المؤلفون: Korsaye, Feven-Alemu, Perrella, Fulvio, Petrone, Alessio, Adamo, Carlo, Rega, Nadia, Ciofini, Ilaria

المساهمون: Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Scuola Superiore Meridionale, Dipartimento di Scienze Chimiche, University of Naples Federico II = Università degli studi di Napoli Federico II, Istituto Nazionale di Fisica Nucleare, Sezione di Napoli (INFN, Sezione di Napoli), Istituto Nazionale di Fisica Nucleare (INFN)

المصدر: ISSN: 1089-5639.

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.ORGA]Chemical Sciences/Organic chemistry

الاتاحة: https://hal.science/hal-04775122
https://hal.science/hal-04775122v1/document
https://hal.science/hal-04775122v1/file/DMABN_revised.pdf
https://doi.org/10.1021/acs.jpca.4c00934

المؤلفون: Wang, Qinfan, Ottochian, Alistar, Turelli, Michele, Pucci, Andrea, Ciofini, Ilaria, Adamo, Carlo

المساهمون: Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), University of Pisa Italy = Università di Pisa Italia = Université de Pise Italie (UniPi)

المصدر: ISSN: 1610-2940.

مصطلحات موضوعية: [CHIM]Chemical Sciences

الاتاحة: https://hal.science/hal-04775536
https://hal.science/hal-04775536v1/document
https://hal.science/hal-04775536v1/file/tpe-mrh-mchromism-FIN_tech-rev_bw_HAL.pdf
https://doi.org/10.1007/s00894-024-06174-x

المؤلفون: Li, Hanwei, Mansoori Kermani, Maryam, Ottochian, Alistar, Crescenzi, Orlando, Janesko, Benjamin, Truhlar, Donald, Scalmani, Giovanni, Frisch, Michael, Ciofini, Ilaria, Adamo, Carlo

المساهمون: Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL), University of Minnesota System (UMN), University of Naples Federico II = Università degli studi di Napoli Federico II, Texas Christian University (TCU), Institute of Chemistry for Life and Health Sciences (iCLeHS), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0002-7863.

مصطلحات موضوعية: [CHIM]Chemical Sciences

الاتاحة: https://hal.science/hal-04775531
https://hal.science/hal-04775531v1/document
https://hal.science/hal-04775531v1/file/Li_et_alREV2.pdf
https://doi.org/10.1021/jacs.3c12713

المؤلفون: Brémond, Éric, José Pérez-Jiménez, Ángel, Sancho-García, Juan Carlos, Adamo, Carlo

المصدر: Journal of Chemical Physics; 8/7/2024, Vol. 161 Issue 5, p1-3, 3p

مصطلحات موضوعية: LAPLACE transformation, DENSITY functionals, PERTURBATION theory, RESOURCE allocation, CHAR, SEMIDEFINITE programming

المؤلفون: Brémond, Éric, Pérez-Jiménez, Ángel José, Sancho-García, Juan Carlos, Adamo, Carlo

المصدر: Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-12, 12p

مصطلحات موضوعية: EXCITED states

المؤلفون: Briccolani‐bandini, Lorenzo, Brémond, Eric, Pagliai, Marco, Cardini, Gianni, Ciofini, Ilaria, Adamo, Carlo

المساهمون: Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0192-8651.

مصطلحات موضوعية: Ab initio molecular dynamics density functional theory free energy surface proton transfer, Ab initio molecular dynamics, density functional theory, free energy surface, proton transfer, [CHIM]Chemical Sciences

Relation: hal-04288470; https://hal.science/hal-04288470; https://hal.science/hal-04288470/document; https://hal.science/hal-04288470/file/Bricco_et_alREV2.pdf

الاتاحة: https://hal.science/hal-04288470
https://hal.science/hal-04288470/document
https://hal.science/hal-04288470/file/Bricco_et_alREV2.pdf
https://doi.org/10.1002/jcc.27198

المؤلفون: Picchi, Alberto, Wang, Qinfan, Ventura, Francesco, Micheletti, Cosimo, Heijkoop, Jesse, Picchioni, Francesco, Ciofini, Ilaria, Adamo, Carlo, Pucci, Andrea

