quantumchemistry相关论文
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DFT study on the mechanism of alkylation reaction between isobutane and 2-butene catalyzed by chloro
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The major computational limitation of conventional ab initio methods is the scaling problem,because the cost of ab initi......
In order to acquire the structure information of explosive molecular with high-precision theoretical level and low time ......
Coinage Metalides:A New Type of Excess Electron Compounds with Large Nonlinear Optical Responses and
Based on the facially polarized all-cis 1,2,3,4,5,6-hexafluorocyclohexane(1),[1,2] a new kind of excess electron compoun......
Bright,ultrashort pulses generated by X-ray free-electron laser(XFEL)and high harmonic generation(HHG)light sources enab......
The major computational limitation of conventional ab initio methods is the scaling problem,because the cost of ab initi......
Quantum chemistry study of the separation behavior of pahs on the calix[4]arene-bonded stationary ph
Calixarene are macrocyclic molecules, and this kind of stationary phases have high capacity of molecular recognition.We ......
Quantum chemical programs have to provide a wide and diverse array of computational methods.The result is a software......
Meloxicam(MLX)is an oxican nonsteroidal anti-inflammatory drug.The thermal decomposition processes of MLX were inves......
The electronic structures of atom clusters Ni7O12H122+ and Ni7O12H9-of β-Ni(OH)2 were calculated by quantum chemical DV......
Differentiable programming is an emerging programming paradigm that allows people to take derivative of an output of arb......
Recent progress on discovery and properties prediction of energy materials:Simple machine learning m
In nature,the properties of matter are ultimately governed by the electronic structures.Quantum chem-istry(QC)at electro......
The geometry and the potential curve of thermal decomposition for 2, 2 dimethyl-5, 5-azotetraol (2-DMAT) are calculated ......
用量子化学的CNDO/2方法,计算了黄药与硫化铜矿物、氧化铜矿物吸附体系简化模型。计算结果表明,黄药与硫化铜矿物的作用比它与氧化......
本文研究了十四种烷基、烷氧基取代的硫杂蒽酮类光引发剂的紫外光谱特性，利用量子化学的分子轨道理论圆满地解释了硫杂蒽酮类化合物......
用半经验的量子化学方法MNDO对一系列羰基化合物进行了计算 ,由计算结果对其羰基的反应性能进行了分析......
ＱｕａｎｔｕｍＣｈｅｍｉｓｔｒｙＳｔｕｄｙｏｎＳｔｒｕｃｔｕｒｅｓｏｆＣｌｕｓｔｅｒＩｏｎｓＮｂ＿ｎＳＧｅｎｅｒａｔｅｄｂｙＬａｓｅｒＭａｓｓＳｐｅｃｔｒａＭＡＹａｎ－ｈｕｉ；ＬＩＮＭｅｎｇ－ｈａｉ；ＺＨＥＮＧＬａｎ－ｓｕｎａｎｄＬＩＵＨｏｎｇ－ｌｉ.........
采用ＣＮＤＯ／２量子化学计算方法，研究了Ｙ－Ｂａ－Ｃｕ－Ｏ熟粉及生粉的化学成键特征。计算表明，ＹＢａ＿２Ｃｕ＿３Ｏ＿（７－δ）高温超导相形成后，其中各化学键发生变化，化学键的反应活性趋于平......
量子地球化学是应用量子力学理论研究地球物质的结构物理与结构化学的一个新理论。综述了量子地球化学理论建立以来，在矿物的结构、......
