Exploring the Role of Decoherence in Condensed-Phase Nonadiabatic Dynamics:  A Comparison of Different Mixed Quantum/Classical Simulation Algorithms for the Excited Hydrated Electron

2006 ◽  
Vol 110 (40) ◽  
pp. 20055-20066 ◽  
Author(s):  
Ross E. Larsen ◽  
Michael J. Bedard-Hearn ◽  
Benjamin J. Schwartz
Keyword(s):  
Condensed Phase ◽  
Hydrated Electron ◽  
Nonadiabatic Dynamics ◽  
Classical Simulation ◽  
Simulation Algorithms

scholarly journals Protein crystal lattices are dynamic assemblies: the role of conformational entropy in the protein condensed phase

IUCrJ ◽  
2018 ◽  
Vol 5 (2) ◽  
pp. 130-140 ◽  
Author(s):  
Margarita Dimova ◽  
Yancho D. Devedjiev
Keyword(s):  
Condensed Phase ◽  
Protein Structures ◽  
Van Der Waals Interactions ◽  
Protein Crystal ◽  
Crystal Formation ◽  
Conformational Entropy ◽  
Crystal Lattices ◽  
Crystal Contacts ◽  
First Time

Until recently, the occurrence of conformational entropy in protein crystal contacts was considered to be a very unlikely event. A study based on the most accurately refined protein structures demonstrated that side-chain conformational entropy and static disorder might be common in protein crystal lattices. The present investigation uses structures refined using ensemble refinement to show that although paradoxical, conformational entropy is likely to be the major factor in the emergence and integrity of the protein condensed phase. This study reveals that the role of shape entropy and local entropic forces expands beyond the onset of crystallization. For the first time, the complete pattern of intermolecular interactions by protein atoms in crystal lattices is presented, which shows that van der Waals interactions dominate in crystal formation.

Roaming and chaotic behaviors in collisional and photo-initiated molecular-beam reactions: a role of classical vs. quantum nonadiabatic dynamics

2018 ◽  
Vol 29 (2) ◽  
pp. 219-232 ◽  
Author(s):  
Toshio Kasai ◽  
Dock-Chil Che ◽  
Po-Yu Tsai ◽  
Masaaki Nakamura ◽  
Balaganesh Muthiah ◽  
...  
Keyword(s):  
Molecular Beam ◽  
Nonadiabatic Dynamics

Flame Retardancy of Polymers: The Role of Specific Reactions in the Condensed Phase

2015 ◽  
Vol 301 (1) ◽  
pp. 9-35 ◽  
Author(s):  
Bernhard Schartel ◽  
Birgit Perret ◽  
Bettina Dittrich ◽  
Michael Ciesielski ◽  
Johannes Krämer ◽  
...  
Keyword(s):  
Condensed Phase ◽  
Flame Retardancy ◽  
Specific Reactions
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