المؤلفون: Leonard Reuter, Arne Lüchow

المصدر: Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)

مصطلحات موضوعية: Science

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2041-1723

URL الوصول: https://doaj.org/article/9346eb059dcc47c48c1ab6fb1c47fbfe

المؤلفون: Michael A. Heuer, Leonard Reuter, Arne Lüchow

المصدر: Molecules, Vol 26, Iss 4, p 911 (2021)

مصطلحات موضوعية: probability density analysis, electronic structure, Lewis structures, chemical bonding, similarity, clustering, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/26/4/911; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/1bea15e7d8f143a98aab9d95c4309a19

المؤلفون: Kenneth J. Koziol, Hamza El Hadki, Arne Lüchow, Natalja Vogt, Jean Demaison, Ha Vinh Lam Nguyen

المصدر: Spectroscopy Journal; Volume 1; Issue 1; Pages: 49-64

مصطلحات موضوعية: microwave spectroscopy, large amplitude motion, internal rotation, rotational spectroscopy

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/spectroscj1010005

الاتاحة: https://doi.org/10.3390/spectroscj1010005

المؤلفون: Jil Ludovicy, Robin Dahl, Arne Lüchow

المصدر: Journal of Chemical Theory and Computation. 19:2792-2803

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6ae64ea60da77d0e6926cec3b6a56df1
https://doi.org/10.1021/acs.jctc.2c01229

المؤلفون: Aneta Jezierska, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, Jarosław J. Panek

المصدر: International Journal of Molecular Sciences; Volume 22; Issue 15; Pages: 8033

مصطلحات موضوعية: Naphthazarin C, 5,8-dihydroxynaphthalene-1,4-dione, hydrogen bond, gas phase, crystalline phase, DFT, MP2, DQMC, CC, HOMA index, Fukui function, AIM, SAPT, CPMD

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry and Chemical Physics; https://dx.doi.org/10.3390/ijms22158033

الاتاحة: https://doi.org/10.3390/ijms22158033

المؤلفون: Arne Lüchow, Jean Demaison, Christina Dindić, Natalja Vogt, Ha Vinh Lam Nguyen

المساهمون: Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Institut Pierre-Simon-Laplace (IPSL (FR_636)), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), ANR-18-CE29-0011,PARIS-FTMW,Un nouveau spectromètre microonde par transformée de Fourier et jet moléculaire combinant un résonateur et un chirp pulsé pour enregistrer rapidement des spectres à haute résolution et discriminer des énantiomères(2018)

المصدر: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2021, 125 (23), pp.4986-4997. ⟨10.1021/acs.jpca.1c01733⟩
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (23), pp.4986-4997. ⟨10.1021/acs.jpca.1c01733⟩

مصطلحات موضوعية: 010304 chemical physics, Chemistry, 010402 general chemistry, 01 natural sciences, Quantum chemistry, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Bond length, chemistry.chemical_compound, Crystallography, Molecular geometry, 0103 physical sciences, Molecule, Isotopologue, Rotational spectroscopy, Physical and Theoretical Chemistry, Conformational isomerism, Methyl group

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f6df5cf7dc45b6ae10dc36bdc64491e
https://doi.org/10.1021/acs.jpca.1c01733

المؤلفون: Christina Dindić, Jil Ludovicy, Vladimir Terzi, Arne Lüchow, Natalja Vogt, Jean Demaison, Ha Vinh Lam Nguyen

المساهمون: Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA (UMR_7583)), Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), ANR-18-CE29-0011,PARIS-FTMW,Un nouveau spectromètre microonde par transformée de Fourier et jet moléculaire combinant un résonateur et un chirp pulsé pour enregistrer rapidement des spectres à haute résolution et discriminer des énantiomères(2018)

المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2022, 24, pp.3804-3815. ⟨10.1039/D1CP04478H⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Fourier Analysis, Molecular Conformation, General Physics and Astronomy, Thiophenes, Physical and Theoretical Chemistry, Microwaves

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cd231be9e481819c926a38680cbb761
https://hal.archives-ouvertes.fr/hal-03592004/document

المؤلفون: Leonard Reuter, Arne Lüchow

المصدر: Physical Chemistry Chemical Physics. 22:25892-25903

مصطلحات موضوعية: Physics, 010304 chemical physics, Atoms in molecules, General Physics and Astronomy, Probability density function, 010402 general chemistry, 01 natural sciences, Bond order, 0104 chemical sciences, Lewis structure, symbols.namesake, Quantum mechanics, 0103 physical sciences, symbols, Valence bond theory, Limit (mathematics), Physical and Theoretical Chemistry, Wave function, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a12cf5154d2629b5c2bba0339c7b0b5
https://doi.org/10.1039/d0cp02209h

المؤلفون: Arne Lüchow, Leonard Reuter

المصدر: Nature Communications
Nature Communications, Vol 12, Iss 1, Pp 1-8 (2021)
Nature Communications 12, 4820 (2021). doi:10.1038/s41467-021-25091-8

مصطلحات موضوعية: Computational chemistry, Multidisciplinary, Science, Hückel's rule, Method development, General Physics and Astronomy, Aromaticity, General Chemistry, Resonance (particle physics), General Biochemistry, Genetics and Molecular Biology, Article, Lewis structure, Delocalized electron, Theoretical physics, symbols.namesake, symbols, Molecular orbital, Valence bond theory, ddc:500, Wave function, Quantum chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b613901ade3ec05f14249141e7fabf38

المؤلفون: Arne Lüchow, Leonard Reuter

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::bde5118b4939129f39a4fefbcc9ae0fc
https://doi.org/10.26434/chemrxiv.13274930

