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Thermodynamic stability of hydrogen‐bonded systems in polar and nonpolar environments
Authors:Hasan Pašalić  Adélia J A Aquino  Daniel Tunega  Georg Haberhauer  Martin H Gerzabek  Herbert C Georg  Tatiane F Moraes  Kaline Coutinho  Sylvio Canuto  Hans Lischka
Institution:1. Institute for Theoretical Chemistry, University of Vienna, W?hringer Stra?e 17, 1090 Vienna, Austria;2. Department of Forest and Soil Sciences, Institute of Soil Research, University of Natural Resources and Applied Life Sciences Vienna, Peter‐Jordan‐Stra?e 82, 1190 Vienna, Austria;3. Health & Environment Department, Austrian Institute of Technology, 2444 Seibersdorf, Austria;4. Instituto de Física, Universidade Federal de Goiás, CP 131, 74001‐970 Goiania, GO, Brazil;5. Universidade de Mogi das Cruzes, CP 411, 08701‐970, Mogi das Cruzes, SP, Brazil;6. Instituto de Física, Universidade de S?o Paulo, CP 66318, 05315‐970, S?o Paulo, SP, Brazil;7. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo náměstí 2, 16610 Prague 6, Czech Republic
Abstract:
Keywords:hydrogen‐bonded systems  complexation in solution  thermodynamic properties  explicit and implicit solvation models  molecular dynamics and Monte Carlo simulations
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