المؤلفون: Simon, Alessandro¹ (AUTHOR) alessandro-rodolfo.simon@uni-tuebingen.de, Belloni, Luc² (AUTHOR), Borgis, Daniel^3,4 (AUTHOR), Oettel, Martin¹ (AUTHOR) martin.oettel@uni-tuebingen.de

المصدر: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-15. 15p.

مصطلحات موضوعية: *DENSITY functionals, *DENSITY functional theory, *INTEGRAL equations, *MACHINE learning, *STATISTICAL correlation

المؤلفون: Meng, Ling

المساهمون: University/Department: Universitat de Barcelona. Facultat de Química

Thesis Advisors: Viñes Solana, Francesc, Illas i Riera, Francesc, Gamallo Belmonte, Pablo

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Catàlisi heterogènia, Catálisis heterogénea, Heterogeneus catalysis, Teoria del funcional de densitat, Funcionales de densidad, Density functionals, Ciències Experimentals i Matemàtiques

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/693272

المؤلفون: Montero de Hijes, Pablo^1,2 (AUTHOR) pablo.montero.de.hijes@univie.ac.at, Dellago, Christoph¹ (AUTHOR), Jinnouchi, Ryosuke³ (AUTHOR), Kresse, Georg^1,4 (AUTHOR)

المصدر: Journal of Chemical Physics. 10/7/2024, Vol. 161 Issue 13, p1-8. 8p.

مصطلحات موضوعية: *DENSITY functionals, *DENSITY functional theory, *MELTWATER, *WATER temperature, *MACHINE learning

المؤلفون: Jing, Xin^1,2 (AUTHOR), Suryanarayana, Phanish^1,2 (AUTHOR) phanish.suryanarayana@ce.gatech.edu

المصدر: Journal of Chemical Physics. 8/28/2024, Vol. 161 Issue 8, p1-10. 10p.

مصطلحات موضوعية: *DENSITY functionals, *FAST Fourier transforms, *FUNCTION spaces, *LAPLACIAN matrices, *DENSITY functional theory

المؤلفون: Kokott, Sebastian¹ (AUTHOR) kokott@fhi-berlin.mpg.de, Merz, Florian² (AUTHOR), Yao, Yi³ (AUTHOR), Carbogno, Christian¹ (AUTHOR), Rossi, Mariana⁴ (AUTHOR), Havu, Ville⁵ (AUTHOR), Rampp, Markus⁶ (AUTHOR), Scheffler, Matthias¹ (AUTHOR), Blum, Volker^3,7 (AUTHOR)

المصدر: Journal of Chemical Physics. 7/14/2024, Vol. 161 Issue 2, p1-17. 17p.

مصطلحات موضوعية: *DENSITY functionals, *CENTRAL processing units, *CHEMICAL systems, *ICE crystals, *ATOMS

المؤلفون: Yu, Feng¹ (AUTHOR) fengyu@xatu.edu.cn

المصدر: Journal of Chemical Physics. 6/7/2024, Vol. 160 Issue 21, p1-5. 5p.

مصطلحات موضوعية: *DENSITY functionals, *SURFACE interactions, *INFLECTION (Grammar)

مصطلحات جغرافية: MINNESOTA

المؤلفون: Fuglsbjerg, Juliane H.¹ (AUTHOR) jf@chem.ku.dk, Nagy, Dániel¹ (AUTHOR), Jensen, Hans Jørgen Aa.² (AUTHOR), Sauer, Stephan P. A.¹ (AUTHOR)

المصدر: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-18. 18p.

مصطلحات موضوعية: *DENSITY functionals, *DENSITY functional theory, *ELECTRONIC excitation, *REFERENCE values

المؤلفون: Falletta, Stefano¹ (AUTHOR) stefanofalletta@g.harvard.edu, Pasquarello, Alfredo¹ (AUTHOR)

المصدر: Journal of Applied Physics. 4/7/2024, Vol. 135 Issue 13, p1-7. 7p.

مصطلحات موضوعية: *DENSITY functionals, *POLARONS

المؤلفون: Farris, Riccardo¹ (AUTHOR), Merinov, Boris V.² (AUTHOR), Bruix, Albert¹ (AUTHOR), Neyman, Konstantin M.^1,3 (AUTHOR) konstantin.neyman@icrea.cat

المصدر: Journal of Chemical Physics. 3/28/2024, Vol. 160 Issue 12, p1-9. 9p.

مصطلحات موضوعية: *DOPING agents (Chemistry), *DENSITY functionals, *PROTON exchange membrane fuel cells, *CATALYSIS, *DENSITY functional theory

المؤلفون: Singh, Yashpal¹ (AUTHOR), Peralta, Juan E.² (AUTHOR), Jackson, Koblar A.² (AUTHOR) jacks1ka@cmich.edu

المصدر: Journal of Chemical Physics. 3/28/2024, Vol. 160 Issue 12, p1-11. 11p.

