Results 271 to 280 of about 1,053,365 (324)

Report ab initio

Data on ab initio band structure calculations and symmetrytopology analyses in ...
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Ab Initio Study of Formation Mechanisms and Thermochemical Properties of Reactive Oxygen Species (ROS) in Photocatalytic Processes. [PDF]

Int J Mol Sci
González S, Jaramillo-Fierro X.
europepmc   +1 more source

<i>Ab Initio</i> Speciation of Tc-Gluconate Complexes in Aqueous Systems. [PDF]

Inorg Chem
Polly R, Dardenne K, Duckworth S, Gaona X, Pruessmann T, Rothe J, Altmaier M, Geckeis H.   +7 more
europepmc   +1 more source

A Comprehensive Theory for Relativistic Polaritonic Chemistry: A Four-Component Ab Initio Treatment of Molecular Systems Coupled to Quantum Fields. [PDF]

JACS Au
Thiam G, Rossi R, Koch H, Belpassi L, Ronca E.   +4 more
europepmc   +1 more source

Feshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy Surfaces. [PDF]

J Phys Chem Lett
Horn KP, Upadhyay M, Margulis B, Reich DM, Narevicius E, Meuwly M, Koch CP.   +6 more
europepmc   +1 more source

<i>Ab initio</i> study of hydrogen and helium diffusion in Be₂Ti. [PDF]

RSC Adv
Bachurin DV, Stihl C, Vladimirov PV.
europepmc   +1 more source

Ab Initio Molecular Dynamics and Ab Initio Path Integrals

, 2002
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Технологии и оборудование химической, биотехнологической и пищевой промышленности: материалы XVIII Всероссийской научно-практической конференции студентов, аспирантов и молодых ученых с международным участием (2123 мая 2025 года, г. Бийск)
Р.И. Кравчук, С.А. Безносюк, О.А. Маслова   +2 more
semanticscholar   +2 more sources

Ab initio quantum chemistry with neural-network wavefunctions

Nature Reviews Chemistry, 2022
Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery.
J. Hermann, J. Spencer, Kenny Choo, Antonio Mezzacapo, W. Foulkes, David Pfau, Giuseppe Carleo, Frank No'e   +7 more
semanticscholar   +1 more source

Ab Initio Molecular Dynamics

Materials Science Forum, 1994
In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced.
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