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Annual reports in computational chemistry最新文献

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Intermolecular Network Theory: A General Approach for Understanding the Structural and Dynamic Properties of Liquids and Solutions 分子间网络理论:理解液体和溶液结构和动力学性质的一般方法
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.003
A. Clark
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引用次数: 5
Modeling Laser-Induced Molecule Excitations Using Real-Time, Time-Dependent Density Functional Theory 利用实时、时变密度泛函理论建模激光诱导的分子激发
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.001
A. Bende
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引用次数: 0
Chemical Bonding, Reactivity, and Viability of Large Boron Clusters 大硼团簇的化学键、反应性和活力
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.004
J. T. Muya, M. Nguyen, A. Ceulemans
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引用次数: 2
A Computational Perspective on Multichannel Scattering Theory with Applications to Physical and Nuclear Chemistry 多通道散射理论的计算展望及其在物理和核化学中的应用
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.005
S. Taioli, S. Simonucci
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引用次数: 9
NMR Calculations for Paramagnetic Molecules and Metal Complexes 顺磁性分子和金属配合物的核磁共振计算
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.006
J. Autschbach
{"title":"NMR Calculations for Paramagnetic Molecules and Metal Complexes","authors":"J. Autschbach","doi":"10.1016/BS.ARCC.2015.09.006","DOIUrl":"https://doi.org/10.1016/BS.ARCC.2015.09.006","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"11 1","pages":"3-36"},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.ARCC.2015.09.006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54059664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 21
The Nonlocal Correlation Density Functional VV10: A Successful Attempt to Accurately Capture Noncovalent Interactions 非局部相关密度泛函VV10:准确捕获非共价相互作用的成功尝试
Annual reports in computational chemistry Pub Date : 2015-01-01 DOI: 10.1016/BS.ARCC.2015.09.002
J. Calbo, E. Ortí, J. Sancho‐García, J. Aragó
{"title":"The Nonlocal Correlation Density Functional VV10: A Successful Attempt to Accurately Capture Noncovalent Interactions","authors":"J. Calbo, E. Ortí, J. Sancho‐García, J. Aragó","doi":"10.1016/BS.ARCC.2015.09.002","DOIUrl":"https://doi.org/10.1016/BS.ARCC.2015.09.002","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"11 1","pages":"37-102"},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/BS.ARCC.2015.09.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"54059571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 16
Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales. 透过树木看森林：大长度尺度下的细胞膜连续模拟。
Annual reports in computational chemistry Pub Date : 2014-01-01 Epub Date: 2014-12-04 DOI: 10.1016/B978-0-444-63378-1.00003-3
Kayla Sapp, Roie Shlomovitz, Lutz Maibaum
{"title":"Seeing the Forest in Lieu of the Trees: Continuum Simulations of Cell Membranes at Large Length Scales.","authors":"Kayla Sapp, Roie Shlomovitz, Lutz Maibaum","doi":"10.1016/B978-0-444-63378-1.00003-3","DOIUrl":"10.1016/B978-0-444-63378-1.00003-3","url":null,"abstract":"<p><p>Biological membranes exhibit long-range spatial structure in both chemical composition and geometric shape, which gives rise to remarkable physical phenomena and important biological functions. Continuum models that describe these effects play an important role in our understanding of membrane biophysics at large length scales. We review the mathematical framework used to describe both composition and shape degrees of freedom, and present best practices to implement such models in a computer simulation. We discuss in detail two applications of continuum models of cell membranes: the formation of microemulsion and modulated phases, and the effect of membrane-mediated interactions on the assembly of membrane proteins.</p>","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"10 ","pages":"47-76"},"PeriodicalIF":0.0,"publicationDate":"2014-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4567254/pdf/nihms-718584.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"34001418","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: 0
Folding of Conjugated Proteins 共轭蛋白的折叠
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06013-5
Dalit Shental-Bechor, O. Arviv, Tzachi Hagai, Y. Levy
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引用次数: 4
Atomistic Modeling of Solid Oxide Fuel Cells 固体氧化物燃料电池的原子模型
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06011-1
C. Turner, Xian Wang, K. Lau, W. An, B. I. Dunlap
{"title":"Atomistic Modeling of Solid Oxide Fuel Cells","authors":"C. Turner, Xian Wang, K. Lau, W. An, B. I. Dunlap","doi":"10.1016/S1574-1400(10)06011-1","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06011-1","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"6 1","pages":"201-234"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06011-1","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56635733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 2
Antibiotics Targeting the Ribosome: Structure-Based Design and the Nobel Prize 靶向核糖体的抗生素:基于结构的设计与诺贝尔奖
Annual reports in computational chemistry Pub Date : 2010-01-01 DOI: 10.1016/S1574-1400(10)06009-3
E. Sherer
{"title":"Antibiotics Targeting the Ribosome: Structure-Based Design and the Nobel Prize","authors":"E. Sherer","doi":"10.1016/S1574-1400(10)06009-3","DOIUrl":"https://doi.org/10.1016/S1574-1400(10)06009-3","url":null,"abstract":"","PeriodicalId":88823,"journal":{"name":"Annual reports in computational chemistry","volume":"67 1","pages":"139-166"},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1574-1400(10)06009-3","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56636178","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 7
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