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-Grande A., Urgel J.I., Cahlík A., Santos J., Edalatmanesh S., Rodríguez-Sánchez E., Lauwaet K., Mutombo P., Nachtigallová D., Nieman R., Lischka H., de la Torre B., Miranda, Rodolfo, Gröning O., Martín, Nazario, Jelínek P., Écija, David

وصف الملف: application/pdf

العلاقة: info:eu:eu-repo/grantAgreement/EC/H2020/766555/EU/Electrically Tunable Functional Lanthanide Nanoarchitectures on Surfaces/ELECNANO; This work has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No 766555), the Comunidad de Madrid [project QUIMTRONIC-CM (Y2018/NMT-4783), MAD2D and NanoMagCost] and the Spanish MINECO (projects FIS 2013-40667-P, FIS 2015-67287-P, SpOrQuMat, CTQ2018-102815-REDT, CTQ2017-83531-R and CTQ2016-81911-REDT). IMDEA Nanociencia thanks for support from the ?Severo Ochoa? Programme for Centers of Excellence in R&D (MINECO, Grant SEV-2016-0686). This work was also a part of the research project RVO (61388963) of the IOCB of the CAS (D.N.). We are grateful for support from the School of Pharmaceutical Science and Technology (SPST), Tianjin University, Tianjin, China, for computer time on the SPST computer cluster Arran. J.I.U thanks the JCB Atracci?n de Talento program from Comunidad de Madrid (contract no. IND-12535).; http://hdl.handle.net/20.500.12614/745Test

الإتاحة: https://doi.org/20.500.12614/745Test
https://doi.org/10.1002/anie.202006276Test
https://hdl.handle.net/20.500.12614/745Test

المؤلفون: Stojanovic, L, Bai, S, Nagesh, J, Izmaylov, AF, Crespo-Otero, R, Lischka, H, Barbatti, M

مصطلحات موضوعية: computational theoretical chemistry, photochemistry, nonadiabatic dynamics, ultrafast processes, surface hopping, nucleobases, thymine

العلاقة: MOLECULES; ARTN 1603; http://qmro.qmul.ac.uk/xmlui/handle/123456789/18131Test

الإتاحة: https://doi.org/10.3390/molecules21111603Test
http://qmro.qmul.ac.uk/xmlui/handle/123456789/18131Test

المؤلفون: Sánchez-Grande A., Urgel J.I., Cahlík A., Santos J., Edalatmanesh S., Rodríguez-Sánchez E., Lauwaet K., Mutombo P., Nachtigallová D., Nieman R., Lischka H., de la Torre B., Miranda R., Gröning O., Martín N., Jelínek P., Écija D.

المساهمون: This work has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No 766555), the Comunidad de Madrid [project QUIMTRONIC-CM (Y2018/NMT-4783), MAD2D and NanoMagCost] and the Spanish MINECO (projects FIS 2013-40667-P, FIS 2015-67287-P, SpOrQuMat, CTQ2018-102815-REDT, CTQ2017-83531-R and CTQ2016-81911-REDT). IMDEA Nanociencia thanks for support from the ?Severo Ochoa? Programme for Centers of Excellence in R&D (MINECO, Grant SEV-2016-0686). This work was also a part of the research project RVO (61388963) of the IOCB of the CAS (D.N.). We are grateful for support from the School of Pharmaceutical Science and Technology (SPST), Tianjin University, Tianjin, China, for computer time on the SPST computer cluster Arran. J.I.U thanks the JCB Atracci?n de Talento program from Comunidad de Madrid (contract no. IND-12535).

المصدر: Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA Nanociencia)

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=RECOLECTA___::e0b72bb74575cf432e4767c49d58251dTest
http://hdl.handle.net/20.500.12614/745Test

المؤلفون: Cernusak, I., Dallos, M., Lischka, H., Müller, T., Uhlar, M.

