying;Luo Jun;Chen Lin
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2020年第8期
- Molecular device;
- electronic transport;
- rectification;
- switching ratio;
100.Density functional theory study of the OH, Cl and H2O coadsorption on the step-defect Al2O3 film surface

机译：在阶梯缺陷Al2O3膜表面上的OH，Cl和H2O共吸附的密度函数理论研究
- 作者：Zhang Chuan-Hui;Chen Bao;Jin Ying
- 期刊名称：《Journal of theoretical & computational chemistry》 | 2018年第1期
- Point defect;
- Al2O3 film;
- H2O dissociation;

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