المؤلفون: Pérez Soto, Raúl

المساهمون: University/Department: Universitat Rovira i Virgili. Departament de Química Física i Inorgànica

Thesis Advisors: raulps1bct@gmail.com, Feliu Maseras Cuní, Maria Besora Bonet

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات موضوعية: Gàbias moleculars, Microcinètiques, Química Computacional, Cajas Moleculares, Microcinéticas, Cage Molecules, Microkinetics, Computational Chemistry, Ciències

وصف الملف: application/pdf

URL الوصول: http://hdl.handle.net/10803/675415

المؤلفون: Stubbs, Christopher D., Kim, Yeonjoon, Quinn, Ethan C., Pérez-Soto, Raúl, Chen, Eugene Y.-X., Kim, Seonah

المساهمون: National Science Foundation, Advanced Materials and Manufacturing Technologies Office, Colorado State University, Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office, National Renewable Energy Laboratory

المصدر: Digital Discovery ; ISSN 2635-098X

الاتاحة: https://doi.org/10.1039/d4dd00290c
http://pubs.rsc.org/en/content/articlepdf/2025/DD/D4DD00290C

المؤلفون: Pablo-García, Sergio, Pérez-Soto, Raúl, Sabadell-Rendón, Albert, Garay-Ruiz, Diego, Nosylevskyi, Vladyslav, López, Núria

المساهمون: Office of Science, Ministerio de Ciencia e Innovación, Total, Barcelona Supercomputing Center

المصدر: Digital Discovery ; volume 3, issue 8, page 1564-1576 ; ISSN 2635-098X

الاتاحة: http://dx.doi.org/10.1039/d4dd00087k
http://pubs.rsc.org/en/content/articlepdf/2024/DD/D4DD00087K

المؤلفون: Alegre-Requena, Juan V., Sowndarya S. V., Shree, Pérez-Soto, Raúl, Alturaifi, Turki M., Paton, Robert S.

المساهمون: Ministerio de Ciencia e Innovación (España), Agencia Estatal de Investigación (España), Ministerio de Ciencia, Innovación y Universidades (España), European Commission, National Science Foundation (US), Gobierno de Aragón

وصف الملف: application/pdf

Relation: #PLACEHOLDER_PARENT_METADATA_VALUE#; info:eu-repo/grantAgreement/AEI//IJC2020-044217-I; Publisher's version; Alegre-Requena, Juan Vicente; Santhanalakkshmi Vejaykummar, Shree Sowndarya; Paton, Robert (2022). AQME paper examples. figshare. Dataset. https://doi.org/10.6084/m9.figshare.20043665.v12; https://doi.org/10.1002/wcms.1663; Sí; Wiley Interdisciplinary Reviews: Computational Molecular Science 13(5): e1663 (2023); http://hdl.handle.net/10261/345827

الاتاحة: http://hdl.handle.net/10261/345827
https://doi.org/10.1002/wcms.1663

المؤلفون: Moreno Rodríguez, Anabel, Pérez Ruíz, Jorge, Molina González, Francisco, Poveda, Ana, Pérez Soto, Raúl, Maseras, Feliu, Díaz Requejo, María Mar, Pérez Romero, Pedro José

مصطلحات موضوعية: Catalysts, Functionalization, Group 14 compounds, Hydrocarbons, Inorganic compounds

Relation: https://hdl.handle.net/10272/21350

الاتاحة: https://hdl.handle.net/10272/21350

المؤلفون: Rodríguez, Anabel M., Pérez-Ruíz, Jorge, Molina, Francisco, Poveda, Ana, Pérez-Soto, Raúl, Maseras, Feliu, Díaz-Requejo, M. Mar, Pérez, Pedro J.

