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1دورية أكاديمية
المؤلفون: Riccardo Palombo, Leonardo Barneschi, Laura Pedraza-González, Daniele Padula, Igor Schapiro, Massimo Olivucci
المصدر: Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
مصطلحات موضوعية: Science
وصف الملف: electronic resource
العلاقة: https://doaj.org/toc/2041-1723Test
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2دورية أكاديمية
المؤلفون: Leonardo Barneschi, Emanuele Marsili, Laura Pedraza-González, Daniele Padula, Luca De Vico, Danil Kaliakin, Alejandro Blanco-González, Nicolas Ferré, Miquel Huix-Rotllant, Michael Filatov, Massimo Olivucci
المصدر: Nature Communications, Vol 13, Iss 1, Pp 1-9 (2022)
مصطلحات موضوعية: Science
وصف الملف: electronic resource
العلاقة: https://doaj.org/toc/2041-1723Test
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3دورية أكاديمية
المؤلفون: Yuta Nakajima, Laura Pedraza-González, Leonardo Barneschi, Keiichi Inoue, Massimo Olivucci, Hideki Kandori
المصدر: Communications Biology, Vol 4, Iss 1, Pp 1-15 (2021)
مصطلحات موضوعية: Biology (General), QH301-705.5
وصف الملف: electronic resource
العلاقة: https://doaj.org/toc/2399-3642Test
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4دورية أكاديمية
المؤلفون: Leonardo Barneschi, Leonardo Rotondi, Daniele Padula
مصطلحات موضوعية: Biophysics, Cell Biology, Genetics, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, specific chemical classes, quantum chemical methods, mean absolute error, 2 )/ cc, training set ), obtained predictions using, different data set, molecular geometry impact, ≈ 20 mev, deep learning predictions, ist candidates similar, molecular learning, test set, obtaining predictions, molecular mechanics, ≈ 40, ≈ 15, ≈ 14, xtb level, qualitative point, predictive power, exploit cutting
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5دورية أكاديمية
المؤلفون: Leonardo Barneschi, Danil Kaliakin, Miquel Huix-Rotllant, Nicolas Ferré, Michael Filatov(Gulak), Massimo Olivucci
مصطلحات موضوعية: Biotechnology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, visual pigment rhodopsin, electron correlation treatment, corresponding analytical gradients, recent multistate xms, qualitatively different behavior, classical trajectories rather, two implementations, tully ’, trajectory propagation, traced back, three features, small set, restricted ensemble, mm model, methyl substitution, conjugate π, classical dynamics, caspt2 gradients
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00879.s001Test
https://figshare.com/articles/journal_contribution/Assessment_of_the_Electron_Correlation_Treatment_on_the_Quantum-Classical_Dynamics_of_Retinal_Protonated_Schiff_Base_Models_XMS-CASPT2_RMS-CASPT2_and_REKS_Methods/24525336Test -
6دورية أكاديمية
المؤلفون: Meseret Simachew Bezabih, Danil S. Kaliakin, Alejandro Blanco-González, Leonardo Barneschi, Alexander N. Tarnovsky, Massimo Olivucci
مصطلحات موضوعية: Biophysics, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ultrafast processes occurring, three environments mentioned, subsequent nonradiative decay, previously proposed mechanisms, dynamic electron correlation, drastically different depending, mechanistic picture different, static electron correlation, process takes place, hybrid quantum mechanics, acetonitrile via rms, molecular mechanics, mechanistic details, using quantum, driven quantum, state photophysics, previous studies, previous roks, one obtained, obtained using, models driven, hypothesis advanced, gas phase, electronic excitation
الإتاحة: https://doi.org/10.1021/acs.jpcb.3c06433.s001Test
https://figshare.com/articles/journal_contribution/Comparative_Study_of_Uracil_Excited-State_Photophysics_in_Water_and_Acetonitrile_via_RMS-CASPT2-Driven_Quantum-Classical_Trajectories/24759299Test -
7دورية أكاديمية
المؤلفون: Laura Pedraza-González, Leonardo Barneschi, Michał Marszałek, Daniele Padula, Luca De Vico, Massimo Olivucci
المصدر: Journal of Chemical Theory and Computation
العلاقة: info:eu-repo/grantAgreement/NSF/MPS/OAD/1710191/; info:eu-repo/grantAgreement/NIH/NATIONAL_INSTITUTE_OF_GENERAL_MEDICAL_SCIENCES/1R15GM126627-01/; https://zenodo.org/record/7303770Test; https://doi.org/10.5281/zenodo.7303770Test; oai:zenodo.org:7303770
الإتاحة: https://doi.org/10.5281/zenodo.7303770Test
https://doi.org/10.5281/zenodo.7303769Test
https://zenodo.org/record/7303770Test -
8
المؤلفون: Laura Pedraza-González, Leonardo Barneschi, Michał Marszałek, Daniele Padula, Luca De Vico, Massimo Olivucci
المصدر: Journal of Chemical Theory and Computation. 19:293-310
مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d082e7e4de9237f7108bdab005afce3Test
https://doi.org/10.1021/acs.jctc.2c00928Test -
9
المؤلفون: Laura Pedraza González, Leonardo Barneschi, Daniele Padula, Luca De Vico, Massimo Olivucci
المصدر: Topics in Current Chemistry Collections ISBN: 9783031076572
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::56f4272d2904a50757d697c94b1ca487Test
https://doi.org/10.1007/978-3-031-07658-9_5Test -
10
المؤلفون: Laura Milena Pedraza González, Leonardo Barneschi, Luca De Vico, MASSIMO OLIVUCCI, Daniele Padula
مصطلحات موضوعية: Rhodopsin, QM/MM, Rhodopsins, Photochemistry, Photobiology, Python package, Photochemistry, General Chemistry, Rhodopsins, Python package, QM/MM, Photobiology
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8713f91dbacfbb54e8a9770a0528773Test
https://hdl.handle.net/11365/1195223Test