يعرض 1 - 20 نتائج من 5,268 نتيجة بحث عن '"Molecular Theory"', وقت الاستعلام: 0.74s تنقيح النتائج
  1. 1
    Academic Journal
    Theoretically grounded approaches to account for polarization effects in fixed-charge force fields.

    المؤلفون: Jorge, Miguel1 (AUTHOR) miguel.jorge@strath.ac.uk

    المصدر: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-17. 17p.

    مصطلحات موضوعية: *POTENTIAL energy surfaces, *MOLECULAR theory, *MOLECULAR dynamics, *WORKFLOW, *FORECASTING


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  2. 2
    Academic Journal
    Theoretical insights into laser-assisted field evaporation of ionic compounds.

    المؤلفون: Xia, Yu1 (AUTHOR) yuxia.phys@outlook.com, Tang, Liangpo1 (AUTHOR), Lu, Xiaoqin1 (AUTHOR), Zhu, Shanna1 (AUTHOR)

    المصدر: Journal of Applied Physics. 10/7/2024, Vol. 136 Issue 13, p1-8. 8p.

    مصطلحات موضوعية: *MOLECULAR theory, *DENSITY functional theory, *LASER pulses, *IONIC interactions, *MOLECULAR dynamics


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  3. 3
    Academic Journal
    Forte: A suite of advanced multireference quantum chemistry methods.

    المؤلفون: Evangelista, Francesco A.1 (AUTHOR) francesco.evangelista@emory.edu, Li, Chenyang2 (AUTHOR), Verma, Prakash1 (AUTHOR), Hannon, Kevin P.1 (AUTHOR), Schriber, Jeffrey B.1,3 (AUTHOR), Zhang, Tianyuan1 (AUTHOR), Cai, Chenxi1 (AUTHOR), Wang, Shuhe1 (AUTHOR), He, Nan1 (AUTHOR), Stair, Nicholas H.1 (AUTHOR), Huang, Meng1 (AUTHOR), Huang, Renke1 (AUTHOR), Misiewicz, Jonathon P.1 (AUTHOR), Li, Shuhang1 (AUTHOR), Marin, Kevin1 (AUTHOR), Zhao, Zijun1 (AUTHOR), Burns, Lori A.4 (AUTHOR)

    المصدر: Journal of Chemical Physics. 8/14/2024, Vol. 161 Issue 6, p1-19. 19p.

    مصطلحات موضوعية: *MOLECULAR structure, *MOLECULAR theory, *QUANTUM chemistry, *RAPID prototyping, *ELECTRONIC structure


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  4. 4
    Academic Journal
    A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation.

    المؤلفون: Matsubara, Yuya1 (AUTHOR), Okabe, Ryo1 (AUTHOR), Masayama, Ren1 (AUTHOR), Watanabe, Nozomi Morishita1 (AUTHOR), Umakoshi, Hiroshi1 (AUTHOR), Kasahara, Kento1 (AUTHOR) kasahara@cheng.es.osaka-u.ac.jp, Matubayasi, Nobuyuki1 (AUTHOR) nobuyuki@cheng.es.osaka-u.ac.jp

    المصدر: Journal of Chemical Physics. 7/14/2024, Vol. 161 Issue 2, p1-15. 15p.

    مصطلحات موضوعية: *MOLECULAR theory, *MEMBRANE permeability (Biology), *PROBABILITY theory, *MOLECULAR dynamics


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  5. 5
    Academic Journal
    Evaluating aliphatic CF, CF2, and CF3 groups as vibrational Stark effect reporters.

    المؤلفون: Cruz, R.1 (AUTHOR), Ataka, K.1 (AUTHOR), Heberle, J.1,2 (AUTHOR) joachim.heberle@fu-berlin.de, Kozuch, J.1,2 (AUTHOR) jacek.kozuch@fu-berlin.de

    المصدر: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-16. 16p.

    مصطلحات موضوعية: *STARK effect, *MOLECULAR theory, *ELECTRIC fields, *DENSITY functional theory, *MOLECULAR dynamics, *ELECTROSTATIC interaction


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  6. 6
    Academic Journal
    Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons.

