应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » 资源 » 分子模拟：进行化学及材料性能设计的分子模拟计算（英文版）
1931/4返回列表1234下一页
查看: 4950  |  回复: 192
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
【奖励】 本帖被评价159次，作者shileijerry增加金币 127 个

shileijerry

至尊木虫 (知名作家)

[资源] 分子模拟：进行化学及材料性能设计的分子模拟计算（英文版）

Molecular Modeling for the Design of Novel Performance Chemicals and Materials
分子模拟：进行化学及材料性能设计的分子模拟计算（英文版）
出版社: CRC Press Inc (2012年3月14日)
精装: 398页   语种： 英语
ISBN: 1439840784
简介：
Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
Features
Presents applicability of MM to a very diverse set of industries ranging from pharmaceuticals to cement
Covers fundamental aspects of MM in brief and provides a comprehensive list of relevant reference for expert reading
Provides examples of DFT simulations
Highlights a molecular modeling based approach for the design of novel chemicals and materials
Details case studies from the contributors’ own work illustrating a comprehensive quantitative molecular modeling based methodology
Includes 100 color illustrations of molecular models
Reviews industrial applications including mineral processing, pharmaceuticals, ceramics, and energy storage
Summary
Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?"
Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care.
The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
目录：
Table of Contents
Basic Concepts in Molecular Modeling
Beena Rai
Rational Design of Selective Industrial Performance Chemicals Based on Molecular Modeling Computations
Beena Rai and Pradip
Molecular Modeling of Mineral Surface Reactions in Flotation
K. Hanumantha Rao
Molecular Dynamics Simulation Analysis of Solutions and Surfaces in Nonsulfide Flotation Systems
Hao Du, Xihui Yin, Orhan Ozdemir, Jin Liu, Xuming Wang, Shili Zheng, and Jan D. Miller
Application of Molecular Modeling in Pharmaceutical Crystallization and Formulation
Sendhil K. Poornachary, Pui Shan Chow, and Reginald B. H. Tan
Studies on the Microstructure in Water–Surfactant Systems Using Atomistic and Mesoscale Simulations
K. G. Ayappa and Foram M. Thakkar
Molecular Simulation of Wetting Transitions on Novel Materials
Sandip Khan and Jayant K. Singh
Molecular Modeling of Capillary Condensation in Porous Materials
Sudhir K. Singh and Jayant K. Singh
Solid–Liquid Phase Transition Under Confinement
Sang Kyu Kwak and Jayant K. Singh
Computing Transport in Materials
Mario Pinto, P. Venkata Gopala Rao, and Ajay Nandgaonkar
Simulation of Crystals with Chemical Disorder at Lattice Sites
Ricardo Grau-Crespo and Umesh V. Waghmare
Design of Compound Semiconductor Alloys Using Molecular Simulations
Jhumpa Adhikari
Structural Properties of Cement Clinker Compound by First- Principles Calculations
Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe
First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface
P. Murugan, Vijay Kumar, and Yoshiyuki Kawazoe
Index
回复此楼

» 本帖附件资源列表

» 收录本帖的淘帖专辑推荐

书籍下载网站 经典资源帖 专业书籍（外文版）WM 好书！好读！
精华网帖收集 物理化学材料类书籍 仿真建模与计算 Materials Studio专用
新能源 专业书籍【直接下载】 下载 分子动力学
专业知识 我的专辑

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2014-12-02 07:53:53
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
回帖支持 ( 显示支持度最高的前 50 名 )

子子丘水

木虫 (正式写手)

