المؤلفون: Li Manni G., Fdez. Galvan I., Alavi A., Aleotti F., Aquilante F., Autschbach J., Avagliano D., Baiardi A., Bao J. J., Battaglia S., Birnoschi L., Blanco-Gonzalez A., Bokarev S. I., Broer R., Cacciari R., Calio P. B., Carlson R. K., Carvalho Couto R., Cerdan L., Chibotaru L. F., Chilton N. F., Church J. R., Conti I., Coriani S., Cuellar-Zuquin J., Daoud R. E., Dattani N., Decleva P., de Graaf C., Delcey M. G., De Vico L., Dobrautz W., Dong S. S., Feng R., Ferre N., Filatov M., Gagliardi L., Garavelli M., Gonzalez L., Guan Y., Guo M., Hennefarth M. R., Hermes M. R., Hoyer C. E., Huix-Rotllant M., Jaiswal V. K., Kaiser A., Kaliakin D. S., Khamesian M., King D. S., Kochetov V., Krosnicki M., Kumaar A. A., Larsson E. D., Lehtola S., Lepetit M. -B., Lischka H., Lopez Rios P., Lundberg M., Ma D., Mai S., Marquetand P., Merritt I. C. D., Montorsi F., Morchen M., Nenov A., Nguyen V. H. A., Nishimoto Y., Oakley M. S., Olivucci M., Oppel M., Padula D., Pandharkar R., Phung Q. M., Plasser F., Raggi G., Rebolini E., Reiher M., Rivalta I., Roca-Sanjuan D., Romig T., Safari A. A., Sanchez-Mansilla A., Sand A. M., Schapiro I., Scott T. R., Segarra-Marti J., Segatta F., Sergentu D. -C., Sharma P., Shepard R., Shu Y., Staab J. K., Straatsma T. P., Sorensen L. K., Tenorio B. N. C., Truhlar D. G., Ungur L., Vacher M., Veryazov V., Voss T. A., Weser O., Wu D., Yang X., Yarkony D., Zhou C., Zobel J. P., Lindh R.

المساهمون: Li Manni G., Fdez. Galvan I., Alavi A., Aleotti F., Aquilante F., Autschbach J., Avagliano D., Baiardi A., Bao J.J., Battaglia S., Birnoschi L., Blanco-Gonzalez A., Bokarev S.I., Broer R., Cacciari R., Calio P.B., Carlson R.K., Carvalho Couto R., Cerdan L., Chibotaru L.F., Chilton N.F., Church J.R., Conti I., Coriani S., Cuellar-Zuquin J., Daoud R.E., Dattani N., Decleva P., de Graaf C., Delcey M.G., De Vico L., Dobrautz W., Dong S.S., Feng R., Ferre N., Filatov M., Gagliardi L., Garavelli M., Gonzalez L., Guan Y., Guo M., Hennefarth M.R., Hermes M.R., Hoyer C.E., Huix-Rotllant M., Jaiswal V.K., Kaiser A., Kaliakin D.S., Khamesian M., King D.S., Kochetov V., Krosnicki M., Kumaar A.A., Larsson E.D., Lehtola S., Lepetit M.-B., Lischka H., Lopez Rios P., Lundberg M., Ma D., Mai S., Marquetand P., Merritt I.C.D., Montorsi F., Morchen M., Nenov A., Nguyen V.H.A., Nishimoto Y., Oakley M.S., Olivucci M., Oppel M., Padula D., Pandharkar R., Phung Q.M., Plasser F., Raggi G., Rebolini E., Reiher M., Rivalta I., Roca-Sanjuan D., Romig T., Safari A.A., Sanchez-Mansilla A., Sand A.M., Schapiro I., Scott T.R., Segarra-Marti J., Segatta F., Sergentu D.-C., Sharma P., Shepard R., Shu Y., Staab J.K., Straatsma T.P., Sorensen L.K., Tenorio B.N.C., Truhlar D.G., Ungur L., Vacher M., Veryazov V.

مصطلحات موضوعية: Quantum Chemistry, Software development, Chemical calculations

وصف الملف: STAMPA

العلاقة: info:eu-repo/semantics/altIdentifier/pmid/37216210; info:eu-repo/semantics/altIdentifier/wos/WOS:001049599400001; volume:19; issue:20; firstpage:6933; lastpage:6991; numberofpages:59; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; https://hdl.handle.net/11585/952790Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85162813210

الإتاحة: https://doi.org/10.1021/acs.jctc.3c00182Test
https://hdl.handle.net/11585/952790Test

المؤلفون: Sousa, C., Sánchez-Mansilla, A., Broer, R., Straatsma, T. P., de Graaf, C.