المؤلفون: Leonard Reuter, Arne Lüchow

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5eab6a9375b0a08cc6d0beef90ff9eb1
https://doi.org/10.26434/chemrxiv.12145413.v2

المؤلفون: Arne Lüchow, Raphael Berner, René Petz

المصدر: Zeitschrift für Naturforschung A. 69:279-286

مصطلحات موضوعية: Physics, Quantum monte carlo method, Quantum Monte Carlo, Dynamic Monte Carlo method, General Physics and Astronomy, Sampling (statistics), Node (circuits), Monte Carlo method in statistical physics, Statistical physics, Physical and Theoretical Chemistry, Diffusion (business), Mathematical Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::dae9233fbde23662cd6eec2c41697d1f
https://doi.org/10.5560/zna.2014-0002

المؤلفون: Shigenori Tanaka, Pierre-Nicholas Roy, Lubos Mitas, Cody A. Melton, Michel Caffarel, Thomas Applencourt, Emmanuel Giner, Anthony Scemama, Norm M. Tubman, Yubo Yang, Sharon Hammes-Schiffer, David M. Ceperley, Yukiumi Kita, Masanori Tachikawa, Noureddine Absi, Philip E. Hoggan, Christoph Schulte, Arne Lüchow, Kevin Gasperich, Kenneth D. Jordan, Matúš Dubecký, Kenta Hongo, Ryo Maezono, Dmitri Iouchtchenko, Stuart M. Rothstein, Egor Ospadov

Resource Type: eBook.

الموضوعات: Monte Carlo method, Quantum chemistry, Catalysis--Mathematical models, Many-body problem

Categories: SCIENCE / Chemistry / Computational & Molecular Modeling, SCIENCE / Chemistry / Physical & Theoretical

المؤلفون: Arne Lüchow

المصدر: Journal of Computational Chemistry. 35:854-864

مصطلحات موضوعية: Physics, Electron pair, Electron density, General Chemistry, Lewis structure, Computational Mathematics, symbols.namesake, Pauli exclusion principle, Quantum mechanics, symbols, Single bond, Wave function, Spin (physics), Lone pair

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::da2d960bc052d231b6713b79495fb404
https://doi.org/10.1002/jcc.23561

المؤلفون: Arne Lüchow, Kaveh Haghighi Mood

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), 010304 chemical physics, Strongly Correlated Electrons (cond-mat.str-el), Chemistry, Quantum Monte Carlo, FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, Energy minimization, 01 natural sciences, 0104 chemical sciences, Condensed Matter - Strongly Correlated Electrons, Atomic orbital, Physics - Chemical Physics, 0103 physical sciences, Dynamic Monte Carlo method, Diffusion Monte Carlo, Complete active space, Physical and Theoretical Chemistry, Atomic physics, Wave function, Ground state, Physics - Computational Physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e3170b07ff01a272f1fdc4e181dfd44

المؤلفون: René Petz, Arne Lüchow

المصدر: Journal of Computational Chemistry. 32:2619-2626

مصطلحات موضوعية: Computational Mathematics, Electron pair, Electron density, Chemistry, Gas electron diffraction, Dexter electron transfer, Atoms in molecules, General Chemistry, Electron, Atomic physics, Valence electron, Electron localization function

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53cfeeb1abd8ec03673d11b9fa978cc6
https://doi.org/10.1002/jcc.21841

المؤلفون: Arne Lüchow

المصدر: Wiley Interdisciplinary Reviews: Computational Molecular Science. 1:388-402

مصطلحات موضوعية: Physics, Quantum Monte Carlo, Complex system, Electron, Biochemistry, Classical physics, Computer Science Applications, Computational Mathematics, Acceleration, Materials Chemistry, Molecule, Statistical physics, Physical and Theoretical Chemistry, Quantum, Complement (set theory)

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::2e32eb7598b3fa9f8dafb7f351a59e71
https://doi.org/10.1002/wcms.40

المؤلفون: Arne Lüchow, Sebastian Klahm

المصدر: Chemical Physics Letters. 600:7-9

مصطلحات موضوعية: Physics::Computational Physics, Physics, Quantum monte carlo method, Quantum Monte Carlo, General Physics and Astronomy, Butane, Rotational barrier, Computational physics, chemistry.chemical_compound, Coupled cluster, chemistry, Dynamic Monte Carlo method, Statistical physics, Physical and Theoretical Chemistry, Diffusion (business), Monte Carlo molecular modeling

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::cf30b562b2ad5d83bdf6b7c1c08b1661
https://doi.org/10.1016/j.cplett.2014.03.044

المؤلفون: Arne Lüchow, Rene Petz, Annett Schwarz

المصدر: Zeitschrift für Physikalische Chemie. 224:343-355

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::d271ce228fa28cc1e45ec23cfcb451f1
https://doi.org/10.1524/zpch.2010.6109

المؤلفون: Thomas Wieland, Jan Sielk, Arne Lüchow

المصدر: Journal of Molecular Structure: THEOCHEM. 910:8-13

مصطلحات موضوعية: Chemistry, Sodium, Inorganic chemistry, chemistry.chemical_element, Faujasite, engineering.material, Condensed Matter Physics, Biochemistry, Ion, chemistry.chemical_compound, Adsorption, engineering, Molecule, Destabilisation, Methanol, Physical and Theoretical Chemistry, Zeolite

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::317d4b0c50ef9bb2edac15f9a6e4a1ed
https://doi.org/10.1016/j.theochem.2009.06.009