Improving the Capture of CO2by Substituted Monoethanolamines: Electronic Effects of Fluorine and Methyl Substituents

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Computational Comparison of the Reactions of Substituted Amines with CO2

(2010) Elaine M. Mindrup et al.   ChemSusChem

A Computational Study of the Heats of Reaction of Substituted Monoethanolamine with CO2

(2010) Hong-Bin Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT Calculations on the Role of Base in the Reaction between CO2and Monoethanolamine

(2009) Jae-Goo Shim et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A DFT study on the carbamates formation through the absorption of CO2 by AMP

(2009) Mohamed Ismael et al.   International Journal of Greenhouse Gas Control

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

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Simulation of Enthalpy and Capacity of CO2Absorption by Aqueous Amine Systems

(2008) Nichola McCann et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Complexation of Phenols and Thiophenol by Phosphine Oxides and Phosphates. Extraction, Isothermal Titration Calorimetry, and ab Initio Calculations

(2008) Ruud Cuypers et al.   JOURNAL OF PHYSICAL CHEMISTRY A