المصدر: Picchi , A , Wang , Q , Ventura , F , Micheletti , C , Heijkoop , J , Picchioni , F , Ciofini , I , Adamo , C & Pucci , A 2023 , ' Effect of Polymer Composition on the Optical Properties of a New Aggregation-Induced Emission Fluorophore : A Combined Experimental and Computational Approach ' , Polymers , vol. 15 , no. 17 , 3530 . https://doi.org/10.3390/polym15173530

مصطلحات موضوعية: aggregation-induced emission, density functional theory investigations, luminescent solar concentrator, methacrylate copolymers, optical and device efficiencies, push–pull tetraphenylethylene fluorophore, quantum yield (TPE)

وصف الملف: application/pdf

الاتاحة: https://hdl.handle.net/11370/ce459109-956e-425d-910b-2b50945cbf46
https://research.rug.nl/en/publications/ce459109-956e-425d-910b-2b50945cbf46
https://doi.org/10.3390/polym15173530
https://pure.rug.nl/ws/files/790622813/polymers-15-03530-v3.pdf
http://www.scopus.com/inward/record.url?scp=85170395605&partnerID=8YFLogxK

المؤلفون: Sandoval-Salinas, María Eugenia, Brémond, Éric, Pérez-Jiménez, Ángel J., Adamo, Carlo, Sancho-Garcia, Juan-Carlos

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

مصطلحات موضوعية: Double-hybrid functionals, Excitation energies, Polycylic aromatic hydrocarbons, PBE0-DH, PBE-QIDH, Range-separated versions

Relation: https://doi.org/10.1063/5.0134946; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106114GB-I00; The Journal of Chemical Physics. 2023, 158:044105. https://doi.org/10.1063/5.0134946; 0021-9606 (Print); 1089-7690 (Online); http://hdl.handle.net/10045/131603

الاتاحة: http://hdl.handle.net/10045/131603
https://doi.org/10.1063/5.0134946

المؤلفون: Turelli, Michele, Ciofini, Ilaria, Wang, Qinfan, Ottochian, Alistar, Labat, Frédéric, Adamo, Carlo

المساهمون: Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.)

المصدر: ISSN: 1463-9076.

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-04288488; https://hal.science/hal-04288488; https://hal.science/hal-04288488/document; https://hal.science/hal-04288488/file/Turelli_et_alREV.pdf

الاتاحة: https://hal.science/hal-04288488
https://hal.science/hal-04288488/document
https://hal.science/hal-04288488/file/Turelli_et_alREV.pdf
https://doi.org/10.1039/D3CP02364H

المؤلفون: Kermani, Maryam Mansoori, Li, Hanwei, Ottochian, Alistar, Crescenzi, Orlando, Janesko, Benjamin, Scalmani, Giovanni, Frisch, Michael, Ciofini, Ilaria, Adamo, Carlo, Truhlar, Donald

المساهمون: Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 1948-7185.

مصطلحات موضوعية: [CHIM]Chemical Sciences

Relation: hal-04288508; https://hal.science/hal-04288508; https://hal.science/hal-04288508/document; https://hal.science/hal-04288508/file/230614_Diels-Alder_rv6.pdf

الاتاحة: https://hal.science/hal-04288508
https://hal.science/hal-04288508/document
https://hal.science/hal-04288508/file/230614_Diels-Alder_rv6.pdf
https://doi.org/10.1021/acs.jpclett.3c01309

المؤلفون: Tirri, Bernardino, Turelli, Michele, Boissonnat, Guillaume, Ciofini, Ilaria, Adamo, Carlo

المصدر: Dyes and Pigments ; volume 208, page 110826 ; ISSN 0143-7208

الاتاحة: http://dx.doi.org/10.1016/j.dyepig.2022.110826
https://api.elsevier.com/content/article/PII:S0143720822007483?httpAccept=text/xml
https://api.elsevier.com/content/article/PII:S0143720822007483?httpAccept=text/plain

المؤلفون: Spiegel, Maciej, Adamo, Carlo

المصدر: The Journal of Physical Chemistry A ; volume 127, issue 16, page 3625-3635 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.3c00839
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c00839

المؤلفون: Bonardi, Alessandro, Turelli, Michele, Moro, Giorgio, Greco, Claudio, Cosentino, Ugo, Adamo, Carlo

