Results 41 to 50 of about 631,655 (244)
Indonesian Journal of Chemistry, 2010 The structure and NMR chemical shifts of endo-cone [CS2(p-methylcalix[4]arene)] complex have been computationally investigated using BIO+ force fields, semi-empirical (PM3) and ab initio (RHF/6-311G++(d,p)) calculations. The first comparison of ab initio
Hanggara Sudrajat +4 more
doaj +1 more source
Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure
npj Computational Materials, 2021 The tight-binding (TB) method is an ideal candidate for determining electronic and transport properties for a large-scale system. It describes the system as real-space Hamiltonian matrices expressed on a manageable number of parameters, leading to ...
Zifeng Wang +5 more
doaj +1 more source
Ab initio alpha–alpha scattering [PDF]
Nature, 2015 Processes involving alpha particles and alpha-like nuclei comprise a major part of stellar nucleosynthesis and hypothesized mechanisms for thermonuclear supernovae. In an effort towards understanding alpha processes from first principles, we describe in this letter the first ab initio calculation of alpha-alpha scattering.
Serdar Elhatisari +7 more
openaire +4 more sources
Leucine‐rich glioma inactivated 1 (LGI1) is a ganglioside‐binding protein
FEBS Letters, EarlyView.Neuronal hyperexcitability associated with a decrease/absence of the extracellular protein LGI1 has been suggested to be primarily due to the downregulation of Kv1 channel expression. The molecular mechanisms underlying this decrease have not yet been elucidated.
Kévin Debreux +7 more
wiley +1 more source
Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption [PDF]
, 2011 Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor ...
Fantacci, Simona +2 more
core +1 more source
FEBS Open Bio, EarlyView.Biophysical characterisation shows that NanX, a membrane transport protein from the major facilitator superfamily (MFS), forms both monomers and dimers after purification. AlphaFold modelling and substrate docking provide information on residues likely involved in substrate recognition for NanX and another MFS member, NanT.
Michael C. Newton‐Vesty +13 more
wiley +1 more source
Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization
Advanced Engineering Materials, EarlyView.Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier +17 more
wiley +1 more source
Simulations of proton transfer processes using reactive force fields [PDF]
, 2006 Within this thesis we presented the development of reactive force fields that are ca- pable to describe the dynamics of proton and hydrogen atom transfer processes.
Lammers, Sven
core +1 more source
The PRIMA Thesaurus for Materials Science and Engineering
Advanced Engineering Materials, EarlyView.The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa +8 more
wiley +1 more source
Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols [PDF]
, 2014 We report a combined experimental (H (Rydberg) atom photofragment translational spectroscopy) and theoretical (ab initio electronic structure and vibronic coupling calculations) study of the effects of symmetry on the photodissociation dynamics of ...
Marchetti, Barbara +3 more
core +1 more source