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Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems

Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems

SCIMEDLINE

中文名称：分子结构杂志。 Theochem：理论化学在有机，无机和生物问题中的应用

ISSN：0166-1280
出版周期：-

发文量：7671

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1.Density functional theory study of conformational and opto-electronic properties of oligo-para-phenylenes

机译：聚对亚苯基构象和光电性质的密度泛函理论研究
- 作者：Bouzakraoui S;Bouzzine SM;Bouachrine M;Hamidi M
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
2.Ab initio and DFT energetics of silylenic X-CNSi (X = H, F, Cl, and Br)

机译：硅基X-CNSi（X = H，F，Cl和Br）的从头算和DFT能
- 作者：Kassaee MZ;Musavi SM;Hamadi H;Ghambarian M;Hosseini SE
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
3.Evidence for a simple scaling law relating neutral and cation diatomic bond energies

机译：有关中性和阳离子双原子键能的简单比例定律的证据
- 作者：Camparo J
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
- diatomic;
- ionization;
- bond energy;
- molecular structure;
- MOLECULAR CHARGE DISTRIBUTIONS;
- ATOMIC IONIZATION-POTENTIALS;
- ELECTRONIC-STRUCTURE;
- HYDROGEN HALIDES;
- CHEMICAL-BINDING;
- ALKALI DIMERS;
- AB-INITIO;
- CURVES;
- STATE;
- IONS;
4.Some periodic trends, molecular structure, normal coordinate analysis of 1,3,5-trioxane, -trithiane and -triselenane: computational and vibrational studies

机译：1,3,5-三恶烷，-trithiane和-triselenane的一些周期性趋势，分子结构，正态坐标分析：计算和振动研究
- 作者：Mohamed TA
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
5.Gas-phase reactions of V2O5+ and V2O6+ ions with CH3CF3 studied by density functional theory

机译：密度泛函理论研究V2O5 +和V2O6 +离子与CH3CF3的气相反应
- 作者：Vyboishchikov SF
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
- vanadium oxide cations;
- DFT calculations;
- gas-phase reactivity;
- C-C bond cracking;
- OXIDE CLUSTER CATIONS;
- INFRARED-SPECTROSCOPY;
- BASIS-SETS;
- CHEMISTRY;
- APPROXIMATION;
- MONOVANADIUM;
- MECHANISM;
- ANIONS;
- ENERGY;
- ATOMS;
6.On the regioselective mechanism of novel rearrangements of 1,6-enynes catalyzed by PtCl2: a DFT study

机译：PtCl2催化的1,6-烯炔新型重排的区域选择性机理：DFT研究
- 作者：He RX;Li M;Li XY
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
- mechanism;
- DFT;
- rearrangement;
- PtCl2;
- 1;
- 6-enyne;
- EFFECTIVE CORE POTENTIALS;
- MOLECULAR-ORBITAL METHODS;
- ENYNE METATHESIS;
- SKELETAL REORGANIZATION;
- TRANSITION-METALS;
- BASIS-SETS;
- CYCLOISOMERIZATION;
- 1-VINYLCYCLOALKENES;
- ISOMERIZATION;
- 1;
- 7-ENYNES;
7.An improved algorithm of fixed-node quantum Monte Carlo method with self-optimization process

机译：具有自优化过程的固定节点量子蒙特卡罗方法的改进算法
- 作者：Huang HX;Liu SB
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2005年第3期
- fixed-node quantum Monte Carlo method;
- correlation energy;
- self-optimizing procedure;
- WAVE-FUNCTIONS;
8.Interatomic potential and the structure of rare gas clusters

机译：原子间势和稀有气体团簇的结构
- 作者：Amano C;Komuro M;Mochizuki S;Urushibara H;Yamabuki H
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第1期
9.Investigation of the complexation reaction between 2-diethylaminomethyl-4-methylphenol and ZnCl2. Reaction mechanism and solvent effects

机译：2-二乙基氨基甲基-4-甲基苯酚与ZnCl2的络合反应研究。反应机理和溶剂效应
- 作者：Ghailane R;Perpete E;Assfeld X
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
10.Ab initio calculations and spectral simulation of the P2H((X)over-tilde(2)A ')-P2H-((X)over-tilde(1)A ') photodetachment process

机译：P2H（（X）-波浪线（2）A'）-P2H-（（X-波浪线（1）A'）光解过程的从头算和光谱模拟
- 作者：Jun W;Xianyi ZY;Feng C;Zhifeng CF
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
11.Theoretical investigation of magnetic properties of a dinuclear copper complex [Cu-2(mu-OAc)(4)(MeNHph)(2)]

机译：双核铜络合物[Cu-2（mu-OAc）（4）（MeNHph）（2）]的磁性的理论研究
- 作者：Ali ME;Datta SN
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
12.The chemical nature of very strong hydrogen bonds in some categories of compounds

机译：某些类别化合物中非常强氢键的化学性质
- 作者：Pakiari AH;Eskandari K
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- RAHB;
- (+)CAHB;
- (-)CAHB;
- nature of chemical bond;
- TEMPERATURE X-RAY;
- ELECTRON-DENSITY ANALYSIS;
- AB-INITIO CALCULATIONS;
- CRYSTAL-STRUCTURE;
- TAUTOMERIC COMPETITION;
- PROTON-TRANSFER;
- CHARGE-DENSITY;
- CATALYSIS;
- STATE;
- DFT;
13.Probing the mechanism of Morita-Baylis-Hillman reaction in dichloromethane by density functional theory

