标题
A paramedic treatment for modeling explicitly solvated chemical reaction mechanisms
作者
关键词
-
出版物
Chemical Science
Volume 9, Issue 24, Pages 5341-5346
出版商
Royal Society of Chemistry (RSC)
发表日期
2018-05-30
DOI
10.1039/c8sc01424h
参考文献
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- (2017) Zhen Liu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
- (2016) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Explicitly Unraveling the Roles of Counterions, Solvent Molecules, and Electron Correlation in Solution Phase Reaction Pathways
- (2016) Mitchell C. Groenenboom et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Comparing molecules and solids across structural and alchemical space
- (2016) Sandip De et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
- (2015) Ravishankar Sundararaman et al. JOURNAL OF CHEMICAL PHYSICS
- Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
- (2015) Peter Pinski et al. JOURNAL OF CHEMICAL PHYSICS
- Single-ended transition state finding with the growing string method
- (2015) Paul M. Zimmerman JOURNAL OF COMPUTATIONAL CHEMISTRY
- A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations
- (2015) R. Erik Plata et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- ABCluster: the artificial bee colony algorithm for cluster global optimization
- (2015) Jun Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
- (2014) Kiran Mathew et al. JOURNAL OF CHEMICAL PHYSICS
- Growing string method with interpolation and optimization in internal coordinates: Method and examples
- (2013) Paul M. Zimmerman JOURNAL OF CHEMICAL PHYSICS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Reliable Transition State Searches Integrated with the Growing String Method
- (2013) Paul Zimmerman Journal of Chemical Theory and Computation
- Revised self-consistent continuum solvation in electronic-structure calculations
- (2012) Oliviero Andreussi et al. JOURNAL OF CHEMICAL PHYSICS
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Comment on the Correct Use of Continuum Solvent Models
- (2010) Junming Ho et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- (2009) Aleksandr V. Marenich et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
- (2008) Vyacheslav S. Bryantsev et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
- (2008) Alessandro Laio et al. REPORTS ON PROGRESS IN PHYSICS
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