المؤلفون: Nalikowski, Kamil, Veryazov, Valera, Beeks, Kjeld, Schumm, Thorsten, Krosnicki, Marek

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2410.00230

المؤلفون: Wei, Yao, Veryazov, Valera, Kantorovich, Lev

المصدر: APL Materials eSSENCE: The e-Science Collaboration. 12(3)

مصطلحات موضوعية: Naturvetenskap, Fysik, Den kondenserade materiens fysik, Natural Sciences, Physical Sciences, Condensed Matter Physics

URL الوصول: https://lup.lub.lu.se/record/1d2ae051-25d5-4a2a-a1f7-3564ff47ba6b
http://dx.doi.org/10.1063/5.0197987

المؤلفون: Manni, Giovanni Li, Fernández Galván, Ignacio, 1977, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-Gonzalez, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Couto, Rafael Carvalho, Cerdan, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuellar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickael G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferre, Nicolas, Filatov (Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, Gonzalez, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krosnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Rios, Pablo Lopez, Lundberg, Marcus, 1974, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Morchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuan, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sanchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Marti, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sorensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voss, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland, Professor, 1958

المصدر: Journal of Chemical Theory and Computation. 19(20):6933-6991

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-518198
https://doi.org/10.1021/acs.jctc.3c00182
https://uu.diva-portal.org/smash/get/diva2:1820320/FULLTEXT01.pdf

المؤلفون: Kocherbitov, Vitaly, Music, Denis, Veryazov, Valera

المصدر: Journal of Chemical Physics eSSENCE: The e-Science Collaboration. 160(8)

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/d7a9b6b3-f183-4805-b5e3-f4f947cad6a6
http://dx.doi.org/10.1063/5.0194537

المؤلفون: Larsson, Ernst D., Dong, Geng, Veryazov, Valera, Ryde, Ulf, Hedegård, Erik D.

المصدر: Dalton Trans., 2020,49, 1501

مصطلحات موضوعية: Physics - Chemical Physics

URL الوصول: http://arxiv.org/abs/1911.09780

المؤلفون: Larsson, Ernst D., Krośnicki, Marek, Veryazov, Valera

المصدر: Chemical Physics eSSENCE: The e-Science Collaboration. 562

مصطلحات موضوعية: Ab-initio model potential, Band gaps, CASPT2, Ionic solids, Ligand-field splitting, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/2b6afc73-ccea-465d-bcb5-c69aa14d5d0c
http://dx.doi.org/10.1016/j.chemphys.2022.111549

المؤلفون: Larsson, Ernst D., Veryazov, Valera

المصدر: Frontiers in Chemistry eSSENCE: The e-Science Collaboration. 10

مصطلحات موضوعية: ab initio model potential, electronic structure, embedded clusters, fragment approach, ionic solids, valency, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/38c07678-2cd2-4b5e-b3bc-bf62e74af43e
http://dx.doi.org/10.3389/fchem.2022.951144

المؤلفون: Larsson, Ernst D., Dong, Geng, Veryazov, Valera, Ryde, Ulf, Hedegård, Erik D.

المصدر: Dalton Transactions eSSENCE: The e-Science Collaboration. 49(5):1501-1512

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/9933159b-b197-41a6-9dbf-8aac97fd987a
http://dx.doi.org/10.1039/c9dt04486h

المؤلفون: Larsson, Ernst D.^1,2 (AUTHOR) edl@sdu.dk, Veryazov, Valera¹ (AUTHOR) valera.veryazov@teokem.lu.se

المصدر: Journal of Chemical Physics. 9/21/2023, Vol. 159 Issue 11, p1-11. 11p.

مصطلحات موضوعية: *ACTION spectrum, *PERTURBATION theory, *ELECTRONIC structure, *DOPING agents (Chemistry)