المساهمون: Universidad de Huelva, Consejer?a de Econom?a, Innovaci?n, Ciencia y Empleo, Junta de Andaluc?a, Ministerio de Ciencia e Innovaci?n

المصدر: Journal of the American Chemical Society ; volume 144, issue 23, page 10608-10614 ; ISSN 0002-7863 1520-5126

الاتاحة: http://dx.doi.org/10.1021/jacs.2c03739
https://pubs.acs.org/doi/pdf/10.1021/jacs.2c03739

المؤلفون: Jung, Hojin, Stubbs, Christopher D., Kumar, Sabari, Pérez-Soto, Raúl, Song, Su-min, Kim, Yeonjoon, Kim, Seonah

الاتاحة: https://doi.org/10.26434/chemrxiv-2024-7bz9j
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/676e6a8881d2151a0215e455/original/enhancing-predictive-models-for-solubility-in-multicomponent-solvent-systems-using-semi-supervised-graph-neural-networks.pdf

المؤلفون: Pablo-García, Sergio, Pérez-Soto, Raúl, Vladyslav, Nosylevskyi, Sabadell-Rendón, Albert, Garay-Ruiz, Diego

مصطلحات موضوعية: dot, graphviz, reaction, network, chemistry, reactivity

Relation: https://github.com/spgarcica/rNets/tree/24.06; https://doi.org/10.5281/zenodo.11463948; https://doi.org/10.5281/zenodo.11463949; oai:zenodo.org:11463949

الاتاحة: https://doi.org/10.5281/zenodo.11463949
https://doi.org/10.26434/chemrxiv-2024-l7gf5

المؤلفون: Xiang, Zhanhong, Acikel, Mehmet, Hansen, Collin, Jeong, Ga-Un, Kim, Seonah, McEnally, Charles, Pérez-Soto, Raúl, Pfefferle, Lisa, Wang, David, Whoriskey, Vivian, Xuan, Yuan

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2024-lnc5x
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6685a420c9c6a5c07a30fbb3/original/the-sooting-behavior-of-lactones-as-sustainable-fuels.pdf

المؤلفون: Alegre-Requena, Juan V., Sowndarya S. V., Shree, Pérez-Soto, Raúl, Alturaifi, Turki M., Paton, Robert S.

مصطلحات الفهرس: dataset

URL: http://hdl.handle.net/10261/345835
Alegre-Requena, Juan V.; Sowndarya S. V., Shree; Pérez-Soto, Raúl; Alturaifi, Turki M.; Paton, Robert S. AQME: Automated quantum mechanical environments for researchers and educators. https://doi.org/10.1002/wcms.1663. http://hdl.handle.net/10261/345827
Sí

المؤلفون: Ministerio de Ciencia e Innovación (España), Agencia Estatal de Investigación (España), Ministerio de Ciencia, Innovación y Universidades (España), European Commission, National Science Foundation (US), Gobierno de Aragón, Alegre-Requena, Juan V., Sowndarya S. V., Shree, Pérez-Soto, Raúl, Alturaifi, Turki M., Paton, Robert S.

مصطلحات الفهرس: artículo

URL: http://hdl.handle.net/10261/345827
https://doi.org/10.1002/wcms.1663
Publisher's version
Alegre-Requena, Juan Vicente; Santhanalakkshmi Vejaykummar, Shree Sowndarya; Paton, Robert (2022). AQME paper examples. figshare. Dataset. https://doi.org/10.6084/m9.figshare.20043665.v12
https://doi.org/10.1002/wcms.1663
Sí
info:eu-repo/grantAgreement/AEI//IJC2020-044217-I

المؤلفون: Alegre‐Requena, Juan V., Sowndarya S. V., Shree, Pérez‐Soto, Raúl, Alturaifi, Turki M., Paton, Robert S.

المصدر: WIREs Computational Molecular Science ; volume 13, issue 5 ; ISSN 1759-0876 1759-0884

الاتاحة: http://dx.doi.org/10.1002/wcms.1688
https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1688

المؤلفون: Garcia-Roca, Aleria, Pérez-Soto, Raúl, Stoica, Georgiana, Benet-Buchholz, Jordi, Maseras, Feliu, Kleij, Arjan W.

