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Parallel Computing in Computational Chemistry, ACS Symposium Series 592, ACS Washington DC, USA. Timothy G. Mattson (Ed.), 222 +viii pp., price $69.95 计算化学中的并行计算，ACS研讨会系列592，ACS华盛顿特区，美国Timothy G.Mattson（编辑），222+viii页，价格69.95美元
Electronic Journal of Theoretical Chemistry Pub Date : 1996-01-01 DOI: 10.1002/ejtc.18
A. Hinchliffe
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引用次数: 2
Ab initio study of 3-furyl fulgide II. Substituent effects on photochemical reactions 3-呋喃基黄精的从头算研究Ⅱ。光化学反应中的取代基效应
Electronic Journal of Theoretical Chemistry Pub Date : 1996-01-01 DOI: 10.1002/ejtc.24
Y. Yoshioka, M. Irie
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引用次数: 5
Effect of the environment on chemical binding 环境对化学结合的影响
Electronic Journal of Theoretical Chemistry Pub Date : 1996-01-01 DOI: 10.1002/ejtc.7
J. C. A. Boeyens
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引用次数: 0
An ab initio study of the triplet polarizabilities of LiFLi+, NaFNa+ and KFK+ LiFLi+、NaFNa+和KFK三重态极化率的从头算研究+
Electronic Journal of Theoretical Chemistry Pub Date : 1995-01-01 DOI: 10.1002/ejtc.1
J. S. Craw, A. Hinchliffe
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引用次数: 1
Ab initio CHF-GIAO 13C nuclear shielding calculations on carbohydrates 碳水化合物的从头算CHF-GIAO 13C核屏蔽计算
Electronic Journal of Theoretical Chemistry Pub Date : 1995-01-01 DOI: 10.1002/ejtc.3
P. J. Wilson, D. M. Durran, B. J. Howlin, G. A. Webb
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引用次数: 3
Quadruplet polarizabilites of alkali-halide clusters 碱金属卤化物团簇的四重极化率
Electronic Journal of Theoretical Chemistry Pub Date : 1995-01-01 DOI: 10.1002/ejtc.2
J. S. Craw, A. Hinchliffe
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引用次数: 0
Approximations in the computation of molecular polarization maps 分子极化图计算中的近似
Electronic Journal of Theoretical Chemistry Pub Date : 1995-01-01 DOI: 10.1002/ejtc.6
I. Alkorta, J. J. Perez
{"title":"Approximations in the computation of molecular polarization maps","authors":"I. Alkorta, J. J. Perez","doi":"10.1002/ejtc.6","DOIUrl":"https://doi.org/10.1002/ejtc.6","url":null,"abstract":"SUMMARY In order to assess the effect of different approximations involved in the computation of molecular polarization potential maps, two sources of inaccuracies were analysed in the present work. First, the effect of non-linear contributions of the electric field, and second the effect of using an uncoupled Hartree‐Fock perturbation scheme for its evaluation. The study was carried out at the Hartree‐Fock level using the standard basis sets: 3‐21G, 6‐31G and 6‐31G* on six different molecules: hydrogen cyanide, formaldehyde, urea, acetone, furan and pyrrole. The results show that non-linear effects can be up to 4% of the total polarization when a unit charge is used for the computation of the polarization maps. Regarding the use of an approximate treatment for the calculation of the perturbation energy, the study reflects that the average underestimation of the polarization potential provided by the uncoupled scheme ranges from 4 to 15% depending on the system considered.","PeriodicalId":100404,"journal":{"name":"Electronic Journal of Theoretical Chemistry","volume":"1 1","pages":"26-37"},"PeriodicalIF":0.0,"publicationDate":"1995-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/ejtc.6","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71997729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Quadruplet polarizabilites of alkali-halide clusters 碱卤化物簇的四重态极化率
Electronic Journal of Theoretical Chemistry Pub Date : 1900-01-01 DOI: 10.1002/EJTC.2
J. Craw, A. Hinchliffe
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引用次数: 0
Predictions of peptide and protein backbone structural parameters from first principles. IV: Systematic comparisons of calculated N—C(α)—C′ angles with peptide crystal structures 从第一性原理预测肽和蛋白质主干结构参数。IV:计算的N-C (α) -C '角与肽晶体结构的系统比较
Electronic Journal of Theoretical Chemistry Pub Date : 1900-01-01 DOI: 10.1002/EJTC.4
Xiaoqin Jiang, M. Cao, S. Q. Newton, L. Schäfer, E. Paulus
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引用次数: 2
An ab initio study of the triplet polarizabilities of LiFLi+, NaFNa+ and KFK+ LiFLi+， NaFNa+和KFK+三重态极性的从头算研究
Electronic Journal of Theoretical Chemistry Pub Date : 1900-01-01 DOI: 10.1002/EJTC.1
J. Craw, A. Hinchliffe
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引用次数: 1
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