يعرض 1 - 20 نتائج من 290,068 نتيجة بحث عن '"density functional theory"', وقت الاستعلام: 0.90s تنقيح النتائج
  1. 1
    Academic Journal
    The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.

    المؤلفون: Simon, Alessandro1 (AUTHOR) alessandro-rodolfo.simon@uni-tuebingen.de, Belloni, Luc2 (AUTHOR), Borgis, Daniel3,4 (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


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  2. 2
    Academic Journal
    Crystalline–disordered–crystalline transition in nitrogen–carbon materials.

    المؤلفون: Devi, Mamta1 (AUTHOR) d19045@students.iitmandi.ac.in, Pandey, Prakash1 (AUTHOR), Sharma, Swati1 (AUTHOR) swati@iitmandi.ac.in

    المصدر: Journal of Applied Physics. 1/14/2025, Vol. 137 Issue 2, p1-11. 11p.

    مصطلحات موضوعية: *DENSITY functional theory, *CHEMICAL systems, *CRYSTAL structure, *HEAT treatment, *CHEMICAL properties


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  3. 3
    Academic Journal
    Molecular engineering charge transfer and triplet exciton formation in donor–acceptor cocrystals.

    المؤلفون: Williams, Malik L.1 (AUTHOR), Palmer, Jonathan R.1 (AUTHOR), Tyndall, Samuel B.1 (AUTHOR), Chen, Yizhe1 (AUTHOR), Young, Ryan M.1 (AUTHOR), Garzon-Ramirez, Antonio J.1 (AUTHOR), Tempelaar, Roel1 (AUTHOR), Wasielewski, Michael R.1 (AUTHOR) m-wasielewski@northwestern.edu

    المصدر: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-11. 11p.

    مصطلحات موضوعية: *DENSITY functional theory, *CHARGE transfer, *PERYLENE, *ELECTRON microscopy


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  4. 4
    Academic Journal
    Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods.

    المؤلفون: Chanda, Shamik1 (AUTHOR), Saha, Subhasish1,2 (AUTHOR), Sen, Sangita1 (AUTHOR) sangita.sen@iiserkol.ac.in

    المصدر: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-20. 20p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *CHEMICAL templates, *EQUATIONS of motion, *FUNCTIONALS, *EXCITED states


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  5. 5
    Academic Journal
    Study of photoinduced nonthermal melting of 4H-SiC under femtosecond pulse laser irradiation based on time-dependent density functional theory simulations.

    المؤلفون: Yang, Sen1,2 (AUTHOR), Lan, Yuxuan2,3 (AUTHOR), Li, Gaoming1 (AUTHOR) ligaoming@xjtu.edu.cn, Peng, Bo3 (AUTHOR) boopeng@xidian.edu.cn, Guo, Hui2,3 (AUTHOR)

    المصدر: Journal of Applied Physics. 12/28/2024, Vol. 136 Issue 24, p1-11. 11p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *FEMTOSECOND lasers, *CHEMICAL stability, *ELECTRIC breakdown, *NUCLEAR forces (Physics)


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  6. 6
    Academic Journal
    Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling.

    المؤلفون: Himmelsbach, Paula1 (AUTHOR), Holzer, Christof1 (AUTHOR) holzer@kit.edu

    المصدر: Journal of Chemical Physics. 12/28/2024, Vol. 161 Issue 24, p1-11. 11p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *EXCITED states, *CIRCULAR dichroism, *COMPUTATIONAL complexity


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  7. 7
    Academic Journal
    CO2 chemistry of Cu(100) regulated by Ni deposition and pressure.

    المؤلفون: Zhao, Rui1 (AUTHOR), Li, Ling1 (AUTHOR), Liu, Yu1 (AUTHOR), Meng, Weiwen1 (AUTHOR), Wang, Xuan1 (AUTHOR) wangxuan@zzu.edu.cn, Qiu, Hengshan1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-8. 8p.

    مصطلحات موضوعية: *DESORPTION kinetics, *DENSITY functional theory, *YIELD surfaces, *METALS, *CATALYSTS


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  8. 8
    Academic Journal
    Nonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd–Scuseria–Ernzerhof exchange-correlation functional.

