المؤلفون: Soares, Thereza A., Straatsma, T. P., Lins, Roberto D.

المصدر: Journal of the Brazilian Chemical Society. January 2008 19(2)

مصطلحات موضوعية: lipopolysaccharide membrane, B-band, molecular dynamics, electrostatic surface potential

وصف الملف: text/html

الوصول الحر: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532008000200018Test

المؤلفون: Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Kowalski, K., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Anisimov, V., Aquino, F. W., Atta-Fynn, R., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Cauët, E., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning Jr., T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früuchtl, H., Gagliardi, L., Garza, J., Gawande, N., Ghosh, S., Glaesemann, K., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Kendall, R. A., Klemm, M., Kobayashi, R., Konkov, V., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Ma, W., Marenich, A. V., del Campo, J. Martin, Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, J. A., Nichols, P. J., Nieplocha, J., de la Roza, A. Otero, Palmer, B., Panyala, A., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Richard, R. M., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wong, A. T., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y., Harrison, R. J.

المصدر: J. Chem. Phys., 152, 184102 (2020)

مصطلحات موضوعية: Physics - Chemical Physics, Physics - Computational Physics

الوصول الحر: http://arxiv.org/abs/2004.12023Test

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: 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: 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: 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: 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: Resat, Haluk, Straatsma, T. P., Dixon, David A., Miller, John H.

المصدر: Proceedings of the National Academy of Sciences of the United States of America, 2001 May . 98(11), 6033-6038.

الوصول الحر: https://www.jstor.org/stable/3055754Test

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: Journal of Chemical Physics; 2/14/2020, Vol. 152 Issue 6, p1-13, 13p, 4 Diagrams, 5 Charts, 4 Graphs

مصطلحات موضوعية: GRAPHICS processing units, ATOMIC orbitals, MOLECULAR orbitals, MOLECULAR interactions, COMPUTER architecture, WAVE functions