Carbocations and the Complex Flavor and Bouquet of Wine: Mechanistic Aspects of Terpene Biosynthesis in Wine Grapes. [PDF]
, 2015 Computational chemistry approaches for studying the formation of terpenes/terpenoids in wines are presented, using five particular terpenes/terpenoids (1,8-cineole, α-ylangene, botrydial, rotundone, and the wine lactone), volatile compounds (or their ...
Pemberton, Ryan P +2 more
core +2 more sources
Computational Complexity in Electronic Structure [PDF]
, 2012 In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations.
Aaronson +80 more
core +3 more sources
, 2020 In the first part of this study (Paper I), we introduced the systematic improvement probability (SIP) as a tool to assess the level of improvement on absolute errors to be expected when switching between two computational chemistry methods.
Pernot, Pascal, Savin, Andreas
core +2 more sources
Autonomy and Automation. Computational modeling, reduction, and explanation in quantum chemistry [PDF]
, 2014 This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab initio methods in quantum chemistry will be investigated to draw two lessons from the analysis ...
Lenhard, Johannes
core +1 more source
Microscopic mechanism of protein cryopreservation in an aqueous solution with trehalose [PDF]
, 2013 In order to investigate the cryoprotective mechanism of trehalose on proteins, we use molecular dynamics computer simulations to study the microscopic dynamics of water upon cooling in an aqueous solution of lysozyme and trehalose.
Corradini, Dario +3 more
core +1 more source
Implementation of the Semi Empirical Kinetic Soot Model within Chemistry Tabulation Framework for Efficient Emissions Predictions in Diesel Engines [PDF]
, 2019 Soot prediction for diesel engines is a very important aspect of internal combustion engine emissions research, especially nowadays with very strict emission norms. Computational Fluid Dynamics (CFD) is often used in this research and optimisation of CFD
Gavaises, M. +6 more
core +1 more source
Efficient Tree Tensor Network States (TTNS) for Quantum Chemistry: Generalizations of the Density Matrix Renormalization Group Algorithm [PDF]
, 2013 We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group.
Chan, Garnet Kin-Lic, Nakatani, Naoki
core +2 more sources
Optimization of crystal nucleation close to a metastable fluid-fluid phase transition [PDF]
, 2015 The presence of a metastable fluid-fluid critical point is thought to dramatically influence the crystallization pathway, increasing the nucleation rate by many orders of magnitude over the predictions of classical nucleation theory.
Buldyrev, Sergey V. +5 more
core +1 more source
Molecular bases of circadian magnesium rhythms across eukaryotes
FEBS Letters, EarlyView.Circadian rhythms in intracellular [Mg2+] exist across eukaryotic kingdoms. Central roles for Mg2+ in metabolism suggest that Mg2+ rhythms could regulate daily cellular energy and metabolism. In this Perspective paper, we propose that ancestral prokaryotic transport proteins could be responsible for mediating Mg2+ rhythms and posit a feedback model ...
Helen K. Feord, Gerben van Ooijen
wiley +1 more source
FEBS Letters, EarlyView.This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley +1 more source