المصدر: Sousa , C , Sánchez-Mansilla , A , Broer , R , Straatsma , T P & de Graaf , C 2023 , ' A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds ' , Journal of Physical Chemistry A , vol. 127 , no. 47 , pp. 9944–9958 . https://doi.org/10.1021/acs.jpca.3c04975Test

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/b0a289bc-8244-41a3-8415-3366682542d9Test

الإتاحة: https://doi.org/10.1021/acs.jpca.3c04975Test
https://hdl.handle.net/11370/b0a289bc-8244-41a3-8415-3366682542d9Test
https://research.rug.nl/en/publications/b0a289bc-8244-41a3-8415-3366682542d9Test
https://pure.rug.nl/ws/files/872499077/sousa-et-al-2023-a-nonorthogonal-configuration-interaction-approach-to-singlet-fission-in-perylenediimide-compounds.pdfTest
http://www.scopus.com/inward/record.url?scp=85178495246&partnerID=8YFLogxKTest

المؤلفون: Sánchez-Mansilla, A., Sousa, C., Kathir, R. K., Broer, R., Straatsma, T. P., de Graaf, C.

المصدر: Sánchez-Mansilla , A , Sousa , C , Kathir , R K , Broer , R , Straatsma , T P & de Graaf , C 2022 , ' On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments ' , Physical Chemistry Chemical Physics , vol. 24 , no. 19 , pp. 11931-11944 . https://doi.org/10.1039/d2cp00772jTest

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/a1c3c333-63cd-4d9c-b353-a8a61c14ae1cTest

الإتاحة: https://doi.org/10.1039/d2cp00772jTest
https://hdl.handle.net/11370/a1c3c333-63cd-4d9c-b353-a8a61c14ae1cTest
https://research.rug.nl/en/publications/a1c3c333-63cd-4d9c-b353-a8a61c14ae1cTest
https://pure.rug.nl/ws/files/237417054/d2cp00772j.pdfTest
http://www.scopus.com/inward/record.url?scp=85131456644&partnerID=8YFLogxKTest

المؤلفون: Straatsma, T. P., Broer, R., Sánchez-Mansilla, A., Sousa, C., De Graaf, C.

المصدر: Straatsma , T P , Broer , R , Sánchez-Mansilla , A , Sousa , C & De Graaf , C 2022 , ' GronOR : Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions ' , Journal of Chemical Theory and Computation , vol. 18 , no. 6 , pp. 3549-3565 . https://doi.org/10.1021/acs.jctc.2c00266Test

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/5e10ff7d-3bdb-4680-a7eb-80c0607ea619Test

الإتاحة: https://doi.org/10.1021/acs.jctc.2c00266Test
https://hdl.handle.net/11370/5e10ff7d-3bdb-4680-a7eb-80c0607ea619Test
https://research.rug.nl/en/publications/5e10ff7d-3bdb-4680-a7eb-80c0607ea619Test
https://pure.rug.nl/ws/files/230454604/acs.jctc.2c00266.pdfTest
http://www.scopus.com/inward/record.url?scp=85131903132&partnerID=8YFLogxKTest

المؤلفون: Rubi, D., de Graaf, C., Daumont, C. J. M., Mannix, D., Broer, R., Noheda, B.

مصطلحات موضوعية: Condensed Matter - Materials Science

الوصول الحر: http://arxiv.org/abs/0810.5137Test

المؤلفون: Luo, L., Straatsma, T. P., Suarez, L. E.Aguilar, Broer, R., Bykov, D., D'Azevedo, E. F., Faraji, S. S., Gottiparthi, K. C., De Graaf, C., Harris, J. A., Havenith, R. W.A., Jensen, H. J.Aa, Joubert, W., Kathir, R. K., Larkin, J., Li, Y. W., Lyakh, D. I., Messer, O. E.B., Norman, M. R., Oefelein, J. C., Sankaran, R., Tillack, A. F., Barnes, A. L., Visscher, L., Wells, J. C., Wibowo, M.

المصدر: Luo , L , Straatsma , T P , Suarez , L E A , Broer , R , Bykov , D , D'Azevedo , E F , Faraji , S S , Gottiparthi , K C , De Graaf , C , Harris , J A , Havenith , R W A , Jensen , H J A , Joubert , W , Kathir , R K , Larkin , J , Li , Y W , Lyakh , D I , Messer , O E B , Norman , M R , Oefelein , J C , ....

