Results 21 to 30 of about 663,798 (288)
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
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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
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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
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, 2000 Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the
McKoy, Vincent, Truhlar, Donald G.
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Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts
iScience, 2021 Summary: New photocatalysts are traditionally identified through trial-and-error methods. Machine learning has shown considerable promise for improving the efficiency of photocatalyst discovery from a large potential pool. Here, we describe a multi-step,
Haoxin Mai +6 more
doaj +1 more source
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
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FEBS Letters, EarlyView.In this study, we present the structure of AcrIE8.1, a previously uncharacterized anti‐CRISPR protein that inhibits the type I‐E CRISPR‐Cas system. Through a combination of structural and biochemical analyses, we demonstrate that AcrIE8.1 directly binds to the Cas11 subunit of the Cascade complex to inhibit the CRISPR‐Cas system.
Young Woo Kang, Hyun Ho Park
wiley +1 more source
Searching for stable fullerenes in space with computational chemistry
, 2019 We report a computational study of the stability and infrared (IR) vibrational spectra of neutral and singly ionised fullerene cages containing between 44 and 70 carbon atoms.
Cami, Jan +5 more
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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
The Need, Benefits, and Demonstration of a Minimization Principle for Excited States
, 2015 It is shown that the standard methods of computing excited states in truncated spaces must yield wave functions that, beyond truncation, are in principle veered away from the exact, and a remedy is demonstrated via a presented functional, F$_n$, obeying ...
Bacalis, Naoum C.
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