    المؤلفون: Bergermann, Armin1 (AUTHOR) armin.bergermann@uni-rostock.de, Kleindienst, Lucas1 (AUTHOR), Redmer, Ronald1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 12/21/2024, Vol. 161 Issue 23, p1-6. 6p.

    مصطلحات موضوعية: *DENSITY functional theory, *MOLECULAR dynamics, *FIRST-order phase transitions, *EQUATIONS of state, *LIQUID hydrogen


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  9. 9
    Academic Journal
    On the increase of the melting temperature of water confined in one-dimensional nano-cavities.

    المؤلفون: Della Pia, Flaviano1 (AUTHOR), Zen, Andrea2,3 (AUTHOR), Kapil, Venkat1,4,5,6 (AUTHOR), Thiemann, Fabian L.7 (AUTHOR), Alfè, Dario2,3,5,6 (AUTHOR), Michaelides, Angelos1 (AUTHOR) v.kapil@ucl.ac.muk

    المصدر: Journal of Chemical Physics. 12/14/2024, Vol. 161 Issue 22, p1-10. 10p.

    مصطلحات موضوعية: *APPROXIMATION theory, *DENSITY functional theory, *MELTWATER, *PHASE diagrams, *WATER temperature


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  10. 10
    Academic Journal
    First-principles study of electron dynamics of MoS2 under femtosecond laser irradiation from deep ultraviolet to near-infrared wavelengths.

    المؤلفون: Qi, Huimin1 (AUTHOR), Wang, Jinshi1 (AUTHOR) jswang@tju.edu.cn, Xu, Zongwei1 (AUTHOR) zongweixu@tju.edu.cn, Fang, Fengzhou1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 12/14/2024, Vol. 161 Issue 22, p1-9. 9p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *ULTRAVIOLET lasers, *FEMTOSECOND lasers, *FEMTOSECOND pulses, *LASER damage, *LASER-induced breakdown spectroscopy


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  11. 11
    Academic Journal
    Density functional theory for fractional charge: Locality, size consistency, and exchange-correlation.

    المؤلفون: Kong, Jing1 (AUTHOR) jing.kong@mtsu.edu

    المصدر: Journal of Chemical Physics. 12/14/2024, Vol. 161 Issue 22, p1-13. 13p.

    مصطلحات موضوعية: *MOLECULAR size, *DENSITY functional theory, *KINETIC energy, *ELECTRONIC information resource searching, *NUMBER systems


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  12. 12
    Academic Journal
    First-principles investigation of oxygen repulsion behavior on the Ir–Hf alloy surface.

    المؤلفون: Liu, Zhongyu1,2 (AUTHOR), Hu, Zhenfeng1 (AUTHOR), Liu, Quan2 (AUTHOR), Fang, Zhen1 (AUTHOR), Wang, Haoxu1 (AUTHOR), Mo, Jinyong3 (AUTHOR), Bu, Wengang1 (AUTHOR) wgbu8673@126.com, Liang, Xiubing1 (AUTHOR) liangxb_d@163.com

    المصدر: Journal of Applied Physics. 12/7/2024, Vol. 136 Issue 21, p1-8. 8p.

    مصطلحات موضوعية: *ORBITAL hybridization, *DENSITY functional theory, *AEROSPACE industry research, *OXIDATION, *ALLOYS


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  13. 13
    Academic Journal
    Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems.

    المؤلفون: Mitra, Souvik1 (AUTHOR), Zens, Clara2 (AUTHOR), Kupfer, Stephan2 (AUTHOR), Diddens, Diddo3 (AUTHOR) d.diddens@fz-juelich.de

    المصدر: Journal of Chemical Physics. 12/7/2024, Vol. 161 Issue 21, p1-12. 12p.

    مصطلحات موضوعية: *FRONTIER orbitals, *DENSITY functional theory, *MOLECULAR orbitals, *PERTURBATION theory, *MOLECULAR dynamics, *ELECTRON configuration


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  14. 14
    Academic Journal
    Morphology- and crystal packing-dependent singlet fission and photodegradation in functionalized tetracene crystals and films.