    المؤلفون: Wang, Siwei, Huang, Jia-Liang, Hsu, Liang-Yan

    المصدر: Journal of Chemical Physics; 12/21/2024, Vol. 161 Issue 23, p1-18, 18p

    مصطلحات موضوعية: MOLECULAR spectra, QUANTUM electrodynamics, MOLECULAR theory, POWER spectra, MOLECULES


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  7. 7
    Academic Journal
    Hydrogen bonding in glassy trehalose–water system: Insights from density functional theory and molecular dynamics simulations.

    المؤلفون: Kocherbitov, Vitaly1,2 (AUTHOR) Vitaly.Kocherbitov@mau.se, Music, Denis2,3 (AUTHOR), Veryazov, Valera4 (AUTHOR)

    المصدر: Journal of Chemical Physics. 2/28/2024, Vol. 160 Issue 8, p1-11. 11p.

    مصطلحات موضوعية: *MOLECULAR theory, *MOLECULAR dynamics, *DENSITY functional theory, *HYDROGEN bonding, *TREHALOSE, *AMORPHOUS substances


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  8. 8
    Academic Journal
    Theory and modeling of molecular modes in the NMR relaxation of fluids.

    المؤلفون: Pinheiro dos Santos, Thiago J.1 (AUTHOR), Orcan-Ekmekci, Betul2 (AUTHOR), Chapman, Walter G.1 (AUTHOR), Singer, Philip M.1 (AUTHOR) ps41@rice.edu, Asthagiri, Dilipkumar N.3 (AUTHOR)

    المصدر: Journal of Chemical Physics. 2/14/2024, Vol. 160 Issue 6, p1-16. 16p.

    مصطلحات موضوعية: *HARMONIC oscillators, *MOLECULAR theory, *MODEL theory, *DISTRIBUTION (Probability theory), *EIGENFUNCTION expansions, *NUCLEAR magnetic resonance spectroscopy, *DECAY rates (Radioactivity)


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  9. 9
    Academic Journal
    Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids.

    المؤلفون: Imamura, Kosuke1 (AUTHOR), Yokogawa, Daisuke2 (AUTHOR), Sato, Hirofumi1,3 (AUTHOR) c-d.yokogawa@g.ecc.u-tokyo.ac.jp

    المصدر: Journal of Chemical Physics. 2/7/2024, Vol. 160 Issue 5, p1-21. 21p.

    مصطلحات موضوعية: *QUANTUM chemistry, *MOLECULAR theory, *ELECTRON density, *CHEMICAL models, *INTEGRAL equations, *QUADRUPOLE ion trap mass spectrometry


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  10. 10
    Academic Journal
    Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study.

    المؤلفون: Łapczuk, Agnieszka1 (AUTHOR) agnieszka.lapczuk@pk.edu.pl, Ríos-Gutiérrez, Mar2 (AUTHOR) agnieszka.lapczuk@pk.edu.pl

    المصدر: Molecules. Jan2025, Vol. 30 Issue 1, p85. 18p.

    مصطلحات موضوعية: *ELECTRON density, *MOLECULAR theory, *NUCLEOPHILIC reactions, *QUANTUM theory, *ISOMERS

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  11. 11
    Academic Journal
    Realization of Ideal Ba Promoter State by Simultaneous Incorporation with Co into Carbon‐protective Framework for Ammonia Synthesis Catalyst.

    المؤلفون: De Silva, K. Kanishka H.1 (AUTHOR), Sato, Katsutoshi2 (AUTHOR) satou.katsutoshi.j5@f.mail.nagoya-u.ac.jp, Naito, Takahiro1 (AUTHOR), Toriyama, Takaaki3 (AUTHOR), Yamamoto, Tomokazu3 (AUTHOR), Aso, Ryotaro3 (AUTHOR), Murakami, Yasukazu3 (AUTHOR), Varadwaj, Pradeep R.1,4 (AUTHOR), Asahi, Ryoji1 (AUTHOR), Inazu, Koji5 (AUTHOR), Nagaoka, Katsutoshi1,2 (AUTHOR) nagaoka.katsutoshi.n2@f.mail.nagoya-u.ac.jp

    المصدر: Advanced Energy Materials. Dec2024, p1. 12p. 8 Illustrations.

