المؤلفون: Marta Martínez-Júlvez, Guillermina Goñi, Daniel Pérez-Amigot, Rubén Laplaza, Irina Alexandra Ionescu, Silvana Petrocelli, María Laura Tondo, Javier Sancho, Elena G. Orellano, Milagros Medina

المصدر: Molecules, Vol 23, Iss 1, p 29 (2017)

مصطلحات موضوعية: activity-based high-throughput screening, enzyme inhibitors, ferredoxin-NADP(H) reductase, Xanthomonas citri subsp. citri, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/23/1/29; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/40d22cd31f764e3080865b1b1ec2d86e

المؤلفون: Puck van Gerwen, Matthew D Wodrich, Ruben Laplaza, Clemence Corminboeuf

المصدر: Machine Learning: Science and Technology, Vol 4, Iss 4, p 048002 (2023)

مصطلحات موضوعية: machine learning, quantum chemistry, chemical reactions, Computer engineering. Computer hardware, TK7885-7895, Electronic computers. Computer science, QA75.5-76.95

Relation: https://doi.org/10.1088/2632-2153/acee43; https://doaj.org/toc/2632-2153; https://doaj.org/article/51ddeb5dbe264b08beef8cbc82bf32b0

الاتاحة: https://doi.org/10.1088/2632-2153/acee43
https://doaj.org/article/51ddeb5dbe264b08beef8cbc82bf32b0

المؤلفون: Matthew D. Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf

المصدر: CHIMIA, Vol 77, Iss 3 (2023)

مصطلحات موضوعية: Computational chemistry, Enantioselectivity, Homogeneous catalysis, Transition metals, Chemistry, QD1-999

Relation: https://chimia.ch/chimia/article/view/6270; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424; https://doaj.org/article/844ee600eed54858b3f5b904749b4b5c

الاتاحة: https://doi.org/10.2533/chimia.2023.139
https://doaj.org/article/844ee600eed54858b3f5b904749b4b5c

المؤلفون: Simone Gallarati, Puck van Gerwen, Alexandre A. Schoepfer, Ruben Laplaza, Clemence Corminboeuf

المصدر: CHIMIA, Vol 77, Iss 1/2 (2023)

مصطلحات موضوعية: Catalysis, Discovery, Homogeneous, Machine learning, Chemistry, QD1-999

Relation: https://www.chimia.ch/chimia/article/view/6223; https://doaj.org/toc/0009-4293; https://doaj.org/toc/2673-2424; https://doaj.org/article/dc7d9bf2d5dd4e089cea03111b6963a1

الاتاحة: https://doi.org/10.2533/chimia.2023.39
https://doaj.org/article/dc7d9bf2d5dd4e089cea03111b6963a1

المؤلفون: Sergi Vela, Ruben Laplaza, Yuri Cho, Clémence Corminboeuf

المصدر: npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)

مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765

Relation: https://doi.org/10.1038/s41524-022-00874-9; https://doaj.org/toc/2057-3960; https://doaj.org/article/b1514c26fe41474497ce122a5f76613c

الاتاحة: https://doi.org/10.1038/s41524-022-00874-9
https://doaj.org/article/b1514c26fe41474497ce122a5f76613c

المؤلفون: Silvia Romero-Tamayo, Ruben Laplaza, Adrian Velazquez-Campoy, Raquel Villanueva, Milagros Medina, Patricia Ferreira

المصدر: Oxidative Medicine and Cellular Longevity, Vol 2021 (2021)

مصطلحات موضوعية: Cytology, QH573-671

Relation: http://dx.doi.org/10.1155/2021/6673661; https://doaj.org/toc/1942-0900; https://doaj.org/toc/1942-0994; https://doaj.org/article/24d0654827f54976a06b4761e372a335

الاتاحة: https://doi.org/10.1155/2021/6673661
https://doaj.org/article/24d0654827f54976a06b4761e372a335

المؤلفون: Guillaume Fraux, Michele Ceriotti, Rose K. Cersonsky, Jakub Lála, Sofiia Chorna, Simon Liétar, MaximeScope, Nataliya Lopanitsyna, Sergey Pozdnyakov, fgrassel, Chiheb, Angelo Rossi, Andrew Tarzia, Alexander Goscinski, Daniel S. Katz, Kristen Thyng, Matthias Kellner, Rubén Laplaza, bsw466

Relation: https://github.com/lab-cosmo/chemiscope/tree/v0.8.1; https://zenodo.org/communities/eu; https://doi.org/10.5281/zenodo.3909399; https://doi.org/10.5281/zenodo.13912239; oai:zenodo.org:13912239

الاتاحة: https://doi.org/10.5281/zenodo.13912239

المؤلفون: Rubén Laplaza

Relation: https://github.com/lcmd-epfl/marc/tree/v0.1.14; https://doi.org/10.5281/zenodo.12569950; https://doi.org/10.5281/zenodo.12569951; oai:zenodo.org:12569951

