CALPHAD - Computer Coupling of Phase Diagrams and Thermochemistry
P Chew, A Reinhardt, Phase diagrams - Why they matter and how to predict them, JCP 158, 030902 (2023)
A Schultz, D Kofke, Virial equation of state as a new frontier for computational chemistry, JCP 157, 190901 (2022)
E Dzib, G Merino, The hindered rotor theory: A review, WIREs Comput Mol Sci 12, e1583 (2022)
N Hansen, W F van Gunsteren, Practical Aspects of Free-Energy Calculations: A Review, JCTC 10, 2632 (2014)
Y Lin, A Aleksandrov, T Simonson, B Roux, An Overview of Electrostatic Free Energy Computations for Solutions and Proteins, JCTC 10, 2690 (2014)
C Vega, E Sanz, J Abascal, E Noya, Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins, JPC 20, 153101 (2008)
L Chan, G Morris, G Hutchison, Understanding Conformational Entropy in Small Molecules, JCTC 17, 2099 (2021)
J Mewes, O Smits, Accurate elemental boiling points from first principles, PCCP 22, 24041 (2020)