Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics

✍ Scribed by T.K. Woo; P.M. Margl; L. Deng; L. Cavallo; T. Ziegler

• Book ID: 108464049
• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 878 KB
• Volume: 50
• Category: Article
• ISSN: 0920-5861
• DOI: 10.1016/s0920-5861(98)00483-0