scholarly journals Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects

2016 ◽  
Vol 18 (38) ◽  
pp. 26743-26754 ◽  
Author(s):  
Matias R. Fagiani ◽  
Harald Knorke ◽  
Tim K. Esser ◽  
Nadja Heine ◽  
Conrad T. Wolke ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Ion Trap ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

We use cryogenic ion trap vibrational spectroscopy to study the structure of the protonated water pentamer, H+(H2O)5, and its fully deuterated isotopologue, D+(D2O)5.

The effect of molecular dynamics sampling on the calculated observable gas-phase structures

2016 ◽  
Vol 18 (27) ◽  
pp. 18237-18245 ◽  
Author(s):  
Denis S. Tikhonov ◽  
Arseniy A. Otlyotov ◽  
Vladimir V. Rybkin
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Sampling Methods ◽  
Quantum Effects ◽  
Phase Structures ◽  
Nuclear Quantum Effects

We evaluate the performance of various ab initio molecular dynamics sampling methods for the calculation of observable gas-phase structures and probe the nuclear quantum effects.

scholarly journals Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

2018 ◽  
Vol 148 (10) ◽  
pp. 102320 ◽  
Author(s):  
Yair Litman ◽  
Davide Donadio ◽  
Michele Ceriotti ◽  
Mariana Rossi
Keyword(s):  
Finite Temperature ◽  
Decisive Role ◽  
Quantum Effects ◽  
Water Dissociation ◽  
Nuclear Quantum Effects

Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility

2010 ◽  
Vol 114 (7) ◽  
pp. 2484-2492 ◽  
Author(s):  
Briesta S. González ◽  
Eva G. Noya ◽  
Carlos Vega ◽  
Luis M. Sesé
Keyword(s):  
Water Clusters ◽  
Quantum Effects ◽  
Molecular Flexibility ◽  
Nuclear Quantum Effects

scholarly journals Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects

2014 ◽  
Vol 141 (6) ◽  
pp. 064708 ◽  
Author(s):  
Mohammad Wahiduzzaman ◽  
Christian F. J. Walther ◽  
Thomas Heine
Keyword(s):  
Hydrogen Adsorption ◽  
Metal Organic Frameworks ◽  
Quantum Effects ◽  
Metal Organic ◽  
Nuclear Quantum Effects

scholarly journals The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

2019 ◽  
Vol 151 (14) ◽  
pp. 144503
Author(s):  
Samuel J. Buxton ◽  
David Quigley ◽  
Scott Habershon
Keyword(s):  
Relative Stability ◽  
Quantum Effects ◽  
Nuclear Quantum Effects
Sign in / Sign up

Export Citation Format

Share Document