Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study [PDF]
, 2005 The superprotonic phase transition (phase II --> phase I; 414 K) of cesium hydrogen sulfate, CsHSO4, was simulated using molecular dynamics with the "first principles" MSXX force field (FF).
Chisholm, Calum R. I. +3 more
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Acta Crystallographica Section E: Crystallographic Communications, 2020 4-[(Morpholin-4-yl)carbothioyl]benzoic acid, C12H13NO3S, a novel phenyl(morpholino)methanethione derivative, crystallizes in the monoclinic space group P21/n.
Finagnon Hyacinthe Agnimonhan +6 more
doaj +1 more source
Energies, 2023 Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the
Tam V.-T. Mai +7 more
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Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds [PDF]
Proceedings of the National Academy of Sciences, 1996 Low-barrier hydrogen bonds have recently been proposed as a major factor in enzyme catalysis. Here we evaluate the feasibility of transition state (TS) stabilization by low-barrier hydrogen bonds in enzymes. Our analysis focuses on the facts that ( i ) a low-barrier hydrogen bond is less stable than a regular ...
A, Warshel, A, Papazyan
openaire +2 more sources
Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
Scientific Reports, 2017 Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network.
Romain Dupuis +4 more
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Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
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Ligand Lone-Pair Influence on Hydrocarbon C-H Activation: A Computational Perspective [PDF]
, 2010 Mid to late transition metal complexes that break hydrocarbon C-H bonds by transferring the hydrogen to a heteroatom ligand while forming a metal-alkyl bond offer a promising strategy for C-H activation.
Cundari, Thomas R. +4 more
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Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface
, 2011 Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces.
Allouche +37 more
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High-pressure behavior of dense hydrogen up to 3.5 TPa from density functional theory calculations
, 2012 Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that fitted to low-
Geng, Hua Y. +3 more
core +1 more source
Gut microbiota facilitates dietary heme-induced epithelial hyperproliferation by opening the mucus barrier in colon [PDF]
, 2015 Colorectal cancer risk is associated with diets high in red meat. Heme, the pigment of red meat, induces cytotoxicity of colonic contents and elicits epithelial damage and compensatory hyperproliferation, leading to hyperplasia.
Clara Belzer +13 more
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