Results 31 to 40 of about 207,343 (281)
Understanding adsorption of hydrogen atoms on graphene [PDF]
, 2008 Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory.
Cooper D. L. +6 more
core +2 more sources
Nature Communications, 2023 Electrocatalytic urea synthesis is an emerging alternative technology to the traditional energy-intensive industrial urea synthesis protocol. Novel strategies are urgently needed to promote the electrocatalytic C–N coupling process and inhibit the side ...
Yilong Zhao +9 more
doaj +1 more source
An alternate proton acceptor for excited-state proton transfer in green fluorescent protein: Rewiring GFP [PDF]
, 2008 The neutral form of the chromophore in wild-type green fluorescent protein (wtGFP) undergoes excited-state proton transfer (ESPT) upon excitation, resulting in characteristic green (508 nm) fluorescence.
Jaye, Andrew A. +5 more
core +1 more source
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
doaj +1 more source
Molecules, 2021 A new Schiff base compound, 3-(5-bromo-2-hydroxybenzylideneamino)phenol (abbreviated as BHAP) was synthesized and characterized by 1H- and 13C- nuclear magnetic resonance and infrared spectroscopies.
İsa Sıdır +4 more
doaj +1 more source
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
Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]
, 2015 In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core +1 more source
Tunneling and delocalization in hydrogen bonded systems: a study in position and momentum space
, 2009 Novel experimental and computational studies have uncovered the proton momentum distribution in hydrogen bonded systems. In this work, we utilize recently developed open path integral Car-Parrinello molecular dynamics methodology in order to study the ...
Allen M. P. +6 more
core +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
doaj +1 more source
Hydrogen Absorption Properties of Metal-Ethylene Complexes [PDF]
, 2007 Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=
D. Frenkel +7 more
core +4 more sources