المصدر: Physical Chemistry Chemical Physics (PCCP); 11/21/2024, Vol. 26 Issue 43, p27447-27458, 12p

المؤلفون: Fanciullo, Giacomo, Adamo, Carlo, Rivalta, Ivan, Ciofini, Ilaria

المصدر: Physical Chemistry Chemical Physics (PCCP); 9/28/2024, Vol. 26 Issue 36, p23920-23933, 14p

المؤلفون: Universidad de Alicante. Departamento de Química Física, Li, Hanwei, Brémond, Éric, Sancho-Garcia, Juan-Carlos, Pérez-Jiménez, Ángel J., Scalmani, Giovanni, Frischd, Michael J., Adamo, Carlo

مصطلحات الفهرس: Axial–equatorial equilibrium, Substituted cyclohexanes, DFT approaches, info:eu-repo/semantics/article

URL: http://hdl.handle.net/10045/141063
https://doi.org/10.1039/D3CP06141H
https://doi.org/10.1039/D3CP06141H
info:eu-repo/grantAgreement/EC/HE/101097351

المؤلفون: Bonaccorso, Francesco, Balis, Nikolaos, Stylianakis, Minas M., Savarese, Marika, Adamo, Carlo, Gemmi, Mauro, Pellegrini, Vittorio, Stratakis, Emmanuel, Kymakis, Emmanuel

Relation: https://doi.org/10.1002/adfm.201501052; https://zenodo.org/communities/eu; https://doi.org/10.5281/zenodo.6425150; https://doi.org/10.5281/zenodo.6425151; oai:zenodo.org:6425151

الاتاحة: https://doi.org/10.5281/zenodo.6425151

المؤلفون: Teale, Andrew M., Helgaker, Trygve, Savin, Andreas, Adamo, Carlo, Aradi, Bálint, Arbuznikov, Alexei V., Ayers, Paul W., Baerends, Evert Jan, Barone, Vincenzo, Calaminici, Patrizia, Cancès, Eric, Carter, Emily A., Chattaraj, Pratim Kumar, Chermette, Henry, Ciofini, Ilaria, Crawford, T. Daniel, De Proft, Frank, Dobson, John F., Draxl, Claudia, Frauenheim, Thomas, Fromager, Emmanuel, Fuentealba, Patricio, Gagliardi, Laura, Galli, Giulia, Gao, Jiali, Geerlings, Paul, Gidopoulos, Nikitas, Gill, Peter M.W., Gori-Giorgi, Paola, Görling, Andreas, Gould, Tim, Grimme, Stefan, Gritsenko, Oleg, Jensen, Hans Jørgen Aagaard, Johnson, Erin R., Jones, Robert O., Kaupp, Martin, Köster, Andreas M., Kronik, Leeor, Krylov, Anna I., Kvaal, Simen, Laestadius, Andre, Levy, Mel, Lewin, Mathieu, Liu, Shubin, Loos, Pierre François, Maitra, Neepa T., Neese, Frank, Perdew, John P., Pernal, Katarzyna, Pernot, Pascal, Piecuch, Piotr, Rebolini, Elisa, Reining, Lucia, Romaniello, Pina, Ruzsinszky, Adrienn, Salahub, Dennis R., Scheffler, Matthias, Schwerdtfeger, Peter, Staroverov, Viktor N., Sun, Jianwei, Tellgren, Erik, Tozer, David J., Trickey, Samuel B., Ullrich, Carsten A., Vela, Alberto, Vignale, Giovanni, Wesolowski, Tomasz A., Xu, Xin, Yang, Weitao

المصدر: Teale , A M , Helgaker , T , Savin , A , Adamo , C , Aradi , B , Arbuznikov , A V , Ayers , P W , Baerends , E J , Barone , V , Calaminici , P , Cancès , E , Carter , E A , Chattaraj , P K , Chermette , H , Ciofini , I , Crawford , T D , De Proft , F , Dobson , J F , Draxl , C , Frauenheim , T , Fromager , E , Fuentealba , P , Gagliardi , ....

