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Cover Image, Volume 40, Issue 16
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25483
Subject(s) - cover (algebra) , hydrogen bond , cooperativity , citation , volume (thermodynamics) , molecular dynamics , image (mathematics) , computer science , chemistry , crystallography , physics , computational chemistry , library science , artificial intelligence , molecule , quantum mechanics , engineering , mechanical engineering , biochemistry
Dhivya Manogaran on page 1556 presents a combined Quantum Chemical (QC) and Molecular Dynamics (MD) study of water molecular trajectories, hydrogen bond correlation functions and hydrogen bond strengths. Highlighting an extremely facile hydrogen bond making and breaking in cyclic water trimers with a diminished cooperativity effect in the liquid phase, the study showcases that the local dynamics of small water clusters can reproduce the known bulk water properties well. DOI: 10.1002/jcc.25811