✦ LIBER ✦

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

✍ Scribed by Řezáč, Jan; Hobza, Pavel

Book ID: 118238829
Publisher: American Chemical Society
Year: 2011
Tongue: English
Weight: 985 KB
Volume: 8
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct200751e

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Semiempirical Quantum Chemical PM6 Metho

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

✍ Řezáč, Jan; Fanfrlík, Jindřich; Salahub, Dennis; Hobza, Pavel 📂 Article 📅 2009 🏛 American Chemical Society 🌐 English ⚖ 229 KB

Comparison of linear-scaling semiempiric

Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis

✍ Stephen J. Titmuss; Peter L. Cummins; Alistair P. Rendell; Andrey A. Bliznyuk; J 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 182 KB

## Abstract QM/MM methods have been developed as a computationally feasible solution to QM simulation of chemical processes, such as enzyme‐catalyzed reactions, within a more approximate MM representation of the condensed‐phase environment. However, there has been no independent method for checking

On the performance of the semiempirical

On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions

✍ Hostaš, Jiří; Řezáč, Jan; Hobza, Pavel 📂 Article 📅 2013 🏛 Elsevier Science 🌐 English ⚖ 717 KB

Ab Initio Quantum Mechanics Analysis of

Ab Initio Quantum Mechanics Analysis of Imidazole C-H…O Water Hydrogen Bonding and a Molecular Mechanics Forcefield Correction

✍ Ornstein, Rick L.; Zheng, Ya-Jun 📂 Article 📅 1997 🏛 Adenine Press 🌐 English ⚖ 682 KB

Calculation of the Potential Energy Surf

Calculation of the Potential Energy Surface for Intermolecular Amide Hydrogen Bonds Using Semiempirical and Ab Initio Methods

✍ Adalsteinsson, Helgi; Maulitz, Andreas H.; Bruice, Thomas C. 📂 Article 📅 1996 🏛 American Chemical Society 🌐 English ⚖ 226 KB

Density Functional and Semiempirical Mol

Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules

✍ Morgado, Claudio A.; McNamara, Jonathan P.; Hillier, Ian H.; Burton, Neil A.; Vi 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 169 KB