机译：用密度泛函理论探讨二氯甲烷中的森田-贝利斯-希尔曼反应机理
- 作者：Xu JH
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- PMe3-catalyzed;
- Morita-Baylis-Hillman reaction;
- mechanism;
- SCRF;
- DFT;
- MOLECULAR-ORBITAL METHODS;
- GAUSSIAN-BASIS SETS;
- ALDEHYDES;
- EFFICIENT;
- MODEL;
14.Density functional theory treatment of the structures and vibrational frequencies of 2,4-and 2,6-dinitrotoluenes

机译：密度泛函理论处理2,4-和2,6-二硝基甲苯的结构和振动频率
- 作者：Ramos CM;Alzate LF;Hernandez NM;Hernandez SP;Mina N
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- dinitrotoluenes;
- DNT structural parameters;
- vibrational frequencies;
15.The application of A(j), BAC, I-6, HOMA indexes for quantitative determination of aromaticity of metal complexes with benzoic, salicylic, nicotinic acids and benzene derivatives

机译：A（j），BAC，I-6，HOMA指数在定量测定含苯甲酸，水杨酸，烟酸和苯衍生物的金属配合物的芳香性中的应用
- 作者：Kalinowska M;Siemieniuk E;Kostro A;Lewandowski W
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
16.A computational study on the substituent effects and product stereoselectivity of the intermolecular formal aza-[3+3] cycloaddition reaction between vinylogous amides and alpha,beta-unsaturated imine cations

机译：乙烯基酰胺与α，β-不饱和亚胺阳离子之间的分子间形式氮杂-[3 + 3]环加成反应的取代基效应和产物立体选择性的计算研究
- 作者：Wang Y;Fang DC;Liu RZ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- 3+3 cycloaddition;
- vinylogous amide;
- alpha;
- beta-unsaturated imine cation;
- DFT calculations;
- substituent effects;
- stereoselectivity;
- POLARIZABLE CONTINUUM MODEL;
- O HYDROGEN-BOND;
- AB-INITIO;
- MOLECULES;
- CHEMISTRY;
- ENERGIES;
- IMINIUMS;
17.The CO chemisorption on some active sites of Pd clusters: A DFT study

机译：Dd研究：CO在Pd团簇某些活性部位的化学吸附
- 作者：Bertin V;Agacino E;Lopez-Rendon R;Poulain E
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- PD(100);
- SURFACE;
- NANOPARTICLES;
- ADSORPTION;
- CATALYSIS;
- PD(111);
- ATOMS;
- MODEL;
- NO;
18.Emission energies and photophysical properties of ladder oligo(p-aniline)s

机译：梯形低聚对苯胺的发射能和光物理性质
- 作者：Belletete M;Wakim S;Leclerc M;Durocher G
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
19.Relativistic effective exchange-charge density integral and shell boundaries in Nobelium atom

机译：bel原子的相对论有效交换电荷密度积分和壳边界
- 作者：Sen KD;Engel E
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
20.Linear relationships in alpha,beta-unsaturated carbonyl compounds between the half-wave reduction potentials, the frontier orbital energies and the Hammett sigma(p) values

机译：半波还原电势，前沿轨道能量和Hammett sigma（p）值之间的α，β-不饱和羰基化合物之间的线性关系
- 作者：Moraleda D;El Abed D;Pellissier H;Santelli M
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
21.Electronic structure of triangular trigold(I) complexes. A theoretical study

机译：三角三重（I）配合物的电子结构。理论研究
- 作者：Sansores LE;Salcedo R;Martinez A;Mireles N
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
22.Structure of small Au-n, Ag-n, and Cu-n clusters (n=2-4) on rutile TiO2(110): A density functional theory study

机译：金红石型TiO2（110）上Au-n，Ag-n和Cu-n小簇（n = 2-4）的结构：密度泛函理论研究
- 作者：Pillay D;Hwang GS
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- density functional theory calculations;
- growth;
- metal;
- metal-oxide;
- gold;
- silver;
- copper;
- titantium dioxide;
- POTENTIAL-CONFIGURATION INTERACTION;
- GOLD CLUSTERS;
- ELECTRONIC-STRUCTURE;
- SILVER;
- CATALYSIS;
- SURFACES;
- TIO2;
- PREDICTIONS;
- ADSORPTION;
- GEOMETRY;
23.Theoretical DFT study of 1,3,2-dioxa-phosphoranes formation by oxidative addition of methanol on monocyclic phospholanes

机译：DFT理论研究在单环磷烷上氧化加成甲醇形成1,3,2-二氧杂膦基
- 作者：Hiss O;Bessrour R;Tangour B
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
24.Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Moller-Plesset perturbation theory

机译：用Moller-Plesset摄动理论计算水溶液中某些醌衍生物的双电子还原电势
- 作者：Namazian M;Siahrostami S;Noorbala MR;Coote ML
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- electrode potentials;
- perturbation theory;
- MP2;
- MP3;
- benzoquinones;
- ELECTRODE-POTENTIALS;
- REDOX POTENTIALS;
- SUBSTITUTED QUINONES;
- OXIDATION;
- ENERGIES;
25.Quantum chemical studies on acidity-basicity behaviours of some substituted pyridine derivatives

机译：某些取代吡啶衍生物的酸碱行为的量子化学研究
- 作者：Ogretir C;Ozogut D;Yarligan S;Arslan T
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
26.Formation of hydrogen-bonded dimers of uracil and amino acids: Cysteine, lysine and phenylalanine. A density functional theory study

机译：尿嘧啶和氨基酸的氢键二聚体的形成：半胱氨酸，赖氨酸和苯丙氨酸。密度泛函理论研究
- 作者：Troitino D;Bailey L;Peral F
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
27.Application of the ONIOM method to enantioselective deprotonation in the presence of spartein

