首页 > 最新文献

Advances in Quantum Chemistry最新文献

英文 中文
Recent Developments in Asymptotic Expansions From Numerical Analysis and Approximation Theory 从数值分析和近似理论看渐近展开的最新进展
4区 化学 Q3 Chemistry Pub Date : 2017-08-18 DOI: 10.1016/BS.AIQ.2017.06.002
A. Sidi
{"title":"Recent Developments in Asymptotic Expansions From Numerical Analysis and Approximation Theory","authors":"A. Sidi","doi":"10.1016/BS.AIQ.2017.06.002","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.06.002","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"35-57"},"PeriodicalIF":0.0,"publicationDate":"2017-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.06.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47557243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules 组态相互作用蒙特卡罗方法在原子和分子中的推广
4区 化学 Q3 Chemistry Pub Date : 2017-08-09 DOI: 10.1016/BS.AIQ.2017.06.004
A. Roggero, F. Pederiva
{"title":"Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules","authors":"A. Roggero, F. Pederiva","doi":"10.1016/BS.AIQ.2017.06.004","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.06.004","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"241-253"},"PeriodicalIF":0.0,"publicationDate":"2017-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.06.004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43652721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties 使用图形酉群方法的时变组态相互作用:非线性电性质
4区 化学 Q3 Chemistry Pub Date : 2017-07-26 DOI: 10.1016/BS.AIQ.2017.06.003
Patrick J. Lestrange, M. Hoffmann, Xiaosong Li
{"title":"Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties","authors":"Patrick J. Lestrange, M. Hoffmann, Xiaosong Li","doi":"10.1016/BS.AIQ.2017.06.003","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.06.003","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"295-313"},"PeriodicalIF":0.0,"publicationDate":"2017-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.06.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41714162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 14
Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules 双原子分子的数值Hartree-Fock和多体计算
4区 化学 Q3 Chemistry Pub Date : 2017-07-14 DOI: 10.1016/BS.AIQ.2017.06.001
J. Morrison, J. Kobus
{"title":"Numerical Hartree–Fock and Many-Body Calculations for Diatomic Molecules","authors":"J. Morrison, J. Kobus","doi":"10.1016/BS.AIQ.2017.06.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.06.001","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"103-116"},"PeriodicalIF":0.0,"publicationDate":"2017-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.06.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46869013","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Present Status of Selected Configuration Interaction With Truncation Energy Error 截断能量误差下所选构型相互作用的现状
4区 化学 Q3 Chemistry Pub Date : 2017-07-05 DOI: 10.1016/BS.AIQ.2017.05.001
C. F. Bunge
{"title":"Present Status of Selected Configuration Interaction With Truncation Energy Error","authors":"C. F. Bunge","doi":"10.1016/BS.AIQ.2017.05.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.05.001","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"3-34"},"PeriodicalIF":0.0,"publicationDate":"2017-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.05.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45344211","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Density-Based Analysis of Spin-Resolved MP2 Method 基于密度的自旋分辨MP2方法分析
4区 化学 Q3 Chemistry Pub Date : 2017-07-03 DOI: 10.1016/BS.AIQ.2017.05.004
M. Witkowski, S. Śmiga, I. Grabowski
{"title":"Density-Based Analysis of Spin-Resolved MP2 Method","authors":"M. Witkowski, S. Śmiga, I. Grabowski","doi":"10.1016/BS.AIQ.2017.05.004","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.05.004","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"279-293"},"PeriodicalIF":0.0,"publicationDate":"2017-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.05.004","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49656023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Atomic Electronic Structure Computations With Hylleraas-CI Wave Functions 用Hylleraas CI波函数计算原子电子结构
4区 化学 Q3 Chemistry Pub Date : 2017-06-19 DOI: 10.1016/BS.AIQ.2017.04.001
F. Harris
{"title":"Atomic Electronic Structure Computations With Hylleraas-CI Wave Functions","authors":"F. Harris","doi":"10.1016/BS.AIQ.2017.04.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.04.001","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"187-210"},"PeriodicalIF":0.0,"publicationDate":"2017-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.04.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44824338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 3
Time-Dependent Linear-Response Variational Monte Carlo 时变线性响应变分蒙特卡罗
4区 化学 Q3 Chemistry Pub Date : 2017-05-08 DOI: 10.1016/bs.aiq.2017.05.005
B. Mussard, E. Coccia, E. Coccia, R. Assaraf, M. Otten, C. Umrigar, J. Toulouse
{"title":"Time-Dependent Linear-Response Variational Monte Carlo","authors":"B. Mussard, E. Coccia, E. Coccia, R. Assaraf, M. Otten, C. Umrigar, J. Toulouse","doi":"10.1016/bs.aiq.2017.05.005","DOIUrl":"https://doi.org/10.1016/bs.aiq.2017.05.005","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"255-270"},"PeriodicalIF":0.0,"publicationDate":"2017-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/bs.aiq.2017.05.005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46333271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors Ab Initio分子局域核磁屏蔽张量
4区 化学 Q3 Chemistry Pub Date : 2017-04-24 DOI: 10.1016/BS.AIQ.2017.03.001
Nabil Joudieh, A. Bağcı, P. Hoggan
{"title":"Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors","authors":"Nabil Joudieh, A. Bağcı, P. Hoggan","doi":"10.1016/BS.AIQ.2017.03.001","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.03.001","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"76 1","pages":"167-183"},"PeriodicalIF":0.0,"publicationDate":"2017-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.03.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47703672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electron-Impact Ionization Cross Sections for Inner L- and M-Subshells of Atomic Targets at Relativistic Energies 在相对论能量下原子目标内L-和m -亚壳层的电子碰撞电离截面
4区 化学 Q3 Chemistry Pub Date : 2017-04-20 DOI: 10.1016/BS.AIQ.2017.02.002
A. Haque, M. Maaza, M. Haque, M. A. R. Patoary, Md Alfaz Uddin, Md. Ismail Hossain, Md. Selim Mahbub, A. Basak, B. Saha
{"title":"Electron-Impact Ionization Cross Sections for Inner L- and M-Subshells of Atomic Targets at Relativistic Energies","authors":"A. Haque, M. Maaza, M. Haque, M. A. R. Patoary, Md Alfaz Uddin, Md. Ismail Hossain, Md. Selim Mahbub, A. Basak, B. Saha","doi":"10.1016/BS.AIQ.2017.02.002","DOIUrl":"https://doi.org/10.1016/BS.AIQ.2017.02.002","url":null,"abstract":"","PeriodicalId":7375,"journal":{"name":"Advances in Quantum Chemistry","volume":"77 1","pages":"121-165"},"PeriodicalIF":0.0,"publicationDate":"2017-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.AIQ.2017.02.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42200076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
期刊
Advances in Quantum Chemistry
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1