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II - Ab Initio Methods for Excited States 激发态的从头算方法
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80019-6
M. Merchán, L. Serrano-Andrés
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引用次数: 46
VII - Computation of Reaction Mechanisms and Dynamics in Photobiology 光生物学中反应机理和动力学的计算
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80024-X
S. Olsen, A. Toniolo, Chaehyuk Ko, L. Manohar, Kristina Lamothe, T. Martínez
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引用次数: 8
V - Semiclassical Nonadiabatic Trajectory Computations In Photochemistry: Is The Reaction Path Enough To Understand A Photochemical Reaction Mechanism? 光化学中的半经典非绝热轨迹计算:反应路径足以理解光化学反应机理吗?
Journal of Theoretical and Computational Chemistry Pub Date : 2005-01-01 DOI: 10.1016/S1380-7323(05)80022-6
G. Worth, M. Bearpark, M. Robb
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引用次数: 3
Chapter 2 Reaction network analysis. The kinetics and mechanism of water-gas-shift reaction on Cu(111) 第二章反应网络分析。Cu(111)表面水气转换反应动力学及机理
Journal of Theoretical and Computational Chemistry Pub Date : 2004-12-31 DOI: 10.1016/S1380-7323(04)80016-5
I. Fishtik, Caitlin A. Callaghan, R. Datta
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引用次数: 1
Chapter 7 – Many-body luminescence from highly excited quantum-confined structures 第七章-高激发量子约束结构的多体发光
Journal of Theoretical and Computational Chemistry Pub Date : 2004-12-31 DOI: 10.1016/S1380-7323(04)80021-9
T. V. Shahbazyana, M. E. Raikhb
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引用次数: 0
Chapter 4 - Computer simulation of fullerenes and fullerites 第四章-富勒烯和富勒体的计算机模拟
Journal of Theoretical and Computational Chemistry Pub Date : 2004-12-31 DOI: 10.1016/S1380-7323(04)80018-9
I. Yanov, J. Leszczynski
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引用次数: 3
Chapter 9 – Simulating the structure and reactivity of oxide surfaces from first principles 第九章-从第一性原理模拟氧化物表面的结构和反应性
Journal of Theoretical and Computational Chemistry Pub Date : 2004-12-31 DOI: 10.1016/S1380-7323(04)80023-2
S. Bates, S. Elliott
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引用次数: 1
Chapter 1 – Chaos and chemistry: simple models to understand chaos in chemistry 第一章-混沌与化学:理解化学混沌的简单模型
Journal of Theoretical and Computational Chemistry Pub Date : 2004-12-31 DOI: 10.1016/S1380-7323(04)80015-3
J. André
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引用次数: 0
Chapter 5 – Theoretical Approaches to the Design of Functional Nanomaterials 第五章-功能纳米材料设计的理论方法
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80019-0
P. Tarakeshwar, Dongwook Kim, H. Lee, S. Sun, Kwang S. Kim
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引用次数: 4
Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials 用Douglas-Kroll-Hess方法研究相对论密度泛函理论的量子化学:分子和材料的有效方法
Journal of Theoretical and Computational Chemistry Pub Date : 2004-01-01 DOI: 10.1016/S1380-7323(04)80038-4
N. Rösch, A. Matveev, V. Nasluzov, Konstantin M. Neyman, L. Moskaleva, S. Krüger
{"title":"Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials","authors":"N. Rösch, A. Matveev, V. Nasluzov, Konstantin M. Neyman, L. Moskaleva, S. Krüger","doi":"10.1016/S1380-7323(04)80038-4","DOIUrl":"https://doi.org/10.1016/S1380-7323(04)80038-4","url":null,"abstract":"","PeriodicalId":17388,"journal":{"name":"Journal of Theoretical and Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2004-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72883486","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: 30
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