机译：ONIOM方法在斯巴坦存在下对映选择性去质子的应用
- 作者：Deng W;Vreven T;Frisch MJ;Wiberg KB
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
28.Theoretical study on 5-nitrofuryl thiosemicarbazone radicals electronic properties

机译：5-硝基呋喃基硫代半碳zone酮自由基电子性质的理论研究
- 作者：Rigol C;Olea-Azar C;Mendizabal F;Briones R;Cerecetto H;Gonzalez M
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- nitrofurane;
- electronic properties;
- fukui;
- TRYPANOSOMA-CRUZI;
- DENSITY;
- NIFURTIMOX;
- INHIBITORS;
- ANALOGS;
- DRUGS;
- MODE;
- ESR;
29.Analytical approximations to the eigenvalues of the Morse potential with centrifugal terms

机译：莫尔斯电势特征值与离心项的解析近似
- 作者：Castro E;Paz JL;Martin P
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- Morse potential;
- Pade approximants;
- ROTATION-VIBRATION SPECTRA;
- DIATOMIC-MOLECULES;
- OSCILLATOR;
- ENERGIES;
- MODEL;
30.Quantum-chemical calculations of the methylation of hydroxamic and thiohydroxamic acids with diazomethane

机译：重氮甲烷与异羟肟酸和异羟肟酸甲基化的量子化学计算
- 作者：Yang CY;Chen HL;Ho JJ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- ab initio;
- hydroxamic acid;
- thiohydroxamic acids;
- CH2N2;
- AB-INITIO;
- EMPIRICAL PARAMETERS;
- FORMOHYDROXAMIC ACID;
- PROTON-TRANSFER;
- COMPLEXES;
- DERIVATIVES;
- CHEMISTRY;
- POLARITY;
- SPECTRA;
- SITE;
31.DFT study and NBO analysis of the metallotropic shifts in cyclopentadienyl(trimethyl)silane, -germane and -stannane

机译：DFT研究和NBO分析环戊二烯基（三甲基）硅烷，-锗烷和-锡烷的金属致位移
- 作者：Nori-Shargh D;Roohi F;Deyhimi F;Naeem-Abyaneh R
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- molecular modeling;
- ab initio calculations;
- natural bond orbital (NBO);
- cyclopentadienyl;
- FLUXIONAL BEHAVIOR;
- TRANSITION-STATES;
- AB-INITIO;
- CYCLOPENTADIENYL;
- SPECTRA;
- SPECTROSCOPY;
- ELEMENTS;
- SILICON;
- DENSITY;
32.Studies of the [Cr(CN)(5)NO](3-) and [Cr(NH3)(5)NO](2+) complex ions via density functional theory

机译：[Cr（CN）（5）NO]（3-）和[Cr（NH3）（5）NO]（2+）络合离子的密度泛函理论研究
- 作者：Cheng HY;Chang S;Liao WC
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- Cr-NO complex;
- density functional theory;
- B3LYP hybrid method;
- oxidation state;
- NITRIC OXIDE COMPLEXES;
- REVERSIBLE BINDING;
- ELECTRONIC-STRUCTURE;
- CHROMIUM;
- NO;
- MOLYBDENUM;
- EXCHANGE;
- CRYSTAL;
- SPECTRA;
- COLOR;
33.Stability of the liquid phase in colloidal electrolytes

机译：胶体电解质中液相的稳定性
- 作者：Caballero JB;Puertas AM
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- colloidal electrolytes;
- colloidal liquid-gas separation;
- Montecarlo simulations;
- RESTRICTED PRIMITIVE MODEL;
- FLUIDS;
- SIMULATIONS;
- CRITICALITY;
- TRANSITION;
- BEHAVIOR;
- SYSTEM;
- ORDER;
34.Ab initio study on luminescent properties of triangular Au(I) complexes

机译：从头开始研究三角Au（I）配合物的发光性质
- 作者：Zhang MX;Mang CY;Wu KC
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
35.First principle calculation on AunPt2 (n=1-4) clusters

机译：AunPt2（n = 1-4）簇的第一性原理计算
- 作者：Guo JJ;Yang JX;Die D
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- Au-Pt clusters;
- geometrical configuration;
- bimetallic clusters;
- BIMETALLIC CLUSTERS;
- BONDING PROPERTIES;
- GOLD;
- DENSITY;
- STABILITY;
- ANIONS;
- AL;
- PD;
36.Structures and properties of 2,3,9,10,16,17,23,24-octasubstituted phthalocyaninato-lead complexes: The substitutional effect study on the basis of density functional theory calculations

机译：2,3,9,10,16,17,23,24-八取代的酞菁-铅配合物的结构和性质：基于密度泛函理论计算的取代效应研究
- 作者：Cai X;Zhang YX;Zhang XX;Jiang JZ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
37.Strong intramolecular hydrogen bond in triformylmethane ab-initio, AIM and NBO study

机译：三甲酰甲烷从头开始的强分子内氢键，AIM和NBO研究
- 作者：Nowroozi A;Raissi H
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
38.Theoretical evaluation of flavonoids as multipotent agents to combat Alzheimer's disease

机译：黄酮类化合物对抗阿尔茨海默氏病的理论评估
- 作者：Ji HF;Zhang HY
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- Alzheimer's disease;
- flavonoids;
- inhibitor;
- multipotent agent;
- xanthones;
- docking;
- MONOAMINE-OXIDASE-A;
- DUAL INHIBITORS;
- ANTIOXIDANT XANTHONES;
- OXIDATIVE STRESS;
- FIBRIL FORMATION;
- ACTIVE-SITE;
- IN-VITRO;
- ACETYLCHOLINESTERASE;
- POLYPHENOLS;
- CURCUMIN;
39.Coupled-cluster theory for bosons in rings and optical lattices