★★★★★ 五星级,优秀推荐

顶一下，感谢分享！能有中文版的就更好了！
赞一下(2人) 回复此楼
4楼2014-12-02 08:38:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
简单回复
abinitio2楼
2014-12-02 08:01   回复  
五星好评  顶一下，感谢分享！
chuntao1183楼
2014-12-02 08:13   回复  
五星好评  顶一下，感谢分享！
fengcanluoye5楼
2014-12-02 08:47   回复  
五星好评  顶一下，感谢分享！
李加伟6楼
2014-12-02 09:34   回复  
五星好评  顶一下，感谢分享！
wangth09217楼
2014-12-02 11:50   回复  
五星好评  顶一下，感谢分享！
fliboy8楼
2014-12-02 12:04   回复  
五星好评  顶一下，感谢分享！
wtiger9楼
2014-12-02 12:41   回复  
五星好评  顶一下，感谢分享！
yangxiangkxl10楼
2014-12-02 12:49   回复  
五星好评  顶一下，感谢分享！
googo6611楼
2014-12-02 13:10   回复  
五星好评  顶一下，感谢分享！
紫电12楼
2014-12-02 13:15   回复  
五星好评  顶一下，感谢分享！
吾菲小丫头13楼
2014-12-02 15:37   回复  
五星好评  顶一下，感谢分享！
海纳江河14楼
2014-12-02 16:10   回复  
五星好评  顶一下，感谢分享！
tiglon00115楼
2014-12-02 16:47   回复  
五星好评  顶一下，感谢分享！
zjys588716楼
2014-12-02 17:21   回复  
五星好评  顶一下，感谢分享！
lqshn17楼
2014-12-02 18:27   回复  
五星好评  顶一下，感谢分享！
leoabby18楼
2014-12-02 18:46   回复  
liuque19楼
2014-12-02 19:14   回复  
五星好评  顶一下，感谢分享！
以吻封缄20楼
2014-12-02 19:36   回复  
五星好评  顶一下，感谢分享！
以吻封缄21楼
2014-12-02 19:37   回复  
顶一下，感谢分享！
lerel1234522楼
2014-12-02 19:46   回复  
五星好评  顶一下，感谢分享！
jinpengfei23楼
2014-12-02 19:48   回复  
五星好评  顶一下，感谢分享！
jzw041224楼
2014-12-02 19:49   回复  
五星好评  顶一下，感谢分享！
gongxd32525楼
2014-12-02 20:27   回复  
五星好评  顶一下，感谢分享！
天涯1海角26楼
2014-12-02 20:47   回复  
五星好评  顶一下，感谢分享！
courage20127楼
2014-12-02 21:09   回复  
五星好评  顶一下，感谢分享！
sah_lee200228楼
2014-12-02 22:02   回复  
五星好评  顶一下，感谢分享！
wmnick29楼
2014-12-02 22:02   回复  
五星好评  顶一下，感谢分享！
wangpinger30楼
2014-12-02 22:23   回复  
五星好评  顶一下，感谢分享！
awmc200831楼
2014-12-02 22:36   回复  
五星好评  顶一下，感谢分享！
xianlaoshi32楼
2014-12-02 22:56   回复  
五星好评  顶一下，感谢分享！
yanjundagong33楼
2014-12-02 23:00   回复  
五星好评  顶一下，感谢分享！
happyfishs34楼
2014-12-02 23:01   回复  
五星好评  顶一下，感谢分享！
liogerrow35楼
2014-12-02 23:32   回复  
五星好评  顶一下，感谢分享！
taochaoyou36楼
2014-12-02 23:44   回复  
五星好评  顶一下，感谢分享！
wuyq650237楼
2014-12-03 05:32   回复  
五星好评  顶一下 [ 发自小木虫客户端 ]
Quan.38楼
2014-12-03 06:50   回复  
五星好评  顶一下，感谢分享！
Sdresearcher39楼
2014-12-03 07:44   回复  
五星好评  顶一下，感谢分享！
邴绍所40楼
2014-12-03 07:49   回复  
五星好评  顶一下，感谢分享！
godknows41楼
2014-12-03 08:48   回复  
五星好评  顶一下，感谢分享！
jinhuixjtu42楼
2014-12-03 09:02   回复  
五星好评  顶一下，感谢分享！
MJF62843楼
2014-12-03 09:54   回复  
五星好评  顶一下，感谢分享！
whjpeter44楼
2014-12-03 10:04   回复  
五星好评  顶一下，感谢分享！
applelpypies45楼
2014-12-03 10:10   回复  
五星好评  顶一下，感谢分享！
wangwenju46楼
2014-12-03 11:49   回复  
五星好评  顶一下，感谢分享！
zjuer47楼
2014-12-03 13:15   回复  
五星好评  顶一下，感谢分享！
yujingui48楼
2014-12-03 13:22   回复  
五星好评  顶一下，感谢分享！
lics1987021049楼
2014-12-03 13:37   回复  
五星好评  顶一下，感谢分享！
1314168apple50楼
2014-12-03 16:28   回复  
五星好评  顶一下，感谢分享！
相关版块跳转 我要订阅楼主 shileijerry 的主题更新
1931/4返回列表1234下一页
☆ 无星级 ★ 一星级 ★★★ 三星级 ★★★★★ 五星级
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
信息提示
关闭
请填处理意见
关闭