الاتاحة: https://research.vu.nl/en/publications/ac542550-18a0-447c-b01b-e723077bdc29
https://doi.org/10.1039/d2cp02827a
https://hdl.handle.net/1871.1/ac542550-18a0-447c-b01b-e723077bdc29
http://www.scopus.com/inward/record.url?scp=85141988381&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85141988381&partnerID=8YFLogxK

المؤلفون: Brémond, Eric, Tognetti, Vincent, Chermette, Henry, Sancho-García, Juan Carlos, Joubert, Laurent, Adamo, Carlo

المساهمون: Interfaces, Traitements, Organisation et Dynamique des Systèmes (ITODYS (UMR_7086)), Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Chimie Organique et Bioorganique : Réactivité et Analyse (COBRA), Institut de Chimie Organique Fine (IRCOF), Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Institut Normand de Chimie Moléculaire Médicinale et Macromoléculaire (INC3M), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Université Le Havre Normandie (ULH), Normandie Université (NU)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique, Institut des Sciences Analytiques (ISA), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Universidad de Alicante, Institute of Chemistry for Life and Health Sciences (iCLeHS), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), E.B. and V.T. gratefully acknowledge GDR 3333 RFCT CNRS for their financial support through the call for proposals "Soutien a des collaborations scientifiques". E.B. thanks ANR (Agence Nationale de la Recherche) and CGI (Commissariat a l'Investissement d'Avenir) for their financial support of this work through Labex SEAM (Science and Engineering for Advanced Materials and devices) ANR-10-LABX-096 and ANR-18-IDEX-0001. V.T. and L.J. thank the Labex SynOrg (ANR-11-2ABX-0029) for funding. The authors acknowledge the GENCI-CINES and the CRIANN centers for HPC resources (Projects A0080810359 and A0100810359) just like the local P3MB HPC platform of Universite de Paris (ANR-18-IDEX-0001)., ANR-10-LABX-0096,SEAM,Science and Engineering for Advanced Materials and devices(2010), ANR-18-IDEX-0001,Université de Paris,Université de Paris(2018), ANR-11-LABX-0029,SYNORG,Synthèse Organique : des molécules au vivant(2011)

المصدر: ISSN: 1549-9618.

مصطلحات موضوعية: MESH: ATOMS-IN-MOLECULESGENERALIZED-GRADIENT-APPROXIMATIONMAIN-GROUP THERMOCHEMISTRYNONNUCLEAR ATTRACTORSAB-INITIOM06 SUITECHARGE-DISTRIBUTIONSSIMILARITY MEASURESEXCITED-STATESBROAD ACCURACY, [CHIM]Chemical Sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-03519879; https://hal.science/hal-03519879; https://hal.science/hal-03519879/document; https://hal.science/hal-03519879/file/JCTC-suppinfo.pdf

الاتاحة: https://hal.science/hal-03519879
https://hal.science/hal-03519879/document
https://hal.science/hal-03519879/file/JCTC-suppinfo.pdf
https://doi.org/10.1021/acs.jctc.1c00981

المؤلفون: Brémond, Éric, Li, Hanwei, Pérez-Jiménez, Ángel J., Sancho-Garcia, Juan-Carlos, Adamo, Carlo

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

مصطلحات موضوعية: Double-hybrid density functionals, Molecular reactivity, Química Física

Relation: https://doi.org/10.1063/5.0087586; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-106114GB-I00; The Journal of Chemical Physics. 2022, 156:161101. https://doi.org/10.1063/5.0087586; 0021-9606 (Print); 1089-7690 (Online); http://hdl.handle.net/10045/122930

الاتاحة: http://hdl.handle.net/10045/122930
https://doi.org/10.1063/5.0087586

المؤلفون: Brémond, Éric, Li, Hanwei, Sancho-Garcia, Juan-Carlos, Adamo, Carlo

المساهمون: Universidad de Alicante. Departamento de Química Física, Química Cuántica

مصطلحات موضوعية: Double hybrids, Noncovalent interactions, PBE-QIDH/DH-SVPD, Química Física

Relation: https://doi.org/10.1021/acs.jpca.2c01193; The Journal of Physical Chemistry A. 2022, 126(16): 2590-2599. https://doi.org/10.1021/acs.jpca.2c01193; 1089-5639 (Print); 1520-5215 (Online); http://hdl.handle.net/10045/123198

الاتاحة: http://hdl.handle.net/10045/123198
https://doi.org/10.1021/acs.jpca.2c01193