机译：环和光学晶格中玻色子的耦合簇理论
- 作者：Alon OE;Streltsov AI;Cederbaum LS
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- coupled-cluster;
- bosonic systems;
- cold atoms;
- optical lattices;
- bosons in rings;
- BOSE-EINSTEIN CONDENSATION;
- NOBEL LECTURE;
- GROUND-STATE;
- GAS;
- SYSTEMS;
- ATOMS;
- CONFIGURATION;
- VORTEX;
- FIELD;
40.Theoretical study of fluorination reaction by diethylaminosulfur trifluoride (DAST)

机译：二乙基氨基三氟化硫（DAST）氟化反应的理论研究
- 作者：Baptista L;Bauerfeldt GF;Arbilla G;Silva EC
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- DAST;
- ab initio;
- fluorination;
- DENSITY-FUNCTIONAL THEORY;
- AB-INITIO;
- CONTINUUM;
- ACID;
41.Concerning the precision of standard density functional programs: GAUSSIAN, MOLPRO, NWCHEM, Q-CHEM, and GAMESS

机译：关于标准密度功能程序的精度：GAUSSIAN，MOLPRO，NWCHEM，Q-CHEM和GAMESS
- 作者：Papas BN;Schaefer HF
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- DFT;
- precision;
- grid quadrature;
- MOLPRO;
- GAUSSIAN;
- Q-CHEM;
- GAMESS;
- NWCHEM;
- FORCE-FIELDS;
- BASIS SETS;
- COMPUTATION;
- EXCHANGE;
42.Electronic structure of dimetallocene molecules: Dizincocene Zn-2(eta(5)-C5Me5)(2)

机译：二茂金属分子的电子结构：二茂锌Zn-2（eta（5）-C5Me5）（2）
- 作者：Philpott MR;Kawazoe Y
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
43.The conformational preference of C-alpha-centered radicals in proteins

机译：蛋白质中以C-alpha为中心的基团的构象偏好
- 作者：Owen MC;Komaromi I;Murphy RF;Lovas S
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
44.Co-adsorption NO and organic molecules on Cu+ sites in zeolites: Quantum chemical DFT calculations

机译：沸石中Cu +位点上共吸附NO和有机分子的量子化学DFT计算
- 作者：Kozyra P;Datka J
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- DFT calculations;
- CuZSM-5;
- co-adsorption;
- NO activation;
- TRANSITION-METAL IONS;
- SELECTIVE OXIDATION;
- IR;
- COPPER;
- ISOMERIZATION;
- ACTIVATION;
- PROPYLENE;
- CATALYSIS;
- 1-BUTENE;
- CUZSM-5;
45.Ab inito study and NBO analysis of the enantiomerization energy profile of tetra-peri-substituted overcrowded naphthalenes

机译：四周期取代的过度拥挤的萘的对映异构能分布的从头算和NBO分析
- 作者：Nori-Shargh D;Malekhosseini M;Deyhimi F
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- tetra-peri-substituted naphthalene;
- molecular modeling;
- chiral stability;
- ab initio;
- TRANSITION-STATES;
- 1;
- 8-BIS(TRIMETHYLELEMENT)NAPHTHALENES;
- ROTATION;
- DENSITY;
46.Ab initio and DFT studies on the elimination kinetics 2-substituted ethyl N,N-dimethylcarbamates [(CH3)(2)NCOOCH(2)CH(2)Z, Z=CH2C6H5, C6H5, C(CH3)=CH2] in the gas phase

机译：从头算和DFT研究消除动力学的2-取代的N，N-二甲基氨基甲酸乙酯[（CH3）（2）NCOOCH（2）CH（2）Z，Z = CH2C6H5，C6H5，C（CH3）= CH2]气相
- 作者：Marcano CJ;Lorono M;Cordova T;Chuchani G
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- 2-substituted ethyl N;
- N-dimethylcarbamates;
- gas-phase elimination;
- MP2 and DFT RMPWP91 calculations;
- substituent effects;
- mechanism;
- THERMOLYSIS;
47.DFT studies and vibrational spectra of trans 1,2-bis(4-pyridyl)ethylene and its zinc(II)halide complexes

机译：反式1,2-双（4-吡啶基）乙烯及其卤化锌（II）配合物的DFT研究和振动光谱
- 作者：Ozhamam Z;Yurdakul M;Yurdakul S
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- trans 1;
- 2 bis(4-pyridyl)ethylene;
- FT-IR;
- DFT calculations;
- zinc halide complexes;
- DENSITY-FUNCTIONAL THEORY;
- HARTREE-FOCK;
- RAMAN;
48.A study of the interaction of cinnamate analogues with macrophage migration inhibitory factor (MIF) and P1G mutant from molecular dynamics simulations

机译：从分子动力学模拟研究肉桂酸酯类似物与巨噬细胞迁移抑制因子（MIF）和P1G突变体的相互作用
- 作者：Zhuang SL;Yu QS;Zou JW;Jiang YJ;Chen YD;Zhang HX;Jin HX;Liu HC;Zhang N
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
49.Exit transition state of endohedral X@Si20H20 complexes (X = Li+, Na+, K+, Be2+, Mg2+)

机译：内膜X @ Si20H20复合物的退出过渡态（X = Li +，Na +，K +，Be2 +，Mg2 +）
- 作者：Zhang CY;Wu HS
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- exit transition state;
- endohedral complexes;
- exit barrier height;
- kinetic stability;
- CLUSTERS;
- GERMANIUM;
- SILICON;
- STRAIN;
- TI;
- HF;
50.Density functional theory study of the thiolysis reaction in penicillins

