initio的例句大全

Theoretical calculation has been performed for the solvent effect and charge-separated excited state between tetracyanoethylene ( TCEN) and tetramethylethylene ( TME) by use of the ab initio method at the level of HF/ 6-31++ G and CASSCF ( 8,8)/ 6-31G.

用从头算方法，在HF/6-31++G和CASSCF（8,8）/6-31G基组水平上对四氰基乙烯与四甲基乙烯间电子转移的溶剂效应及电荷分离激发态进行了理论计算与研究。

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Theoretical Study on Tetrazole and Its Derivatives ( 9)& ab initio MO and Thermodynamic Calculations of Cyano Derivatives of Tetrazole

四唑及其衍生物的理论研究（9）&腈基四唑衍生物的AB INITIO和热力学计算

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To make ( a word) by derivation or composition. Theoretical Study on Tetrazole and Its Derivatives ( 8) Ab initio Study on Nitramino Derivatives of Tetrazole

衍生用派生法或复合法构（词）四唑及其衍生物的理论研究（8）硝氨四唑衍生物的从头算

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For the ab initio molecular dynamics studies on the unimoleculars decomposition of the four tetrazole derivatives, dissociation trajectories are simulated at different temperatures using the VASP package.

借助于VASP程序包，我们分别对不同温度下的反应轨迹进行了分子动力学模拟计算。

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There are times when an error or exception path means that the Business Process Definition should end.

有时，一个错误或异常路径意味着Business Process Definition应该终止。

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It is of great interest in computational and theoretical chemistry to investigate the chemical reactions and determine the reaction mechanism by using ab initio quantum chemistry calculations recently.

目前，利用量子化学从头算来研究化学反应，确定化学反应的机理是理论和计算化学的一个重要课题。

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Timer allows me to override getDefinition()'s run method and finish the test case's logic within Timer instead.

Timer使我能够重写getDefinition（）的run方法，在Timer内完成测试用例逻辑。

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Ab initio simulation on thermodynamic equation of state of fcc aluminum under high temperature and pressure

从头算方法研究面心立方铝在高温高压下的热力学状态方程

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Ab initio theoretical study of the hetero Diels-Alder reactions of 1,3-butadiene and furan with thioformaldehyde

1,3-丁二烯及呋喃与硫甲醛杂Diels-Alder反应的理论研究

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Ab initio DFT/ B3LYP calculations at 6-31G basis set level were carried out for the possible product radicals of attacked thymine by · OH.

采用密度泛函（DFT）理论中B3LYP方法在6&31G基组水平上对胸腺嘧啶（thymine，简写为“T”）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。

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In this work we present the detailed results about the studies of the multiphoton ionization of ammonia-alcohol clusters, which were performed by using a molecular beam, the laser multiphoton ionization and a time-of-flight mass spectrometer as well as ab initio calculations.

本论文中，作者通过激光、分子束和飞行时间质谱并结合从头算理论对氨与醇的二元氢键团簇的多光子电离作了系统的研究。

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An ab Initio Study of Vibrational Spectra of Nitrous Acid Isomers

亚硝酸异构体振动光谱的从头计算研究

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For the studies described in the second chapter, reaction pathways and free energy barriers for the model reaction of the peptide bond synthesis were studied by performing Ab initio calculation.

第二章中我们运用量子化学从头算的方法研究了由肽酰转移酶催化肽键形成的模型反应，并估算了各个反应的自由能垒。

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Ab initio studies of the reaction pathways and free energy barrier for alkaline hydrolysis of formamide

甲酰胺碱性水解历程与活化自由能的理论计算

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Theoretical Study of the Ion-pair Formation Process Li+ I_2 → Li~++ I_2~-: Ab initio PES and Reaction Probability

离子对生成反应Li+I2→Li~++I2~-的理论研究：从头算势能面和反应几率

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It was found that each reaction step is moderately endothermic. However, the calculated activation barriers are relatively high. Even at 500K, no formaldehyde formation was observed in our ab initio MD simulations.

研究发现，每一步反应过程都是较吸热的，而反应的活化能也相对氧化反应高，即使在500K温度下的MD也未发现有甲醛分子生成。

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The Photodissociation Mechanisms of Acrylonitrile: Ab Initio Calculations on Reaction Channels and Surface Intersections

丙烯腈的光解离机制：反应路径和势能面交叉的从头计算

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High Definition Television ( HDTV) is a new technology which is developed and syncretized by high technological production such as Information Theory, Digital Signal Processing, Computer Technology, SLSI ( Super Large Scale Integration), Communication Technology and so on.

高清晰度电视（HDTV，High Definition TeleVision）技术是融合信息论、数字信号处理、计算机技术、超大规模集成电路、通信技术等高新技术成果而综合发展起来的一项新兴前沿技术。

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First principle ab initio calculation of the electronic structure of protein molecule

蛋白质分子电子结构的第一性原理从头计算

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Investigation on the alkane VDW parameters derived from high level ab initio calculation with test particle method. The purpose of this work is to solve the parameter coupling problem and multi-solution problem in the parameter fitting process of the existing force fields.

研究了从高水平的第一原理计算出发，采用试探粒子法，系统的推导烷烃分子范德华参数的方法，以克服现有力场范德华参数拟合中的参数耦合问题和多解问题。

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