المؤلفون: Fundación la Caixa, European Commission, Ministerio de Ciencia e Innovación (España), Department of Energy (US), Swiss National Science Foundation, Ministero dell'Istruzione, dell'Università e della Ricerca, Carl Trygger Foundation, Royal Society (UK), Independent Research Fund Denmark, German Research Foundation, Generalitat de Catalunya, Olle Engkvist Foundation, National Centre for Research and Development (Poland), National Science Foundation (US), Academy of Finland, Knut and Alice Wallenberg Foundation, Swedish Research Council, Université de Nantes, Japan Society for the Promotion of Science, Università degli Studi di Siena, Novo Nordisk Foundation, Argonne National Laboratory (US), National University of Singapore, Air Force Office of Scientific Research (US), Linköping University, Centre National de la Recherche Scientifique (France), Li Manni, Giovanni [0000-0002-3666-3880], Fdez Galván, Ignacio [0000-0002-0684-7689], #NODATA#, Aleotti, Flavia [0000-0002-7176-5305], Aquilante, Francesco [0000-0003-4422-3938], Autschbach, Jochen [0000-0001-9392-877X], Avagliano, Davide [0000-0001-5539-9731], Baiardi, Alberto [0000-0001-9112-8664], Bao, Jie J. [0000-0003-0197-3405], Battaglia, Stefano [0000-0002-5082-2681], Blanco-González, Alejandro [0000-0001-7379-2588], Bokarev, Sergey I. [0000-0003-0779-5013], Broer, Ria [0000-0002-5437-9509], Cacciari, Roberto [0000-0001-8290-4297], Calio, Paul B. [0000-0001-8385-2628], Carlson, Rebecca K. [0000-0002-1710-5816], Carvalho Couto, Rafael [0000-0003-4020-0923], Cerdán, L. [0000-0002-7174-2453], Chibotaru, Liviu F. [0000-0003-1556-0812], Chilton, Nicholas F. [0000-0002-8604-0171], Church, Jonathan Richard [0000-0001-5986-1305], Conti, Irene [0000-0001-7982-4480], Coriani, Sonia [0000-0002-4487-897X], Cuéllar-Zuquin, Juliana [0000-0002-0127-579X], Daoud, Razan E. [0000-0001-7034-0770], Dattani, Nike [0000-0001-5667-3632], Decleva, Piero [0000-0002-7322-887X], de Graaf, Coen [0000-0001-8114-6658], Delcey, Mickaël G. [0000-0001-9883-3569], De Vico, Luca [0000-0002-2821-5711], Dobrautz, Werner [0000-0001-6479-1874], Dong, Sijia S. [0000-0001-8182-6522], Feng, Rulin [0000-0002-9812-3804], Ferré, Nicolas [0000-0002-5583-8834], Filatov Gulak, Michael [0000-0002-1541-739X], Gagliardi, Laura [0000-0001-5227-1396], Garavelli, Marco [0000-0002-0796-289X], González, Leticia [0000-0001-5112-794X], Guo, Meiyuan [0000-0003-2474-6264], Hennefarth, Matthew R. [0000-0002-6601-2253], Hermes, Matthew R. [0000-0001-7807-2950], Huix-Rotllant, Miquel [0000-0002-2131-7328], Jaiswal, Vishal Kumar [0000-0002-5090-7984], Kaliakin, Danil S. [0000-0002-9354-8248], King, Daniel S. [0000-0003-0208-5274], Larsson, Ernst D. [0000-0001-7655-2993], Lehtola, Susi [0000-0001-6296-8103], Lepetit, Marie-Bernadette [0000-0001-8730-4282], Lischka, Hans [0000-0002-5656-3975], Lundberg, Marcus [0000-0002-1312-1202], Mai, Sebastian [0000-0001-5327-8880], Marquetand, Philipp [0000-0002-8711-1533], Merritt, Isabella C. D. [0000-0002-7965-7798], Nenov, Artur [0000-0003-3071-5341], Nguyen, Vu Ha Anh [0000-0002-4177-0656], Nishimoto, Yoshio [0000-0001-5581-4712], Oakley, Meagan S. [0000-0001-5072-7572], Olivucci, Massimo [0000-0002-8247-209X], Oppel, Markus [0000-0001-6363-2310], Padula, Daniele [0000-0002-7171-7928], Pandharkar, Riddhish [0000-0003-4086-4308], Phung, Quan Manh [0000-0001-8205-5328], Plasser, Felix [0000-0003-0751-148X], Reiher, Markus [0000-0002-9508-1565], Rivalta, Ivan [0000-0002-1208-602X], Roca-Sanjuán, Daniel [0000-0001-6495-2770], Romig, Thies [0000-0002-9424-2398], Safari, Arta Anushirwan [0000-0003-4511-8902], Sánchez-Mansilla, Aitor [0000-0002-2601-190X], Sand, Andrew M. [0000-0002-7166-2066], Schapiro, Igor [0000-0001-8536-6869], Scott, Thais R. [0000-0002-5746-5517], Segarra-Martí, Javier [0000-0002-2076-3406], Segatta, Francesco [0000-0003-4150-6676], Sergentu, Dumitru-Claudiu [0000-0001-6570-5245], Shepard, Ron [0000-0002-0272-0824], Shu, Yinan [0000-0002-8371-0221], Sørensen, Lasse Kragh [0000-0002-1931-1867], Tenorio, Bruno Nunes Cabral [0000-0002-9702-998X], Truhlar, Donald G. [0000-0002-7742-7294], Ungur, Liviu [0000-0001-5015-4225], Vacher, Morgane [0000-0001-9418-6579], Veryazov, Valera [0000-0002-0172-7047], Li Manni, Giovanni, Fdez Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, L., Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov Gulak, Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J Patrick, Lindh, Roland

