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: Aquilante F., Autschbach J., Baiardi A., Battaglia S., Borin V. A., Chibotaru L. F., Conti I., De Vico L., Delcey M., Galvan I. F., Ferre N., Freitag L., Garavelli M., Gong X., Knecht S., Larsson E. D., Lindh R., Lundberg M., Malmqvist P. A., Nenov A., Norell J., Odelius M., Olivucci M., Pedersen T. B., Pedraza-Gonzalez L., Phung Q. M., Pierloot K., Reiher M., Schapiro I., Segarra-Marti J., Segatta F., Seijo L., Sen S., Sergentu D. -C., Stein C. J., Ungur L., Vacher M., Valentini A., Veryazov V.

المساهمون: Aquilante F., Autschbach J., Baiardi A., Battaglia S., Borin V.A., Chibotaru L.F., Conti I., De Vico L., Delcey M., Galvan I.F., Ferre N., Freitag L., Garavelli M., Gong X., Knecht S., Larsson E.D., Lindh R., Lundberg M., Malmqvist P.A., Nenov A., Norell J., Odelius M., Olivucci M., Pedersen T.B., Pedraza-Gonzalez L., Phung Q.M., Pierloot K., Reiher M., Schapiro I., Segarra-Marti J., Segatta F., Seijo L., Sen S., Sergentu D.-C., Stein C.J., Ungur L., Vacher M., Valentini A., Veryazov V.

مصطلحات موضوعية: Quantum chemistry software, computational spectroscopy, computational photochemistry

وصف الملف: STAMPA

العلاقة: info:eu-repo/semantics/altIdentifier/pmid/32505150; info:eu-repo/semantics/altIdentifier/wos/WOS:000540678200009; volume:152; firstpage:1; lastpage:25; numberofpages:25; journal:THE JOURNAL OF CHEMICAL PHYSICS; https://hdl.handle.net/11585/785774Test; 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-MolcasTest

الإتاحة: https://doi.org/10.1063/5.0004835Test
https://hdl.handle.net/11585/785774Test
https://pubs.aip.org/aip/jcp/article/152/21/214117/198678/Modern-quantum-chemistry-with-Open-MolcasTest

المؤلفون: Fdez. Galvan I., Vacher M., Alavi A., Angeli C., Aquilante F., Autschbach J., Bao J. J., Bokarev S. I., Bogdanov N. A., Carlson R. K., Chibotaru L. F., Creutzberg J., Dattani N., Delcey M. G., Dong S. S., Dreuw A., Freitag L., Frutos L. M., Gagliardi L., Gendron F., Giussani A., Gonzalez L., Grell G., Guo M., Hoyer C. E., Johansson M., Keller S., Knecht S., Kovacevic G., Kallman E., Li Manni G., Lundberg M., Ma Y., Mai S., Malhado J. P., Malmqvist P. A., Marquetand P., Mewes S. A., Norell J., Olivucci M., Oppel M., Phung Q. M., Pierloot K., Plasser F., Reiher M., Sand A. M., Schapiro I., Sharma P., Stein C. J., Sorensen L. K., Truhlar D. G., Ugandi M., Ungur L., Valentini A., Vancoillie S., Veryazov V., Weser O., Wesolowski T. A., Widmark P. -O., Wouters S., Zech A., Zobel J. P., Lindh R.

المساهمون: Fde, z. Galvan I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F., Giussani, A., Gonzalez, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovacevic, G., Kallman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. A., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sorensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesolowski, T. A., Widmark, P. -O., Wouters, S., Zech, A., Zobel, J. P., Lindh, R.

مصطلحات موضوعية: Wave function, Interfaces, Chemical calculations, Mathematical methods, Electron correlation

وصف الملف: STAMPA

العلاقة: info:eu-repo/semantics/altIdentifier/pmid/31509407; info:eu-repo/semantics/altIdentifier/wos/WOS:000497260300014; volume:15; issue:11; firstpage:5925; lastpage:5964; numberofpages:40; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; http://hdl.handle.net/11392/2415900Test; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85071085635

الإتاحة: https://doi.org/10.1021/acs.jctc.9b00532Test
http://hdl.handle.net/11392/2415900Test

المؤلفون: Horii, Y., Katoh, K., Miyazaki, Y., Damjanović, M., Sato, T., Ungur, L., Chibotaru, L. F., Breedlove, B. K., Nakano, M., Wernsdorfer, W., Yamashita, M.

المصدر: Chemistry - a European journal, 26 (36), 8076-8082 ; ISSN: 0947-6539, 1521-3765

مصطلحات موضوعية: ddc:600, Technology, info:eu-repo/classification/ddc/600

العلاقة: info:eu-repo/semantics/altIdentifier/wos/000538549000001; info:eu-repo/semantics/altIdentifier/issn/0947-6539; info:eu-repo/semantics/altIdentifier/issn/1521-3765; https://publikationen.bibliothek.kit.edu/1000121000Test

الإتاحة: https://doi.org/10.1002/chem.201905796Test
https://publikationen.bibliothek.kit.edu/1000121000Test

المؤلفون: Nechaev A.A., Zaman M., Kashtanov S., Ungur L., Pereshivko O.P., Peshkov V.A., Van Hecke K., Van Der Eycken E.V.

