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

scholarly journals Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huziel E. Sauceda ◽  
Valentin Vassilev-Galindo ◽  
Stefan Chmiela ◽  
Klaus-Robert Müller ◽  
Alexandre Tkatchenko
Keyword(s):  
Finite Temperature ◽  
Electrostatic Interactions ◽  
Zero Point ◽  
Quantum Effects ◽  
Van Der Waals Interactions ◽  
Interatomic Distances ◽  
Point Energy ◽  
Molecular Bond ◽  
Energy Surfaces ◽  
Nuclear Quantum Effects

AbstractNuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often enhance electronic interactions and, in turn, can result in dynamical molecular stabilization at finite temperature. The underlying physical mechanism promoted by NQE depends on the particular interaction under consideration. First, the effective reduction of interatomic distances between functional groups within a molecule can enhance the n → π* interaction by increasing the overlap between molecular orbitals or by strengthening electrostatic interactions between neighboring charge densities. Second, NQE can localize methyl rotors by temporarily changing molecular bond orders and leading to the emergence of localized transient rotor states. Third, for noncovalent van der Waals interactions the strengthening comes from the increase of the polarizability given the expanded average interatomic distances induced by NQE. The implications of these boosted interactions include counterintuitive hydroxyl–hydroxyl bonding, hindered methyl rotor dynamics, and molecular stiffening which generates smoother free-energy surfaces. Our findings yield new insights into the versatile role of nuclear quantum fluctuations in molecules and materials.

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.

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

The main directions of educational policy of Finland

2020 ◽  
Vol 11 (2) ◽  
pp. 6-13
Author(s):  
K. E. Stupak ◽  
Keyword(s):  
Higher Education ◽  
Education Policy ◽  
Education System ◽  
Decisive Role ◽  
The State ◽  
Vocational Education And Training ◽  
State Education Policy ◽  
Role Of The State ◽  
State Education

The article deals with analyzing the main streams of the education policy in Finland, which reflect the relationship between a person and society in modern socio–economic conditions. Such policy directs the system of education to change the person and his mind himself. Finland using its education system, has long before been concerned about preparing people for the future by reforming approaches to teaching in schools and higher education institutions. As a result, it has achieved world–wide recognition and top positions in various ratings have resulted. Therefore, today there is a great interest of scientists in certain issues of education functioning in Finland. Thus, G. Androshchuk, V. Butova. I. Zhernokleeva, T. Pushkareva and others study in their works the purpose and decisive role of Finland's education policy in the development of the education system. S. Grinyuk and V. Zagvozdkin pay attention to the practical the steps of reforming the Finnish system of education. T. Drobyshevsk investigates the system of providing educational services in Finland as a sector of knowledge production. L. Volynets, P. Kukharchuk consider the principles of the state education policy of Finland. L. Smolskaya examines the role of the state policy in implementing the "Finnish phenomenon"; P. Basyliuk and Yu. Kulykova, focus attention on the study of the evolution of the system of higher education in Finland; O. Scherbak reveals peculiarities of vocational education and training.

Democratization in Serbia: An Analysis of Rational Choice and Structuralist Explanations

2015 ◽  
Author(s):  
Dunja Apostolov-Dimitrijevic
Keyword(s):  
Rational Choice ◽  
Path Dependence ◽  
Theoretical Perspective ◽  
Political Leadership ◽  
Decisive Role ◽  
The Other ◽  
Internal Factors ◽  
Transitional Societies ◽  
The Face

This paper explains political democratization in Post-Milosevic Serbia, utilizing two different accounts of the democratization process: one rooted in the rational choice framework and the other in structuralism. While rational choice explains the decisive role of political leadership in overcoming path dependence, the structuralist explanations show the transnational linkages that encourage democratization in the face of domestic setbacks. This particular debate between the two types of explanations represents the larger debate concerning the role of internal factors and external linkages in propelling democratization in transitional societies. The paper concludes by integrating the two sets of explanations offered by each theoretical perspective, in order to develop a coherent understanding of Serbia's democratization.   Full text available at: https://doi.org/10.22215/rera.v9i1.240

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