机译：青霉素硫解反应的密度泛函理论研究
- 作者：Garcias RC;Coll M;Donoso J;Munoz F
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
51.Calculation of the optical and electronic properties of TiNx thin films on domain IR-VIS-UV

机译：TiNx薄膜在IR-VIS-UV畴上的光学和电子性质的计算
- 作者：Benhamida M;Meddour A;Zerkout S;Achour S
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- TiNx;
- optical properties;
- thin films;
- electronic;
52.Density function studies on Cr(CO)(3)-catalyzed 1,3-dipolar cycloaddition of nitrone and alkene

机译：Cr（CO）（3）催化的硝酮与烯烃的1,3-偶极环加成反应的密度函数研究
- 作者：Meng QX;Li M
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- Cr(CO)(3) complex;
- 1;
- 3-dipolar cycloaddition reactions;
- nitrone;
- alkene;
- DFT;
- ASYMMETRIC ALDOL REACTION;
- GAUSSIAN-BASIS SETS;
- ENANTIOSELECTIVE ADDITION;
- ORGANIC-SYNTHESIS;
- MOLECULAR CALCULATIONS;
- TERMINAL ACETYLENES;
- ROW ATOMS;
- COMPLEXES;
- ALDEHYDES;
- MILD;
53.Behavior of water molecules in ATPase pocket of myosin

机译：肌球蛋白ATPase口袋中水分子的行为
- 作者：Yamanaka K;Okimoto N;Neya S;Hata M;Hoshino T
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
54.Electronic distribution and solvatochromism investigation of a model radical (2,2,6,6-tetramethylpiperidine N-oxyl : tempo) through TD-DFT calculations including PCM solvation

机译：通过包括PCM溶剂化的TD-DFT计算，对模型自由基（2,2,6,6-四甲基哌啶N-氧基：速度）的电子分布和溶剂合变色研究
- 作者：Lalevee J;Allonas X;Jacques P
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
55.Stepwise hydration of cellobiose by DFT methods: 2. Energy contributions to relative stabilities of cellobiose center dot(H2O)(1-4) complexes

机译：纤维二糖通过DFT方法逐步水合：2.能量对纤维二糖中心点（H2O）（1-4）配合物的相对稳定性的贡献
- 作者：Bosma WB;Appell M;Willett JL;Momany FA
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- density functional;
- B3LYP;
- cellobiose;
- carbohydrate-water complexes;
- hydrogen bonding;
- HYDROGEN-BONDING COOPERATIVITY;
- MALTOSE;
- CONFORMATION;
- GLUCOSE;
- NMR;
56.DFT studies of the adsorption and interaction of two methanol molecules on a MgO edge

机译：DFT研究MgO边缘上两个甲醇分子的吸附和相互作用
- 作者：Rodriguez AH;Branda MM;Castellani NJ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- adsorption;
- methanol;
- MgO;
- DFT;
- CLUSTER MODEL-CALCULATIONS;
- MAGNESIUM-OXIDE;
- MGO(100) SURFACE;
- INTERMOLECULAR INTERACTIONS;
- THERMAL-DECOMPOSITION;
- PROGRAMMED DESORPTION;
- OXYGEN VACANCIES;
- CO ADSORPTION;
- DENSITY;
- SITES;
57.Theoretical study of phenolic antioxidants properties in reaction with oxygen-centered radicals

机译：与氧中心自由基反应的酚类抗氧化剂性能的理论研究
- 作者：Nikolic KM
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- antioxidant activity;
- phenols;
- bond dissociation enthalpy;
- molecular orbitales;
- transition states;
58.A DFT study of the substituent induced shifts of a 5 alpha-OH on ring A C-13 chemical shifts of spirostanic sapogenins

机译：DFT研究取代基诱导了螺环皂甙元的环A C-13上5α-OH的化学位移
- 作者：Suardiaz R;Perez J;Garcia D;Perez CS
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- DFT;
- C-13 NMR;
- steroids;
- GIAO;
- SIS;
59.Theoretical study of dipeptide complexes of copper(II)

机译：铜二肽配合物的理论研究
- 作者：Khebichat N;Ghalem S
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- molecular modelling;
- force field;
- peptide;
- copper(II);
- SIDE-CHAIN GROUPS;
- AMINO-ACIDS;
- DIASTEREOISOMERIC DIPEPTIDES;
- MOLECULAR MECHANICS;
- AQUEOUS-SOLUTION;
- METAL-IONS;
- PHENYLALANINE;
- PEPTIDES;
- TYROSINE;
- SITES;
60.DFT analysis of diclofenac activity and cation type influence on the theoretical parameters of some diclofenac complexes

机译：双氯芬酸活性和阳离子类型的DFT分析对某些双氯芬酸复合物的理论参数的影响
- 作者：Kenawi IM
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- density functional theory;
- dipole moments;
- contour charge density plots;
- geometric parameters;
- steric constraints;
- INHIBITION;
- POTASSIUM;
- EXCHANGE;
- BEHAVIOR;
- SODIUM;
61.Density functional theory investigations on acid-catalysed epoxide oxidative ring-opening by DMSO. Competition between oxidation processes

机译：DMSO对酸催化的环氧化物氧化开环的密度泛函理论研究。氧化过程之间的竞争
- 作者：Antoniotti S;Golebiowski J;Cabrol-Bass D;Dunach E
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- epoxide;
- oxidative cleavage;
- oxidation;
- ring-opening;
- catalysis;
- ALPHA-HYDROXY KETONES;
- DIMETHYL-SULFOXIDE;
- CHEMISTRY;
- DIKETONES;
62.Ab initio study on the mechanism of forming a silapolycyclic compound between silylidene and formaldehyde