مصطلحات موضوعية: *DENSITY functionals, *BOND prices, *DENSITY functional theory, *CHEMICAL reactions, *FUNCTIONALS

المؤلفون: Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

المصدر: Journal of Chemical Physics; 1/21/2025, Vol. 162 Issue 3, p1-10, 10p

مصطلحات موضوعية: GREEN'S functions, ENERGY levels (Quantum mechanics), DENSITY functionals, ELECTRODES, MOLECULES

المؤلفون: Brémond, Éric¹ (AUTHOR) eric.bremond@u-paris.fr, José Pérez-Jiménez, Ángel² (AUTHOR), Sancho-García, Juan Carlos² (AUTHOR), Adamo, Carlo³ (AUTHOR)

المصدر: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-3. 3p.

مصطلحات موضوعية: *LAPLACE transformation, *DENSITY functionals, *PERTURBATION theory, *RESOURCE allocation, *CHAR, *SEMIDEFINITE programming

المؤلفون: Chacón, José E.¹ (AUTHOR) jechacon@unex.es, Tenreiro, Carlos² (AUTHOR)

المصدر: Statistica Neerlandica. Nov2024, Vol. 78 Issue 4, p743-758. 16p.

مصطلحات موضوعية: DENSITY functionals, DENSITY, INTEGRALS

المؤلفون: Ning, Jinliang¹ (AUTHOR) jning1@tulane.edu, Lane, Christopher² (AUTHOR), Barbiellini, Bernardo^3,4 (AUTHOR), Markiewicz, Robert S.⁴ (AUTHOR), Bansil, Arun⁴ (AUTHOR), Ruzsinszky, Adrienn¹ (AUTHOR) aruzsin@tulane.edu, Perdew, John P.¹ (AUTHOR) perdew@tulane.edu, Sun, Jianwei¹ (AUTHOR) jsun@tulane.edu

المصدر: Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-9. 9p.

مصطلحات موضوعية: *DENSITY functionals, *LATTICE dynamics, *MATERIALS science, *CUPRATES, *PHONONS, *SUPERCONDUCTIVITY

المؤلفون: Abdel-Rahman, Mohamed A.^1,2 (AUTHOR) Mohamedadel@pku.edu.cn, Morse, Mohammed K.² (AUTHOR) Mohammed.KhMoM@sci.suezuni.edu.eg, Zhao, Hao¹ (AUTHOR)

المصدر: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jan2025, Vol. 144 Issue 1, p1-14. 14p.

مصطلحات موضوعية: *DENSITY functionals, *PHYSICAL & theoretical chemistry, *COMPUTATIONAL chemistry, *QUANTUM chemistry, *ELECTRON affinity

المؤلفون: Rui, Yuting¹ (AUTHOR), Chen, Yuxinxin¹ (AUTHOR), Ivanova, Elena² (AUTHOR), Kumar, Vignesh Balaji³ (AUTHOR), Śmiga, Szymon³ (AUTHOR), Grabowski, Ireneusz³ (AUTHOR), Dral, Pavlo O.^1,3 (AUTHOR) dral@xmu.edu.cn

المصدر: Advanced Science. 12/18/2024, Vol. 11 Issue 47, p1-11. 11p.

مصطلحات موضوعية: *DENSITY functionals, *ENSEMBLE learning, *DENSITY functional theory, *DENSITY

المؤلفون: Beran, Gregory J. O.¹ (AUTHOR) gregory.beran@ucr.edu, Cook, Cameron J.¹ (AUTHOR), Unzueta, Pablo A.¹ (AUTHOR)

المصدر: Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials. Dec2024, Vol. 80 Issue 6, p606-619. 14p.

مصطلحات موضوعية: *DENSITY functionals, *PERTURBATION theory, *NATURAL orbitals, *DISCREPANCY theorem, *CRYSTAL structure

المؤلفون: Arismendi-Arrieta, Daniel J.¹ (AUTHOR), Sen, Anik¹ (AUTHOR), Eriksson, Anders¹ (AUTHOR), Broqvist, Peter¹ (AUTHOR), Kullgren, Jolla¹ (AUTHOR), Hermansson, Kersti¹ (AUTHOR) kersti@kemi.uu.se

المصدر: Journal of Chemical Physics. 11/21/2023, Vol. 159 Issue 19, p1-15. 15p.

مصطلحات موضوعية: *DENSITY functionals, *FUNCTIONAL assessment, *DENSITY functional theory, *ICE crystals, *FUNCTIONALS, *ICE, *ENERGY consumption

المؤلفون: Mazo-Sevillano, Pablo del^1,2 (AUTHOR) pablo.delmazo@uam.es, Hermann, Jan^2,3 (AUTHOR)

المصدر: Journal of Chemical Physics. 11/21/2023, Vol. 159 Issue 19, p1-11. 11p.

مصطلحات موضوعية: *DENSITY functionals, *VARIATIONAL principles, *ARTIFICIAL neural networks, *ELECTRON kinetic energy, *ELECTRON density, *FUNCTIONALS

المؤلفون: Franzke, Yannick J.¹ (AUTHOR) yannick.franzke@chemie.uni-marburg.de, Holzer, Christof² (AUTHOR) christof.holzer@kit.edu

المصدر: Journal of Chemical Physics. 11/14/2023, Vol. 159 Issue 18, p1-19. 19p.

مصطلحات موضوعية: *SPIN-orbit interactions, *DENSITY functionals, *CHEMICAL shift (Nuclear magnetic resonance), *NUCLEAR magnetic resonance, *FINITE nuclei, *UNITARY transformations, *NUCLEAR magnetic resonance spectroscopy