مصطلحات الفهرس: artículo

URL: http://hdl.handle.net/10261/350480
https://api.elsevier.com/content/abstract/scopus_id/85162813210
https://doi.org/10.1021/acs.jctc.3c00182
Journal of chemical theory and computation
Publisher's version
https://doi.org/10.1021/acs.jctc.3c00182
Sí
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-128490NA-I00/ES/FOTOQUIMICA COHERENTE: MODELANDO LA PROPAGACION DE PAQUETES DE ONDAS ELECTRONICOS EN MOLECULAS
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127199NB-I00/ES/MECANISMO DE DAÑO EN EL ADN POR EXCITACION QUIMICA
info:eu-repo/grantAgreement/EC/H2020/851504
info:eu-repo/grantAgreement/EC/H2020/101027796
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-095460-B-I00/ES/DISEÑO RACIONAL DE NUEVOS CATALIZADORES HETEROGENEOS, ELECTROCATALIZADORES Y FOTOCATALIZADORES PARA LA PRODUCCION DE ENERGIA LIMPIA SOSTENIBLE A TRAVES DE LA CONVERSION DE H2
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113187GB-I00/ES/TRANSFERENCIA INTERMOLECULAR DE ENERGIA Y ELECTRONES MEDIANTE INTERACCION DE CONFIGURACIONES NO ORTOGONALES
info:eu-repo/grantAgreement/EC/HE/101062864
info:eu-repo/grantAgreement/EC/H2020/952165

المؤلفون: Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicolas, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcus, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Markus, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Luis, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera

المساهمون: Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicola, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcu, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Marku, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Lui, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera

مصطلحات موضوعية: Calculation, Computation theory, Electronic structure, Quantum chemistry, Statistical mechanic, Wave functions

وصف الملف: ELETTRONICO

Relation: info:eu-repo/semantics/altIdentifier/pmid/32505150; info:eu-repo/semantics/altIdentifier/wos/WOS:000540678200009; volume:152; issue:21; numberofpages:26; journal:THE JOURNAL OF CHEMICAL PHYSICS; https://hdl.handle.net/11365/1110656; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85086052318; https://pubs.aip.org/aip/jcp/article/152/21/214117/198678/Modern-quantum-chemistry-with-Open-Molcas

الاتاحة: https://hdl.handle.net/11365/1110656
https://doi.org/10.1063/5.0004835
https://pubs.aip.org/aip/jcp/article/152/21/214117/198678/Modern-quantum-chemistry-with-Open-Molcas

المؤلفون: Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickael G., De Vico, Luca, Fernández Galván, Ignacio, Ferre, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Ake, Mueller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Marti, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland

المصدر: eSSENCE – An eScience Collaboration Journal of Computational Chemistry. 37(5):506-541

مصطلحات موضوعية: electron correlation, gradients, molecular dynamics, parallelization, relativistic

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-279555
https://uu.diva-portal.org/smash/get/diva2:908450/FULLTEXT02.pdf

المؤلفون: Zobel, J. Patrick, Widmark, Per-Olof, Veryazov, Valera

المصدر: Journal of Chemical Theory and Computation ; volume 17, issue 5, page 3233-3234 ; ISSN 1549-9618 1549-9626

الاتاحة: http://dx.doi.org/10.1021/acs.jctc.1c00329
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00329

المؤلفون: Abrikosov, Alexei I., Veryazov, Valera

المصدر: Solid State Phenomena. 338:123-128

مصطلحات موضوعية: Disordered Crystals, Atomistic Modelling, C-S-H, DFT, ReaxFF Force Field, Semiempirical Calculations

