Results 61 to 70 of about 719,189 (158)
An ab Initio Investigation of Halocarbenes [PDF]
, 1999 Article on an ab initio investigation of ...
Schwartz, Martin, Marshall, Paul
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Ab-initio molecular dynamics trajectories of fully hydrated TiO2 surfaces
, 2017 <p>This data set contains trajectories of ab-initio molecular dynamics simulations of TiO<sub>2</sub> surfaces in water described in the paper:</p> <p>L.Agosta, E.G.Brandt and A.P.Lyubartsev<br> "Diffusion and ...
Brandt, Erik +5 more
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Ab Initio Few-Mode Theory for Quantum Potential Scattering Problems
Physical Review X, 2020 Few-mode models are a cornerstone of the theoretical work in quantum optics, with the famous single-mode Jaynes-Cummings model being only the most prominent example.
Dominik Lentrodt, Jörg Evers
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DFT-based ab-initio study of half-Heusler KCaP compound
, 2018 An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F (4) over bar 3m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect ...
SÜRÜCÜ, GÖKHAN +2 more
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ab initio genome annotation report and annotation
, 2023 ab initio genome annotation report and annotation. Genome Annotation Report (PDF) and Genome annotation (gff)
Carlos Arias (13841068)
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Presentation for the thesis "Computational Study of the Structure of Indium Alloys at Low Temperatures Using ab initio Methods."KEYWORDS: Density Functional Theory, Solid State Physics, Computational ...
Shin, Hongsik (Jay)
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Short range correlations and the isospin dependence of nuclear correlation functions
Physics Letters B, 2018 Pair densities and associated correlation functions provide a critical tool for introducing many-body correlations into a wide-range of effective theories.
R. Cruz-Torres +7 more
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Coupling of DFT- and ab-initio methods
, 2015 Im Rahmen der Doktorarbeit wurde untersucht, inwieweit die Kopplung von Dichtefunktionalmethoden und ab-initio-Korrelationsmethoden der Quantenchemie eine Verbesserung bezüglich beider Grenzmethoden erbringt.
Goll, Erich
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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
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ELECTRON-ARGON SCATTERING: A HIGH ANGLE MINIMUM IN DIFFERENTIAL CROSS SECTIONS
TASK Quarterly, 2001 Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation.
VIOLETTA KONOPIŃSKA +2 more
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