    مصطلحات موضوعية: *MOLECULAR theory, *HETEROGENEOUS catalysts, *METAL catalysts, *MOLECULAR dynamics, *DENSITY functional theory, *COBALT catalysts


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  12. 12
    Academic Journal
    Interactions of clathrate hydrate promoters sodium dodecyl sulfate and tetrahydrofuran investigated using 1H diffusion nuclear magnetic resonance at hydrate-forming conditions.

    المؤلفون: Adkins, Zoe, Yang, Yuan, Hartman, Ryan L., Koh, Carolyn A.

    المصدر: Journal of Chemical Physics; 9/7/2024, Vol. 161 Issue 9, p1-11, 11p

    مصطلحات موضوعية: CRITICAL micelle concentration, SODIUM dodecyl sulfate, NUCLEAR magnetic resonance, MOLECULAR theory, CRITICAL temperature, GAS hydrates, HYDRATES


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  13. 13
    Academic Journal
    Molecular hydrodynamic theory of the velocity autocorrelation function.

    المؤلفون: Seyler, S. L.1 (AUTHOR) slseyler@asu.edu, Seyler, C. E.2 (AUTHOR)

    المصدر: Journal of Chemical Physics. 8/7/2023, Vol. 159 Issue 5, p1-14. 14p.

    مصطلحات موضوعية: *MOLECULAR theory, *SUPERCRITICAL fluids, *VELOCITY, *POWER spectra, *LIQUEFIED gases


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  14. 14
    Academic Journal
    Combined experiments and molecular simulations for understanding the thermo-responsive behavior and gelation of methylated glucans with different glycosidic linkages.

    المؤلفون: Liao, Qingyu1 (AUTHOR), Ren, Huimin1 (AUTHOR), Xu, Jiatong1 (AUTHOR), Wang, Pengguang1 (AUTHOR), Yuan, Baihua1,2 (AUTHOR) cherry5214@sjtu.edu.cn, Zhang, Hongbin1 (AUTHOR) hbzhang@sjtu.edu.cn

    المصدر: Journal of Colloid & Interface Science. Nov2024, Vol. 674, p315-325. 11p.

    مصطلحات موضوعية: *FOURIER transform infrared spectroscopy, *MOLECULAR theory, *MOLECULAR dynamics, *MOLECULAR structure, *HYDROGEN bonding interactions


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  15. 15
    Academic Journal
    Review of computational advances in tailoring magnesium-hydrogen interactions: Atomistic simulations meet machine learning.

    المؤلفون: Batalović, Katarina1 (AUTHOR) kciric@vin.bg.ac.rs, Paskaš Mamula, Bojana1 (AUTHOR), Medić Ilić, Mirjana1 (AUTHOR), Kuzmanović, Bojana1 (AUTHOR), Radaković, Jana1 (AUTHOR), Stanković, Branislav1 (AUTHOR), Novaković, Nikola1 (AUTHOR)

    المصدر: International Journal of Hydrogen Energy. Nov2024, Vol. 90, p114-133. 20p.

    مصطلحات موضوعية: *DENSITY functional theory, *MOLECULAR theory, *MACHINE learning, *HYDROGEN storage, *MOLECULAR dynamics


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  16. 16
    Academic Journal
    Fluid wetting and penetration characteristics in T-shaped microchannels.

    المؤلفون: Zhang, Huijie1,2 (AUTHOR), Lippert, Anja3 (AUTHOR) Anja.Lippert@bosch.com, Leonhardt, Ronny3 (AUTHOR), Tolle, Tobias3 (AUTHOR), Nagel, Luise2,3 (AUTHOR), Marić, Tomislav2 (AUTHOR) maric@mma.tu-darmstadt.de

    المصدر: Experiments in Fluids. Nov2024, Vol. 65 Issue 11, p1-14. 14p.

