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The Gibbs Paradox: Early History and Solutions
Entropy, 2018 This article is a detailed history of the Gibbs paradox, with philosophical morals. It purports to explain the origins of the paradox, to describe and criticize solutions of the paradox from the early times to the present, to use the history of ...
Olivier Darrigol
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SHS Web of Conferences, 2016 This study aimed to investigate the impact of virtual chemistry laboratory instruction on pre-service science teachers’ scientific process skills.
Mutlu Ayfer, Şeşen Burçin Acar
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An investigation of equilibrium concepts [PDF]
A different approach to modeling of the thermochemistry of rocket engine combustion phenomena is presented. The methodology described is based on the hypothesis of a new variational principle applicable to compressible fluid mechanics. This hypothesis is
Prozan, R. J.
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Structure and thermochemistry of K$_2$Rb, KRb$_2$ and K$_2$Rb$_2$
, 2010 The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies of the fragment and product energetics.
Byrd, Jason N. +2 more
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, 2018 Magnetized winds may be important in dispersing protoplanetary disks and influencing planet formation. We carry out global full magnetohydrodynamic simulations in axisymmetry, coupled with ray-tracing radiative transfer, consistent thermochemistry, and ...
Bai, Xue-Ning +2 more
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Thermochemical equilibrium calculations of high-temperature O2 generation on the early Earth: Giant asteroid impacts on land [PDF]
Journal of the Serbian Chemical Society, 2003 Earths atmosphere is composed primarily of N2 and O2. The origin of free O2 in the early Earths atmosphere is still subject of considerable debate.1 Theoretical models suggest that the initial form of free O2 in the atmosphere has been oceanic H2O ...
PAVLE I. PREMOVIC
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A gyökfogó dokozahexaénsav mint agyvédő = Docosahexaenoic acid (DHA) as a free radical scavenger brain protector [PDF]
, 2007 Telítetlen zsírsavak (PUFA) fontos szerepet játszanak mint antioxidánsok az emberi testben, különös tekintettel az agyban. Lipidek szisztematikus számítási vizsgálatait az OTKA támogatás előtt már elkezdtük. A támogatás alatt 4 fő tématerületen értünk el
Csizmadia, G. Imre +2 more
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Assessment of the TCA functional in computational chemistry and solid-state physics
, 2015 We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems.
Constantin, L. A. +4 more
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Thermal Management Approach to Stabilization of Disordered Active Sites for Sabatier Reaction
Advanced ScienceThe transition metal nanocatalysts containing disordered active sites can potentially achieve efficient Sabatier reactions with high selectivity. However, it remains a challenge to maintain the stability of these active sites in such an exothermic ...
Delong Duan +8 more
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Bridging the gap between high-level quantum chemical methods and deep learning models
Machine Learning: Science and TechnologySupervised deep learning (DL) models are becoming ubiquitous in computational chemistry because they can efficiently learn complex input-output relationships and predict chemical properties at a cost significantly lower than methods based on quantum ...
Viki Kumar Prasad +2 more
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