المساهمون: Ministerio de Ciencia, Innovación y Universidades, Ministerio de Ciencia e Innovación, Generalitat de Catalunya, Institució Catalana de Recerca i Estudis Avançats

المصدر: Journal of the American Chemical Society ; volume 145, issue 11, page 6442-6452 ; ISSN 0002-7863 1520-5126

الاتاحة: http://dx.doi.org/10.1021/jacs.3c00188
https://pubs.acs.org/doi/pdf/10.1021/jacs.3c00188

المؤلفون: Pérez-Soto, Raúl, Pablo-García, Sergio, Besora, Maria, Maseras, Feliu

Relation: https://github.com/rperezsoto/pykinetic/tree/0.1.0; https://doi.org/10.5281/zenodo.8053049; https://doi.org/10.5281/zenodo.8053050; oai:zenodo.org:8053050

الاتاحة: https://doi.org/10.5281/zenodo.8053050

المؤلفون: Alegre‐Requena, Juan V., Sowndarya S. V., Shree, Pérez‐Soto, Raúl, Alturaifi, Turki M., Paton, Robert S.

المصدر: WIREs: Computational Molecular Science; Sep/Oct2023, Vol. 13 Issue 5, p1-11, 11p

مصطلحات موضوعية: RESEARCH personnel, PYTHON programming language, COMPUTATIONAL chemistry, ALGORITHMS, QUANTUM chemistry, MODULAR construction

المؤلفون: Departament de Química Física i Inorgànica, Universitat Rovira i Virgili., Pérez Soto, Raúl

المصدر: TDX (Tesis Doctorals en Xarxa)

مصطلحات الفهرس: 547, 544, 54, Ciències, Computational Chemistry, Microkinetics, Cage Molecules, Química Computacional, Microcinéticas, Cajas Moleculares, Microcinètiques, Gàbias moleculars, info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/doctoralThesis

URL: http://hdl.handle.net/20.500.11797/TDX3921
http://hdl.handle.net/10803/675415

المؤلفون: Alegre-Requena, Juan V., Sowndarya, Shree, Alturaifi, Turki, Pérez-Soto, Raúl, Paton, Robert

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2022-dnc48
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6353baddecdad5530ae7ff30/original/aqme-automated-quantum-mechanical-environments-for-researchers-and-educators.pdf

المؤلفون: Pérez-Soto, Raúl, Besora, Maria, Maseras, Feliu

Relation: https://github.com/maserasgroup-repo/pyssian/tree/v1.0.2; https://doi.org/10.5281/zenodo.5048334; https://doi.org/10.5281/zenodo.5055860; oai:zenodo.org:5055860

الاتاحة: https://doi.org/10.5281/zenodo.5055860

المؤلفون: Pérez-Soto, Raúl, Besora, Maria, Maseras, Feliu

المساهمون: Ministerio de Econom?a, Industria y Competitividad, Gobierno de Espa?a, Ministerio de Ciencia e Innovaci?n, Generalitat de Catalunya

المصدر: Organic Letters ; volume 22, issue 8, page 2873-2877 ; ISSN 1523-7060 1523-7052

الاتاحة: http://dx.doi.org/10.1021/acs.orglett.0c00367
https://pubs.acs.org/doi/pdf/10.1021/acs.orglett.0c00367

المؤلفون: Bernabei, Marco, Pérez-Soto, Raúl, Gómez García, Ismael, Haranczyk, Maciej

المساهمون: Ministerio de Economía y Competitividad

المصدر: Molecular Systems Design & Engineering ; volume 3, issue 6, page 942-950 ; ISSN 2058-9689

الاتاحة: http://dx.doi.org/10.1039/c8me00055g
http://pubs.rsc.org/en/content/articlepdf/2018/ME/C8ME00055G