الاتاحة: https://doi.org/10.5281/zenodo.12569951

المؤلفون: Rubén Laplaza, Romain Graux

Relation: https://github.com/rlaplaza/spock/tree/v.0.0.2; https://doi.org/10.5281/zenodo.12804607; https://doi.org/10.5281/zenodo.12804608; oai:zenodo.org:12804608

الاتاحة: https://doi.org/10.5281/zenodo.12804608

المؤلفون: P. Hoshiyomi, Rubén Laplaza

Relation: https://github.com/lcmd-epfl/mikimo/tree/v1.0.1; https://doi.org/10.5281/zenodo.12731465; https://doi.org/10.5281/zenodo.12731466; oai:zenodo.org:12731466

الاتاحة: https://doi.org/10.5281/zenodo.12731466

المؤلفون: Osvaldo Hernandez Cuellar, liam-o-marsh, Rubén Laplaza

Relation: https://github.com/lcmd-epfl/tools-cell2mol/tree/v.1.0.1; https://doi.org/10.5281/zenodo.10552111; https://doi.org/10.5281/zenodo.10552112; oai:zenodo.org:10552112

الاتاحة: https://doi.org/10.5281/zenodo.10552112

المؤلفون: Erna K. Wieduwilt, Roberto A. Boto, Giovanni Macetti, Rubén Laplaza, Julia Contreras-García, Alessandro Genoni

المصدر: Journal of Chemical Theory and Computation. 19:1063-1079

مصطلحات موضوعية: Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::2e595e5d5fc8f9287cb9b92769583c75
https://doi.org/10.1021/acs.jctc.2c01092

المؤلفون: Rubén Laplaza, Julen Munárriz, Julia Contreras‐García

المصدر: Conceptual Density Functional Theory. :349-374

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::47a0c1d01147356708e7c4e6b63c3786
https://doi.org/10.1002/9783527829941.ch18

المؤلفون: Rubén Laplaza (5859041), Julia Contreras-García (6268307), Franck Fuster (9533394), François Volatron (5861008), Patrick Chaquin (6696251)

مصطلحات موضوعية: Computational Chemistry and Modeling, DFT, Chemical bonding, Molecular Orbitals, Inverted bond, Superdirect bond

Relation: https://figshare.com/articles/preprint/_Direct_Inverted_and_Superdirect_Sigma_Bonds_Substituent_Angles_and_Bond_Energy_The_Case_of_the_CC_Bonds_in_Hydrocarbons_/13108133

الاتاحة: https://doi.org/10.26434/chemrxiv.13108133.v2

المؤلفون: Bruno Landeros-Rivera, Miguel Gallegos, Julen Munárriz, Rubén Laplaza, Julia Contreras-García

المصدر: Physical Chemistry Chemical Physics. 24:21538-21548

مصطلحات موضوعية: Machine Learning, General Physics and Astronomy, Electrons, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::821c9b51b0eb7efbe982dc28d3bb3b2b
https://doi.org/10.1039/d2cp01517j

المؤلفون: Rubén Laplaza

Relation: https://github.com/lcmd-epfl/molassembler_script/tree/v1.0.1; https://doi.org/10.5281/zenodo.8026916; https://doi.org/10.5281/zenodo.8026917; oai:zenodo.org:8026917

الاتاحة: https://doi.org/10.5281/zenodo.8026917

المؤلفون: Yuri Cho, Sergi Vela, Rubén Laplaza

Relation: https://github.com/lcmd-epfl/cell2mol/tree/v1.1.0; https://doi.org/10.5281/zenodo.10204037; https://doi.org/10.5281/zenodo.10204038; oai:zenodo.org:10204038

الاتاحة: https://doi.org/10.5281/zenodo.10204038

المؤلفون: Rubén Laplaza

Relation: https://github.com/lcmd-epfl/volcanic/tree/v1.0.1; https://zenodo.org/communities/nccr-catalysis; https://doi.org/10.5281/zenodo.5760796; https://doi.org/10.5281/zenodo.8229210; oai:zenodo.org:8229210

الاتاحة: https://doi.org/10.5281/zenodo.8229210

المؤلفون: Puck van Gerwen, raimon-fa, Mattuuuuh, Rubén Laplaza

Relation: https://github.com/lcmd-epfl/MLKRR/tree/v1.0.0; https://doi.org/10.5281/zenodo.8229208; https://doi.org/10.5281/zenodo.8229209; oai:zenodo.org:8229209

الاتاحة: https://doi.org/10.5281/zenodo.8229209

المؤلفون: Rubén Laplaza

Relation: https://github.com/lcmd-epfl/mlr_organocatalyst_fragments/tree/v1.0.0; https://doi.org/10.5281/zenodo.8027418; https://doi.org/10.5281/zenodo.8027419; oai:zenodo.org:8027419

الاتاحة: https://doi.org/10.5281/zenodo.8027419