Quantum steam tables. Free energy calculations for H2O, D2O, H2S, and H2Se by adaptively optimized Monte Carlo Fourier path integrals

1993 ◽  
Vol 98 (6) ◽  
pp. 4991-5005 ◽  
Author(s):  
Robert Q. Topper ◽  
Qi Zhang ◽  
Yi‐Ping Liu ◽  
Donald G. Truhlar
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Path Integrals ◽  
Free Energy Calculations ◽  
Energy Calculations

Monte Carlo free energy calculations using electronic structure methods

2008 ◽  
Vol 128 (15) ◽  
pp. 154110 ◽  
Author(s):  
Daniel R. Matusek ◽  
Sébastien Osborne ◽  
Alain St-Amant
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Electronic Structure ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Electronic Structure Methods

scholarly journals Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

2020 ◽  
Vol 16 (10) ◽  
pp. 6061-6076
Author(s):  
Gregory A. Ross ◽  
Ellery Russell ◽  
Yuqing Deng ◽  
Chao Lu ◽  
Edward D. Harder ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Water Sampling ◽  
Grand Canonical Monte Carlo ◽  
Energy Calculations ◽  
Grand Canonical
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