المصدر: The journal of chemical physics 126, 214311 (2007). doi:10.1063/1.2741522

مصطلحات موضوعية: info:eu-repo/classification/ddc/540

جغرافية الموضوع: DE

العلاقة: info:eu-repo/semantics/altIdentifier/wos/WOS:000247106600021; info:eu-repo/semantics/altIdentifier/issn/0021-9606; info:eu-repo/semantics/altIdentifier/hdl/2128/19094; info:eu-repo/semantics/altIdentifier/pmid/pmid:17567200; https://juser.fz-juelich.de/record/54976Test; https://juser.fz-juelich.de/search?p=id:%22PreJuSER-54976%22Test

الإتاحة: https://doi.org/10.1063/1.2741522Test
https://juser.fz-juelich.de/record/54976Test
https://juser.fz-juelich.de/search?p=id:%22PreJuSER-54976%22Test

المؤلفون: Wirtz, Ludger, Burgdorfer, J., Dallos, M., Muller, Thomas, Lischka, H.

المصدر: Physical Review. A, 68 (3) (2003)

مصطلحات موضوعية: Physical, chemical, mathematical & earth Sciences, Physics, Physique, chimie, mathématiques & sciences de la terre

العلاقة: urn:issn:1050-2947; urn:issn:1094-1622; https://orbilu.uni.lu/handle/10993/17582Test; info:hdl:10993/17582; https://orbilu.uni.lu/bitstream/10993/17582/1/PhysRevA.68.032902.pdfTest; scopus-id:2-s2.0-0242526094; wos:000185716700073

الإتاحة: https://doi.org/10.1103/PhysRevA.68.032902Test
https://orbilu.uni.lu/handle/10993/17582Test
https://orbilu.uni.lu/bitstream/10993/17582/1/PhysRevA.68.032902.pdfTest

المؤلفون: Wirtz, L., Burgdorfer, J., Dallos, M., Müller, T., Lischka, H.

المصدر: Physical review / A 68, 032902-1 - 032902-13 (2003). doi:10.1103/PhysRevA.68.032902

مصطلحات موضوعية: info:eu-repo/classification/ddc/530

جغرافية الموضوع: DE

العلاقة: info:eu-repo/semantics/altIdentifier/issn/0556-2791; info:eu-repo/semantics/altIdentifier/wos/WOS:000185716700073; info:eu-repo/semantics/altIdentifier/hdl/2128/2218; https://juser.fz-juelich.de/record/32923Test; https://juser.fz-juelich.de/search?p=id:%22PreJuSER-32923%22Test

الإتاحة: https://doi.org/10.1103/PhysRevA.68.032902Test
https://juser.fz-juelich.de/record/32923Test
https://juser.fz-juelich.de/search?p=id:%22PreJuSER-32923%22Test

المؤلفون: Haberhauer, G., Pfeiffer, L., Gerzabek, M. H., Kirchmann, H., Aquino, A. J. A., Tunega, D., Lischka, H.

العلاقة: https://zenodo.org/record/895797Test; https://doi.org/10.1046/j.1365-2389.2001.00382.xTest; oai:zenodo.org:895797

الإتاحة: https://doi.org/10.1046/j.1365-2389.2001.00382.xTest
https://zenodo.org/record/895797Test

المؤلفون: Tunega, D., Gerzabek, M., Solc, R., Haberhauer, G., Georgieva, I., Aquino, A., Lischka, H.

وصف الملف: application/pdf

العلاقة: https://eprints.dbges.de/1295/1/abstracts_DBG2017_2.pdfTest; Tunega, D. und Gerzabek, M. und Solc, R. und Haberhauer, G. und Georgieva, I. und Aquino, A. und Lischka, H. (2017) Modelling of interactions of polar and nonpolar pollutants with soil minerals and soil organic matter. In: Jahrestagung der DBG 2017: Horizonte des Bodens, 02.-07.09.2017, Göttingen.

الإتاحة: https://eprints.dbges.de/1295Test/
https://eprints.dbges.de/1295/1/abstracts_DBG2017_2.pdfTest

المؤلفون: Faraji, S., Vazdar, M., Reddy, V. Sivaranjana, Eckert-Maksic, M., Lischka, H., Köppel, H.

المصدر: Journal of Chemical Physics; 10/21/2011, Vol. 135 Issue 15, p154310, 13p, 6 Charts, 7 Graphs

مصطلحات موضوعية: PHOTODISSOCIATION, PYRROLES, SURFACES (Physics), POTENTIAL energy surfaces, QUANTUM theory, PROBABILITY theory, QUANTUM chemistry