مصطلحات موضوعية: /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy, name=SDG 7 - Affordable and Clean Energy

وصف الملف: application/pdf

العلاقة: https://research.vu.nl/en/publications/8b664f62-ca4a-4a26-993a-a9e44422d8ecTest

الإتاحة: https://doi.org/10.1147/JRD.2020.2965881Test
https://research.vu.nl/en/publications/8b664f62-ca4a-4a26-993a-a9e44422d8ecTest
https://hdl.handle.net/1871.1/8b664f62-ca4a-4a26-993a-a9e44422d8ecTest
https://research.vu.nl/ws/files/260252841/Pre_exascale_accelerated_application_development.pdfTest
http://www.scopus.com/inward/record.url?scp=85079573246&partnerID=8YFLogxKTest
http://www.scopus.com/inward/citedby.url?scp=85079573246&partnerID=8YFLogxKTest
https://ieeexplore.ieee.org/abstract/document/8960361Test

المؤلفون: Havenith RWA, Broer R, De Graaf C, Kathir RK

المساهمون: Universitat Rovira i Virgili

المصدر: Journal Of Chemical Theory And Computation ; 10.1021/acs.jctc.9b01144 ; Journal Of Chemical Theory And Computation. 16 (5): 2941-2951

مصطلحات موضوعية: Chemistry, Multidisciplinary,Chemistry, Physical,Computer Science Applications,Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical, Valence-bond theory, Transport, Singlet fission, Pentacene, Matrix-elements, Hole states, Hartree-fock theory, Exciton, Electronic-structure, Charge-transfer, Química, Physics, Physical and theoretical chemistry, Medicina i, Materiais, Matemática / probabilidade e estatística, Interdisciplinar, Farmacia, Engenharias iii, Computer science applications, Ciências biológicas ii, Ciências biológicas i, Ciência da computação, physical, multidisciplinary

العلاقة: http://hdl.handle.net/20.500.11797/imarina6389888Test

الإتاحة: https://doi.org/20.500.11797/imarina6389888Test
https://doi.org/10.1021/acs.jctc.9b01144Test
https://hdl.handle.net/20.500.11797/imarina6389888Test

المؤلفون: De Graaf C, Wibowo M, Kathir RK, Suarez LEA, Havenith RWA, Faraji S, Broer R, Straatsma TP

المساهمون: Universitat Rovira i Virgili

المصدر: Journal Of Chemical Physics ; 10.1063/1.5141358 ; Journal Of Chemical Physics. 152 (6): 064111-

مصطلحات موضوعية: Chemistry, Physical,Medicine (Miscellaneous),Physical and Theoretical Chemistry,Physics and Astronomy (Miscellaneous),Physics, Atomic, Molecular & Chemical, Hole states, Electronic couplings, Charge-transfer, Broken orbital-symmetry, Química, Physics, Physics and astronomy (miscellaneous), Physical and theoretical chemistry, Odontología, Medicine (miscellaneous), Medicina ii, Materiais, Matemática / probabilidade e estatística, Interdisciplinar, General physics and astronomy, Ensino, Engenharias iv, Engenharias iii, Engenharias ii, Ciências biológicas ii, Ciências ambientais, Ciência da computação, physical, Biotecnología, Biodiversidade, Astronomia / física

العلاقة: http://hdl.handle.net/20.500.11797/imarina6112221Test

الإتاحة: https://doi.org/20.500.11797/imarina6112221Test
https://doi.org/10.1063/1.5141358Test
https://hdl.handle.net/20.500.11797/imarina6112221Test

المؤلفون: Straatsma, T P, Broer, R, Faraji, S, Havenith, R W A, Suarez, L E Aguilar, Kathir, R K, Wibowo, M, de Graaf, C

المصدر: Straatsma , T P , Broer , R , Faraji , S , Havenith , R W A , Suarez , L E A , Kathir , R K , Wibowo , M & de Graaf , C 2020 , ' GronOR : Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems ' , The Journal of Chemical Physics , vol. 152 , no. 6 , 064111 . https://doi.org/10.1063/1.5141358Test

وصف الملف: application/pdf

العلاقة: https://research.rug.nl/en/publications/d511d42d-d0d1-4abb-ac69-e77141b31d84Test

الإتاحة: https://doi.org/10.1063/1.5141358Test
https://hdl.handle.net/11370/d511d42d-d0d1-4abb-ac69-e77141b31d84Test
https://research.rug.nl/en/publications/d511d42d-d0d1-4abb-ac69-e77141b31d84Test
https://pure.rug.nl/ws/files/118399644/1.5141358.pdfTest

المؤلفون: Van Oosten, A. B., Broer, R., Nieuwpoort, W. C.

المصدر: Chem. Phys. Lett. 257 (1996) 207

مصطلحات موضوعية: Condensed Matter - Strongly Correlated Electrons, Condensed Matter - Superconductivity

الوصول الحر: http://arxiv.org/abs/cond-mat/9706272Test