机译：从头开始研究在甲硅烷基与甲醛之间形成硅多环化合物的机理
- 作者：Lu XH;Yu HB;Xu YH;Xiang PP;Liu YD
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- silylidene;
- cycloaddition reaction;
- potential energy surface;
- POTENTIAL-ENERGY SURFACE;
- GAS-PHASE REACTION;
- CYCLOADDITION REACTION;
- REACTION COORDINATE;
- SILYLENE;
- SPECTRUM;
- ETHYLENE;
- H2CSI;
63.Effect of branching of cyclo-olefin copolymers and polycarbonate polymers on mechanical and optical properties: Ab initio and molecular simulation study

机译：环烯烃共聚物和聚碳酸酯聚合物支化对机械和光学性能的影响：从头算和分子模拟研究
- 作者：Katajisto J;Linnolahti M;Pakkanen TA
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- ab initio;
- branched;
- cyclo-olefin copolymers;
- physical properties;
- refractive index;
- TERMINAL DOUBLE-BONDS;
- WEIGHT DISTRIBUTION;
- GEOMETRY CATALYST;
- POLYOLEFIN CHAINS;
- GLASS-TRANSITION;
- FORCE-FIELD;
- POLYMERIZATION;
- LENGTH;
- POLYETHYLENES;
- RHEOLOGY;
64.A systematic assessment of density functionals and ONIOM schemes for the study of hydrogen bonding between water and the side chains of serine, threonine, asparagine, and glutamine

机译：密度泛函和ONIOM方案的系统评估，用于研究水与丝氨酸，苏氨酸，天冬酰胺和谷氨酰胺侧链之间的氢键
- 作者：Anderson JA;Hopkins BW;Chapman JL;Tschumper GS
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
65.Surface defects characterization in quantum wires by acoustical phonons scattering

机译：通过声子声子散射表征量子线中的表面缺陷
- 作者：Rabia MS
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- mesoscopic disordered systems;
- phonons scattering;
- defect in nanostructures;
- matching method;
- ELASTIC-WAVES;
- TRANSMISSION;
- CONDUCTANCE;
- DYNAMICS;
- LATTICE;
- GUIDES;
66.Geometrical effect on the first hyperpolarizability of thiophene-substituted stilbene derivatives

机译：噻吩取代的二苯乙烯衍生物第一次超极化的几何效应
- 作者：Calaminici P;Koster AM;Jug K;Gray D;Blau W
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
67.Ionization potential and electron affinity of VCn (n=1-8) open-chain clusters: A theoretical study

机译：VCn（n = 1-8）开链簇的电离势和电子亲和力：理论研究
- 作者：Redondo P;Barrientos C;Largo A
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
68.NH3+N2O3 reaction. High level calculations

机译：NH3 + N2O3反应。高级计算
- 作者：Morgon NH;De Souza AR;Sambrano JR
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- reaction of nitrosation;
- CBS-QB3 calculations;
- N2O3;
- SET MODEL CHEMISTRY;
- NITRIC-OXIDE;
- AB-INITIO;
- REACTION-MECHANISM;
- ALKYL NITRITES;
- GAS-PHASE;
- NITROSATION;
- REDUCTION;
- KINETICS;
- DERIVATIVES;
69.Role of aromatic pi-bridge on electron transport property in a donor-bridge-acceptor system: A computational study on frontier molecular orbitals

机译：芳族π桥对电子供体-桥-受体系统中电子输运性质的作用：前沿分子轨道的计算研究。
- 作者：Sitha S;Bhanuprakash K
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
70.Energetics of photoconversion of norbornadiene to quadricyclane: Effects of directly attached substituents via ab initio and DFT

机译：降冰片二烯向四环烷的光转化能：通过从头算和DFT直接连接的取代基的作用
- 作者：Kassaee MZ;Vessally E;Arshadi S
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- photochemical energy;
- solar energy;
- energy storage;
- norbornadiene;
- quadricyclane;
- electron donating;
- electron withdrawing;
- substituents;
- ab initio;
- DFT;
- B3LYP;
- QUANTUM YIELDS;
- ENERGY;
- ISOMERIZATION;
- DENSITY;
- SYSTEMS;
- FILMS;
71.CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon chain anionsC(4)O(-), C4S- and C4Se-

机译：CASPT2研究线性含杂原子的碳链阴离子C（4）O（-），C4S-和C4Se-的电子光谱
- 作者：Wu WP;Zhang JL;Cao ZX
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
72.Density functional study of closed-shell attractions of X(AuL)(2)(q) (X = N, O, P, S, As, Se) systems

机译：X（AuL）（2）（q）（X = N，O，P，S，As，Se）系统的闭壳引力的密度泛函研究
- 作者：Fang H;Wang SG
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- closed-shell;
- aurophilic interaction;
- ORDER REGULAR APPROXIMATION;
- ELECTRON-DEFICIENT;
- CRYSTAL-STRUCTURES;
- GOLD(I) COMPLEXES;
- MOLECULES;
- CLUSTERS;
- CHEMISTRY;
- CATIONS;
- DICATION;
- EXCHANGE;
73.Comprehensive DFT and NMR studies on sparteine derivatives substituted in C2 position

机译：全面的DFT和NMR研究关于C2位取代的斯巴丁氨酸衍生物
- 作者：Jasiewicz B;Boczon W;Jasiewicz J
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
74.The suppressed reactivity of pyridine towards electrophiles as a result of an interplay between intra- and intermolecular interactions