    مصطلحات موضوعية: *MOLECULAR theory, *AUTOMOTIVE electronics, *CONTACT angle, *INTERFACE dynamics, *FLOW velocity


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  17. 17
    Academic Journal
    Simulation and Optimization of Hole Transport Layer Performance of Lead‐Free Perovskite Solar Cells.

    المؤلفون: Zhao, Qirong1 (AUTHOR), Yang, Xiaobo2 (AUTHOR), Zhou, Bao1 (AUTHOR) zhoubao@dali.edu.cn, Xie, Zaixin1 (AUTHOR), Duan, Zhuoqi1 (AUTHOR), Zhao, Enming1 (AUTHOR), Hu, Yongmao1 (AUTHOR)

    المصدر: Advanced Theory & Simulations. Nov2024, Vol. 7 Issue 11, p1-19. 19p.

    مصطلحات موضوعية: *SOLAR cells, *MOLECULAR theory, *MOLECULAR dynamics, *THIN films, *PEROVSKITE


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  18. 18
    Academic Journal
    Rotational Spectroscopy as a Tool to Characterize Sweet Taste: The Study of Dulcin.

    المؤلفون: Juarez, Gabriela1 (AUTHOR), Alonso, Elena R.1 (AUTHOR) elenarita.alonso@uva.es, Aguado, Raúl1 (AUTHOR), León, Iker1 (AUTHOR)

    المصدر: ChemistryOpen. Nov2024, Vol. 13 Issue 11, p1-6. 6p.

    مصطلحات موضوعية: *MOLECULAR theory, *LASER spectroscopy, *MASERS, *NONNUTRITIVE sweeteners, *AMINO group

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  19. 19
    Academic Journal
    Highly Reversible Sodium‐ion Storage in A Bifunctional Nanoreactor Based on Single‐atom Mn Supported on N‐doped Carbon over MoS2 Nanosheets.

    المؤلفون: Sui, Simi1,2 (AUTHOR), Xie, Haonan1 (AUTHOR), Chen, Biao1,3 (AUTHOR) bchen@tju.edu.cn, Wang, Tianshuai4 (AUTHOR), Qi, Zijia1 (AUTHOR), Wang, Jingyi1 (AUTHOR), Sha, Junwei1 (AUTHOR), Liu, Enzuo1 (AUTHOR), Zhu, Shan2 (AUTHOR), Lei, Kaixiang2 (AUTHOR), Zheng, Shijian2 (AUTHOR), Zhou, Guangmin5 (AUTHOR), He, Chunnian1,3,6 (AUTHOR), Hu, Wenbin1,3,6 (AUTHOR), He, Fang1 (AUTHOR) fanghe@tju.edu.cn, Zhao, Naiqin1,3 (AUTHOR)

    المصدر: Angewandte Chemie. 10/21/2024, Vol. 136 Issue 43, p1-10. 10p.

    مصطلحات موضوعية: *MOLECULAR theory, *CHEMICAL kinetics, *DENSITY functional theory, *MOLECULAR dynamics, *CATALYSIS


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  20. 20
    Academic Journal
    Band Structure Engineering in 2D Metal–Organic Frameworks.

    المؤلفون: Mearini, Simone1 (AUTHOR) s.mearini@fz-juelich.de, Baranowski, Daniel1 (AUTHOR), Brandstetter, Dominik2 (AUTHOR), Windischbacher, Andreas2 (AUTHOR), Cojocariu, Iulia3,4 (AUTHOR), Gargiani, Pierluigi5 (AUTHOR), Valvidares, Manuel5 (AUTHOR), Schio, Luca6 (AUTHOR), Floreano, Luca6 (AUTHOR), Puschnig, Peter2 (AUTHOR) peter.puschnig@uni-graz.at, Feyer, Vitaliy1,7 (AUTHOR) v.feyer@fz-juelich.de, Schneider, Claus Michael1,7,8 (AUTHOR)

    المصدر: Advanced Science. 10/16/2024, Vol. 11 Issue 38, p1-8. 8p.

    مصطلحات موضوعية: *MOLECULAR theory, *PHOTOELECTRON spectroscopy, *STRUCTURAL engineering, *DENSITY functional theory, *IONIZATION energy

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