Medium Effects on the 1,3-Dipolar Cycloaddition of Pyridazinium Dicyanomethanide with Ethyl Vinyl Ketone in Pure and Mixed Solvents from QM/MM Simulations
Title: Medium Effects on the 1,3-Dipolar Cycloaddition of Pyridazinium Dicyanomethanide with Ethyl Vinyl Ketone in Pure and Mixed Solvents from QM/MM Simulations
Author(s): Yang, Xin; Xue, Ying
Source: JOURNAL OF ORGANIC CHEMISTRY, 79 (11): 4863-4870 JUN 6 2014
Document Type: Article
Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Title: Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications
Author(s): Gaus, Michael; Lu, Xiya; Elstner, Marcus; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1518-1537 APR 2014
Document Type: Article
Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Title: Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes
Author(s): Koenig, Gerhard; Hudson, Phillip S.; Boresch, Stefan; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (4): 1406-1419 APR 2014
Document Type: Article
Army ants tunneling for classical simulations
Title: Army ants tunneling for classical simulations
Author(s): Zheng, Jingjing; Xu, Xuefei; Meana-Paneda, Ruben; et al.
Source: CHEMICAL SCIENCE, 5 (5): 2091-2099 2014
Document Type: Article
Effects of Microsolvating Water on the Stability of Zwitterionic vs. Canonical Diglycine
Title: Effects of Microsolvating Water on the Stability of Zwitterionic vs. Canonical Diglycine
Author(s): Kim, Ju-Young; Won, Gang-Yeon; Lee, Sungyul
Source: BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 35 (3): 798-804 MAR 20 2014
Document Type: Article
Density functional tight binding
Title: Density functional tight binding
Author(s): Elstner, Marcus; Seifert, Gotthard
Source: PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 372 (2011): MAR 13 2014
Document Type: Review
Semiempirical quantum-chemical methods
Title: Semiempirical quantum-chemical methods
Author(s): Thiel, Walter
Source: WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (2): 145-157 MAR 2014
Document Type: Article