机译：分子内和分子间相互作用的结果是吡啶对亲电子试剂的反应性受到抑制
- 作者：Gineityte V
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
75.Structures and stabilities of sugar radical nucleotides

机译：糖基核苷酸的结构和稳定性
- 作者：Sarma RL;Medhi C
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
76.Ab initio study of the structure of aniline in the S-1 and S-2 pi pi states

机译：从头开始研究S-1和S-2 piπ态苯胺的结构
- 作者：Drougas E;Philis JG;Kosmas AM
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第1期
- aniline;
- excited states structure;
- ab initio calculations;
- SINGLET EXCITED-STATE;
- SUBSTITUTED BENZENES;
- ROTATIONAL-CONSTANTS;
- ELECTRONIC-STATE;
- DIPOLE-MOMENT;
- GAS-PHASE;
- INVERSION;
- FLUORESCENCE;
- SPECTROSCOPY;
- DERIVATIVES;
77.Sandwich-type transition metal complexes [(CBO)n](2)M with carbon boronyl ligands (CBO)(n) (n=4-6)

机译：具有碳硼酰基配体（CBO）（n）的夹心型过渡金属络合物[（CBO）n]（2）M（n = 4-6）
- 作者：Ren GM;Li SD;Miao CQ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
78.Estimation of the aqueous solubility (-lgS(w)) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density functional theory

机译：通过密度泛函理论估算所有多氯二苯并呋喃（PCDF）和多氯二苯并对二恶英（PCDD）同类物的水溶性（-lgS（w））
- 作者：Yang GY;Zhang XC;Wang ZY;Liu HX;Ju XH
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第1期
79.Structure-activity analysis on ecdysteroids: A structural and quantum chemical approach based on two biological systems

机译：蜕皮类固醇的结构活性分析：基于两种生物系统的结构和量子化学方法
- 作者：Ferro N;Tacoronte JE;Reinard T;Bultinck P;Montero LA
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
80.Theoretical investigation on the one- and two-photon absorption properties for a series of symmetrical charge transfer fluorene-phenylene and fluorene-thiophene derivatives

机译：一系列对称的电荷转移芴-亚苯基和芴-噻吩衍生物的单光子和双光子吸收特性的理论研究
- 作者：Ma WB;Wu YQ;Gu DH;Gan FX
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- two-photon absorption;
- fluorene derivatives;
- three-state model;
- ZINDO/S method;
- MOLECULES;
- DYES;
- HYPERPOLARIZABILITIES;
- MICROFABRICATION;
- FLUORESCENCE;
- CHROMOPHORES;
- STORAGE;
81.Structural identification of a novel thioredoxin SoxS: Prediction of the function in the process of transport of reductants during sulfur oxidation by the novel global sulfur oxidation reaction cycle

机译：新型硫氧还蛋白SoxS的结构鉴定：通过新型全局硫氧化反应循环预测硫氧化过程中还原剂在运输过程中的功能
- 作者：Bagchi A;Ghosh TC
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
82.Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models

机译：关于氧化双核铜酶模型中键合性质的评论
- 作者：Piquemal JP;Pilme J
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- copper;
- ELF;
- QTAIM;
- topological analysis;
- tyrosinase;
- hemocyanin;
- DFT;
- CASSCF;
- ELECTRON LOCALIZATION FUNCTION;
- TOPOLOGICAL ANALYSIS;
- DIOXYGEN BINDING;
- ACTIVE-SITE;
- MOLECULAR-SYSTEMS;
- CRYSTAL-STRUCTURE;
- CATECHOL OXIDASE;
- CHEMICAL-BONDS;
- COMPLEXES;
- TYROSINASE;
83.Charge density treatment of the molecule-charge interaction and its relation to the electrical component of hydrogen bonding: Accuracy and distance dependence

机译：分子-电荷相互作用的电荷密度处理及其与氢键电组分的关系：精度和距离依赖性
- 作者：Qian WL;Krimm S
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- electrical interaction;
- charge density function;
- hydrogen bonding;
- interaction energy and force;
- CENTER-DOT-O;
- BONDED COMPLEXES;
- AB-INITIO;
- IMPROPER;
- ORIGIN;
- PROTONATION;
- EXPANSION;
- BEHAVIOR;
84.Stepwise hydration of cellobiose by DFT methods: 1. Conformational and structural changes brought about by the addition of one to four water molecules

机译：纤维二糖通过DFT方法逐步水合：1.通过添加1-4个水分子引起的构象和结构变化
- 作者：Bosma WB;Appell M;Willett JL;Momany FA
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
85.First-principle studies of gaseous aromatic amino acid histidine

机译：气态芳香族氨基酸组氨酸的第一性原理研究
- 作者：Huang ZJ;Yu WB;Lin ZJ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
86.Electronic structure, Raman and infrared spectra, and vibrational assignment of carboplatin. Density functional theory studies

机译：电子结构，拉曼光谱和红外光谱以及卡铂的振动分配。密度泛函理论研究
- 作者：Wysokinski R;Kuduk-Jaworska J;Michalska D
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
87.Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C-2

机译：C-2基态和最低激发态的三阶广义Van Vleck摄动理论研究
- 作者：Jiang WY;Khait YG;Hoffmann MR
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
88.Study of mechanisms of some caffeine biological effects via computer simulation of its interactions with DNA fragments

机译：通过计算机模拟咖啡因与DNA片段相互作用的机制研究某些咖啡因的生物学效应
- 作者：Deriabina AS;Grokhlina TI;Polteva NA;Gonzalez E;Poltev VI
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- caffeine;
- DNA;
- computer simulation;
- intermolecular interactions;
- molecular mechanics;
- DOXORUBICIN;
89.Estimation of de-deuteriation energies of lanthanum and uranium trihalides in heavy water