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-189549

المؤلفون: Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C.D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland

المصدر: Li Manni , G , Fdez. Galván , I , Alavi , A , Aleotti , F , Aquilante , F , Autschbach , J , Avagliano , D , Baiardi , A , Bao , J J , Battaglia , S , Birnoschi , L , Blanco-González , A , Bokarev , S I , Broer , R , Cacciari , R , Calio , P B , Carlson , R K , Carvalho Couto , R , Cerdán , L , Chibotaru , L F , Chilton , N F , Church , J R , Conti , I , Coriani , S , Cuéllar-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 , Ferré , N , Filatov(Gulak) , M , Gagliardi , L , Garavelli , M , González , 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 , Krośnicki , M , Kumaar , A A , Larsson , E D , Lehtola , S , Lepetit , M B , Lischka , H , López Ríos , P , Lundberg , M , Ma , D , Mai , S , Marquetand , P , Merritt , I C D , Montorsi , F , Mörchen , 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-Sanjuán , D , Romig , T , Safari , A A , Sánchez-Mansilla , A , Sand , A M , Schapiro , I , Scott , T R , Segarra-Martí , J , Segatta , F , Sergentu , D C , Sharma , P , Shepard , R , Shu , Y , Staab , J K , Straatsma , T P , Sørensen , 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 2023 , ' The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry ' , Journal of Chemical Theory and Computation , vol. 19 , no. 20 , pp. 6933–6991 .

مصطلحات الفهرس: article

URL: https://orbit.dtu.dk/en/publications/c3d4b0c7-ffdc-41a9-bec0-922d5ec4a832
https://doi.org/10.1021/acs.jctc.3c00182
https://backend.orbit.dtu.dk/ws/files/334934173/acs.jctc.3c00182.pdf

المؤلفون: de Jong, Wibe A., Bylaska, Eric, Govind, Niranjan, Janssen, Curtis L., Kowalski, Karol, Mueller, Thomas, Nielsen, Ida M. B., van Dam, Hubertus J. J., Veryazov, Valera, Lindh, Roland

المصدر: Physical Chemistry Chemical Physics. 12(26):6896-6920

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/1629941
http://dx.doi.org/10.1039/c002859b

المؤلفون: Schapiro, Igor, Gueye, Moussa, Paolino, Marco, Fusi, Stefania, Marchand, Gabriel, Haacke, Stefan, Martin, M. Elena, Huntress, Mark, Vysotskiy, Victor P., Veryazov, Valera, Léonard, Jérémie, Olivucci, Massimo

المساهمون: Ministero dell’Istruzione, dell’Università e della Ricerca, Conseil Régional d'Alsace, Agence Nationale de la Recherche

المصدر: Photochemical & Photobiological Sciences ; volume 18, issue 9, page 2259-2269 ; ISSN 1474-905X 1474-9092

الاتاحة: http://dx.doi.org/10.1039/c9pp00223e
https://link.springer.com/content/pdf/10.1039/c9pp00223e.pdf
https://link.springer.com/article/10.1039/c9pp00223e/fulltext.html
http://pubs.rsc.org/en/content/articlepdf/2019/PP/C9PP00223E

المؤلفون: Johansson, Marcus, Veryazov, Valera

المصدر: Journal of Cheminformatics. 9(1)

مصطلحات موضوعية: Molecular symmetry, Point group, Symmetry adapted, Wavefunction, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/18dbe1d9-1efb-47e6-920b-82062ce96955
http://dx.doi.org/10.1186/s13321-017-0193-3

المؤلفون: Weser, Oskar, Veryazov, Valera

Time: 540

Relation: https://resolver.sub.uni-goettingen.de/purl?gro-2/59132; https://resolver.sub.uni-goettingen.de/purl?gs-1/14874

الاتاحة: https://resolver.sub.uni-goettingen.de/purl?gro-2/59132
https://resolver.sub.uni-goettingen.de/purl?gs-1/14874
https://doi.org/10.3389/fchem.2017.00111

المؤلفون: Zobel, J. Patrick, Widmark, Per Olof, Veryazov, Valera

المصدر: Journal of Chemical Theory and Computation. 16(1):278-294

مصطلحات موضوعية: Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/2a110453-2d20-417e-9d53-d319572284db
http://dx.doi.org/10.1021/acs.jctc.9b00873