| 书目名称 | Practical Aspects of Computational Chemistry II | | 副标题 | An Overview of the L | | 编辑 | Jerzy Leszczynski,Manoj K. Shukla | | 视频video | | | 概述 | Written to attract newcomers to the field of computational chemistry.Free from complicated theoretical chemistry jargon.Provides rudimentary concepts required to grasp the basics.Aimed at professional | | 图书封面 |  | | 描述 | .Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends .gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed..Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designi | | 出版日期 | Book 2012 | | 关键词 | Ab initio; DFT; Molecular mechanics; Quantum chemistry; Quantum mechanics; grand canonical ensemble; molec | | 版次 | 1 | | doi | https://doi.org/10.1007/978-94-007-0923-2 | | isbn_softcover | 978-94-007-9939-4 | | isbn_ebook | 978-94-007-0923-2 | | copyright | Springer Science+Business Media Dordrecht 2012 |
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发表于 2025-3-21 17:51:17
