Conformational Preferences and Pathways for Enantiomerization and Diastereomerization of Benzyl Alcohol. Data Mining and ab Initio Quantum-Mechanical Study

2000 ◽  
Vol 65 (3) ◽  
pp. 755-766 ◽  
Author(s):  
Rainer Glaser ◽  
G. Richard Nichols
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
Benzyl Alcohol ◽  
Quantum Mechanical ◽  
Conformational Preferences ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 767 ◽  
Author(s):  
Svatava Polsterová ◽  
Martin Friák ◽  
Monika Všianská ◽  
Mojmír Šob
Keyword(s):  
Ab Initio ◽  
Phenomenological Approach ◽  
Excess Energy ◽  
Quantum Mechanical ◽  
Ab Initio Methods ◽  
Surface Energies ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Total Energies ◽  
Infinite Planar

We present a quantum-mechanical study of silver decahedral nanoclusters and nanoparticles containing from 1 to 181 atoms in their static atomic configurations corresponding to the minimum of the ab initio computed total energies. Our thermodynamic analysis compares T = 0 K excess energies (without any excitations) obtained from a phenomenological approach, which mostly uses bulk-related properties, with excess energies from ab initio calculations of actual nanoclusters/nanoparticles. The phenomenological thermodynamic modeling employs (i) the bulk reference energy, (ii) surface energies obtained for infinite planar (bulk-related) surfaces and (iii) the bulk atomic volume. We show that it can predict the excess energy (per atom) of nanoclusters/nanoparticles containing as few as 7 atoms with the error lower than 3%. The only information related to the nanoclusters/nanoparticles of interest, which enters the phenomenological modeling, is the number of atoms in the nanocluster/nanoparticle, the shape and the crystallographic orientation(s) of facets. The agreement between both approaches is conditioned by computing the bulk-related properties with the same computational parameters as in the case of the nanoclusters/nanoparticles but, importantly, the phenomenological approach is much less computationally demanding. Our work thus indicates that it is possible to substantially reduce computational demands when computing excess energies of nanoclusters and nanoparticles by ab initio methods.

Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study

2014 ◽  
Vol 16 (5) ◽  
pp. 2038-2047 ◽  
Author(s):  
P. Deepa ◽  
B. Vijaya Pandiyan ◽  
P. Kolandaivel ◽  
Pavel Hobza
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Halogen Bonds ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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