المصدر: Journal of Organic Chemistry

مصطلحات موضوعية: Catalysis, Gold, Stereoselectivity, Catalytic system, Diastereo-selectivity, Diastereoisomers, Diastereoselective synthesis, Mechanistic modeling, Switchable, Cyclization

العلاقة: https://doi.org/10.1021/acs.joc.8b00953Test; https://openrepository.ru/article?id=257282Test

الإتاحة: https://doi.org/10.1021/acs.joc.8b00953Test
https://openrepository.ru/article?id=257282Test

المؤلفون: Perfetti, M., Rinck, J., Cucinotta, G., Anson, C.E., Gong, X., Ungur, L., Chibotaru, L., Boulon, M.-E., Powell, A.K., Sessoli, R.

المساهمون: DEPT OF CHEMISTRY

المصدر: Scopus OA2019

مصطلحات موضوعية: 3d/4f coordination clusters, Lanthanides, Magnetic anisotropy, Single crystal magnetometry, Torque magnetometry, Transition metals

العلاقة: Perfetti, M., Rinck, J., Cucinotta, G., Anson, C.E., Gong, X., Ungur, L., Chibotaru, L., Boulon, M.-E., Powell, A.K., Sessoli, R. (2019). Single crystal investigations unravel the magnetic anisotropy of the "square-in square" Cr4Dy4 SMM coordination cluster. Frontiers in Chemistry 7 (JAN) : 6. ScholarBank@NUS Repository. https://doi.org/10.3389/fchem.2019.00006Test; https://scholarbank.nus.edu.sg/handle/10635/210061Test

الإتاحة: https://doi.org/10.3389/fchem.2019.00006Test
https://scholarbank.nus.edu.sg/handle/10635/210061Test

المؤلفون: Tan, XY, Ungur, L, Chin, WS

المساهمون: DEPT OF CHEMISTRY

المصدر: Elements

العلاقة: Tan, XY, Ungur, L, Chin, WS (2022-07-01). Carbonate-free CoAl layered double hydroxides supercapacitors: Controlled precipitation via acid mediated decomplexation. Applied Clay Science 224 : 106519-106519. ScholarBank@NUS Repository. https://doi.org/10.1016/j.clay.2022.106519Test; 1691317; https://scholarbank.nus.edu.sg/handle/10635/228918Test

الإتاحة: https://doi.org/10.1016/j.clay.2022.106519Test
https://scholarbank.nus.edu.sg/handle/10635/228918Test

المؤلفون: Gysler, M., El Hallak, F., Ungur, L., Marx, R., Hakl, M., Neugebauer, P., Rechkemmer, Y., Lan, Y., Sheikin, I., Orlita, M., Anson, C. E., Powell, A. K., Sessoli, R., Chibotaru, L. F., Van Slageren, J.

المصدر: Chemical science, 7 (7), 4347-4354 ; ISSN: 2041-6520

مصطلحات موضوعية: ddc:600, Technology, info:eu-repo/classification/ddc/600

العلاقة: info:eu-repo/semantics/altIdentifier/wos/000378715000048; info:eu-repo/semantics/altIdentifier/issn/2041-6520; https://publikationen.bibliothek.kit.edu/1000057767Test

الإتاحة: https://doi.org/10.1039/c6sc00318dTest
https://publikationen.bibliothek.kit.edu/1000057767Test

المؤلفون: Wu, SG, Hoque, MN, Zheng, JY, Huang, GZ, Vu Ha Anh, N, Ungur, L, Zhang, WX, Ni, ZP, Tong, ML

المساهمون: DEPT OF CHEMISTRY

المصدر: Elements

العلاقة: Wu, SG, Hoque, MN, Zheng, JY, Huang, GZ, Vu Ha Anh, N, Ungur, L, Zhang, WX, Ni, ZP, Tong, ML (2021-01-01). Multiresponsive spin crossover driven by rotation of tetraphenylborate anion in an iron(III) complex. CCS Chemistry 3 (1) : 453-459. ScholarBank@NUS Repository. https://doi.org/10.31635/ccschem.020.202000204Test; https://scholarbank.nus.edu.sg/handle/10635/228897Test

الإتاحة: https://doi.org/10.31635/ccschem.020.202000204Test
https://scholarbank.nus.edu.sg/handle/10635/228897Test

المؤلفون: Zhang, HL, Zhai, YQ, Qin, L, Ungur, L, Nojiri, H, Zheng, YZ

المساهمون: DEPT OF CHEMISTRY

المصدر: Elements

العلاقة: Zhang, HL, Zhai, YQ, Qin, L, Ungur, L, Nojiri, H, Zheng, YZ (2020-06-03). Single-Molecule Toroic Design through Magnetic Exchange Coupling. Matter 2 (6) : 1481-1493. ScholarBank@NUS Repository. https://doi.org/10.1016/j.matt.2020.02.021Test; https://scholarbank.nus.edu.sg/handle/10635/229007Test

الإتاحة: https://doi.org/10.1016/j.matt.2020.02.021Test
https://scholarbank.nus.edu.sg/handle/10635/229007Test