Results 201 to 210 of about 95,657 (238)

PNcsp+: A Periodic Number-Based Crystal Structure Prediction Method Enhanced by Machine Learning. [PDF]

J Chem Theory Comput
Oran C, Caputo R, Villars P, Tekin A.
europepmc   +1 more source

Effect of naturally occurring polymorphisms on HIV-1 integrase structure and dolutegravir binding in subtypes A1 and D

Ssekagiri A, Ssemwanga D, Bbosa N, Kateete DP, Jjingo D.   +4 more
europepmc   +1 more source

Incorporating the thermodynamic effects of temperature and pressure on modeling neuronal gating kinetics. [PDF]

PLoS One
Miller JA, Pahlavan B, Gamboa B, Santamaria F.   +3 more
europepmc   +1 more source

Physically interpretable descriptors drive the materials design of metal hydrides for hydrogen storage. [PDF]

Chem Sci
Jang SH, Zhang D, Tran HB, Jia X, Konno K, Sato R, Orimo SI, Li H.   +7 more
europepmc   +1 more source

Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer's disease. [PDF]

PLoS One
El Fadili M, Er-Rajy M, Mujwar S, Samadi A, Chtita S, Elhallaoui M.   +5 more
europepmc   +1 more source

Thermo-Flux: generation and analysis of comprehensive thermodynamic-stoichiometric metabolic network models

Smith EN, Fargier N, Losa J, Heinemann M.   +3 more
europepmc   +1 more source

Graph-Theory Approach to Element Miscibility and Alloy Design. [PDF]

Adv Sci (Weinh)
Martin A, Nguyen K, Zaatini S, Lastovich M, Gwalani B, Bogdan P, Thuo MM.   +6 more
europepmc   +1 more source

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Disposal of nuclear waste in host rock formations featuring high-saline solutions – Implementation of a thermodynamic reference database (THEREDA)

Applied Geochemistry, 2015
Abstract Research on the solubility of hazardous substances in saturated salt solutions is an ongoing task in Germany. Several institutions deliver contributions in line with their respective expertise. Scientific studies ultimately yield thermodynamic data which are used for thermodynamic equilibrium modelling.
Frank Bok, Vinzenz Brendler
exaly   +3 more sources

THEREDA: Thermodynamic reference database for geochemical modelling of nuclear waste disposal under saline conditions – Application, overview, and new developments

Applied Geochemistry
Marcus Altmaier, Frank Bok, Vinzenz Brendler   +2 more
exaly   +2 more sources

Selection of Reference Thermodynamic Data for Modelling of Deep Geological Repositories: Present and Future of the NEA Thermochemical Database Project

Journal of Solution Chemistry, 2017
The OECD Nuclear Energy Agency (NEA) works as a forum for sharing and analyzing information and experience among member countries, fostering international co-operation in the nuclear field, helping member countries to pool and maintain their technical expertise and human infrastructure, and supporting nuclear activities by providing member countries ...
Davide Costa, Maria-Eleni Ragoussi
openaire   +1 more source