机译：估计重水中镧和三卤化铀的氘化能
- 作者：Sudha V;Harinipriya S;Sangaranarayanan M
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
90.A computational study of the stability ratios of spherical coloidal particles

机译：球形胶体颗粒稳定性比的计算研究
- 作者：Guaregua JA;Squitieri E;Mujica V
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- stability ratio;
- colloidal dispersion;
- critical coagulation concentration;
- COLLOIDAL PARTICLES;
- COAGULATION;
- DEPOSITION;
- SYSTEMS;
91.Predicting the site of electron transfer using DFT frontier orbitals: Studies on porphyrin attached either to quinone or hydroquinone, and quinhydrone self-assembled supramolecular complexes

机译：使用DFT前沿轨道预测电子转移的位置：对卟啉附着在醌或对苯二酚上的研究，以及对苯二酚自组装的超分子复合物
- 作者：Karr PA;Zandler ME;Beck M;Jaeger JD;McCarty AL;Smith PM;DSouza F
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
92.Selectivity study from the density functional local reactivity indices

机译：从密度泛函局部反应指数进行选择性研究
- 作者：Mineva T
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
93.Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acids

机译：一系列羧酸的pK（a）值的Moller-Plesset扰动理论计算
- 作者：Namazian M;Kalantary-Fotooh F;Noorbala MR;Searles DJ;Coote ML
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- perturbation theory;
- MP3;
- carboxylic acids;
- pK(a);
- PCM;
- acidity;
- DENSITY-FUNCTIONAL THEORY;
- AB-INITIO CALCULATIONS;
- AQUEOUS-SOLUTION;
- CONTINUUM;
- PHENOLS;
- MODELS;
94.Calculation of electronic energies and vibrational levels of molecular ions from theHamilton-Jacobi equation: H-2(+), D-2(+), T-2(+), HD+ and DT+

机译：根据汉密尔顿-雅各比方程计算H-2（+），D-2（+），T-2（+），HD +和DT +的电子能量和分子离子的振动能级
- 作者：Campos JA;Nascimento DL;Wolf M;Fonseca ALA;Nunes OAC
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- Hamilton-Jacobi equation;
- electronic energies;
- vibrational levels;
- Hylleraas' method;
- molecular ions;
- Hamp;
- 2 SPECTROSCOPIC PROPERTIES;
- STATE;
- H2;
95.The change in the vibrational anharmonicity for FH center dot center dot center dot Rg, FAM center dot center dot center dot Rg, FArH center dot center dot center dot N-2 and FArH center dot center dot center dot center dot P-2 (Rg = Ne, Ar, Kr)

机译：FH中心点中心点中心点Rg，FAM中心点中心点中心点Rg，FArH中心点中心点中心点N-2和FArH中心点中心点中心点中心点P-2（Rg = Ne，Ar，Kr）
- 作者：McDowell SAC
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
96.A theoretical study of hydration of 4-thiouracil in the electronic singlet excited state

机译：电子单重态激发态4-硫尿嘧啶水合的理论研究
- 作者：Shukla MK;Leszczynski J
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- 4-thiouracil;
- ab initio;
- excited state;
- hydration;
- molecular electrostatic potential;
- GAS-PHASE;
- MOLECULAR-STRUCTURE;
- THIOURACILS;
- DYNAMICS;
- CRYSTAL;
- SULFUR;
- URACIL;
- 2;
- 4-DITHIOURACIL;
- SPECTROSCOPY;
- TAUTOMERISM;
97.Why WrbA is weaker than flavodoxin in binding FMN. A molecular modeling study

机译：为什么WrbA在结合FMN方面比黄酮毒素弱。分子建模研究
- 作者：Ji HF;Shen L;Carey J;Grandori R;Zhang HY
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
98.Density functional study of structural and opto-electronical properties of fluoranthenopyracylene oligomers in their neutral and oxidized forms

机译：中性和氧化形式的荧蒽并亚吡喃基低聚物的结构和光电性能的密度泛函研究
- 作者：Lukes V;Matuszna K
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- fluoranthenopyracylene;
- oligomers;
- spectra;
- charged forms;
- opto-electronical properties;
- TD-DFT;
- EXCITATION-ENERGIES;
- SOLID-STATE;
- ABSORPTION;
- MOLECULES;
- EMISSION;
99.Theoretic investigation of the size and charge effects in photochemistry of heteroaromatic azides

机译：杂芳族叠氮化物光化学中尺寸和电荷效应的理论研究
- 作者：Budyka MF;Oshkin IV
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- aromatic azide;
- photodissociation;
- PM3;
- HF;
- DFT;
- EXCITED-STATES;
- PHOTODISSOCIATION;
- ACID;
100.Large scale electronic structure calculations in the study of the condensed phase

机译：凝聚相研究中的大规模电子结构计算
- 作者：van Dam HJJ;Guest MF;Sherwood P;Thomas JMH;van Lenthe JH;van Lingen JNJ;Bailey CL;Bush IJ
- 期刊名称：《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 | 2006年第3期
- GAMESS-UK;
- parallel computing;
- QM methods;
- QM/MM methods;
- DFF;
- VANADIUM-OXIDE CATALYSTS;
- COMPUTATIONAL CHEMISTRY;
- QUANTUM;
- PROGRAM;
- OPTIMIZATION;
- MECHANISMS;
- DYNAMICS;
- ENERGY;
- PATHS;
- MODEL;

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