    المؤلفون: Goldthwaite, Winston T.1 (AUTHOR), Lambertson, Evan1 (AUTHOR), Gragg, Madalyn1 (AUTHOR), Windemuller, Dean2 (AUTHOR), Anthony, John E.2 (AUTHOR), Zuehlsdorff, Tim J.3 (AUTHOR), Ostroverkhova, Oksana1 (AUTHOR) oksana@science.oregonstate.edu

    المصدر: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-22. 22p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *PHOTODIMERIZATION, *LOW temperatures, *CHARGE carriers, *ELECTRONIC equipment


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  15. 15
    Academic Journal
    Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems.

    المؤلفون: Xu, Jianhang1 (AUTHOR) shs566@princeton.edu, Zhou, Ruiyi1 (AUTHOR), Li, Tao E.2,3 (AUTHOR), Hammes-Schiffer, Sharon2,4 (AUTHOR), Kanai, Yosuke1,5 (AUTHOR)

    المصدر: Journal of Chemical Physics. 11/21/2024, Vol. 161 Issue 19, p1-14. 14p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *CONDENSED matter, *QUANTUM theory, *PROTONS, *PROOF of concept


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  16. 16
    Academic Journal
    Shock compression of crystalline TeO2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations.

    المؤلفون: Weck, Philippe F.1 (AUTHOR) pfweck@sandia.gov, Kim, Eunja2 (AUTHOR)

    المصدر: Journal of Applied Physics. 11/14/2024, Vol. 136 Issue 18, p1-9. 9p.

    مصطلحات موضوعية: *MOLECULAR dynamics, *DENSITY functional theory, *PHASE space, *VELOCITY, *ATMOSPHERIC temperature


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  17. 17
    Academic Journal
    Constructing surface oxygen vacancy in the [Bi2O2]2+ layer defects mediated Bi2MoO6 enhanced visible light responsive photocatalytic activity.

    المؤلفون: Zhu, Yali1,2 (AUTHOR), Wu, Rong1,2 (AUTHOR) wurongxju@sina.com, Li, Aolin1,2 (AUTHOR) liaolin628@xju.edu.cn, Hui, Jialei1,2 (AUTHOR), Zhang, Zhilong1,2 (AUTHOR), Wei, Shunhang3 (AUTHOR) wshusx@163.com

    المصدر: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-12. 12p.

    مصطلحات موضوعية: *PHOTODEGRADATION, *DENSITY functional theory, *RHODAMINE B, *PHOTOCATALYSTS, *VISIBLE spectra


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  18. 18
    Academic Journal
    Collision of cesium atoms on helium nanodroplets: Unraveling mechanisms for surface capture at experimental velocities.

    المؤلفون: Bonhommeau, David A.1 (AUTHOR) dbonhommeau@univ-evry.fr

    المصدر: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-10. 10p.

    مصطلحات موضوعية: *TIME-dependent density functional theory, *HELIUM atom, *MOLECULAR dynamics, *SURFACE tension, *BINDING energy


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  19. 19
    Academic Journal
    Revisiting the global minimum of Au10 clusters.

    المؤلفون: Kim, Jungyoon1 (AUTHOR) joonghankim@catholic.ac.kr, Seo, Wonil1 (AUTHOR), Park, Jeongmin1 (AUTHOR), Kim, Ingyeong1 (AUTHOR), Park, Eunji1 (AUTHOR), Kim, Joonghan1 (AUTHOR)

    المصدر: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-9. 9p.

    مصطلحات موضوعية: *DENSITY functional theory, *ISOMERS, *SPIN-orbit interactions


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  20. 20
    Academic Journal
    Evaluating nonmetal atom doping in two-dimensional VSe2 monolayers for hydrogen and oxygen electrocatalysis.

    المؤلفون: Hassan, Rabia1 (AUTHOR), Ma, Fei1 (AUTHOR) mafei@mail.xjtu.edu.cn, li, Yan1 (AUTHOR), Hassan, Rehan2 (AUTHOR), Qadir, Muhammad Farhan3 (AUTHOR)

    المصدر: Journal of Applied Physics. 11/7/2024, Vol. 136 Issue 17, p1-14. 14p.

    مصطلحات موضوعية: *DENSITY functional theory, *HYDROGEN evolution reactions, *OXYGEN evolution reactions, *COMMODITY exchanges, *MONOMOLECULAR films


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