Attosecond response of molecules to impulsive ionization

Συγγραφείς: Driver, Taran, Guo, Zhaoheng, Isele, Erik, Grell, Gilbert, Ruberti, Marco, O’Neal, Jordan T, Alexander, Oliver, Beauvarlet, Sandra, Cesar, David, Duris, Joseph, Garratt, Douglas, Larsen, Kirk A, Li, Siqi, Kolorenč, Přemysl, McCracken, Gregory A, Tuthill, Daniel, Wang, Zifan, Berrah, Nora, Bostedt, Christoph, Borne, Kurtis, Cheng, Xinxin, DiMauro, Louis F, Doumy, Gilles, Franz, Paris L, Kamalov, Andrei, Li, Xiang, Lin, Ming-Fu, Obaid, Razib, Pícon, Antonio, Robles, River R, Rolles, Daniel, Rudenko, Artem, Shaikh, Moniruzzaman, Slaughter, Daniel S, Sudar, Nicholas S, Thierstein, Emily, Ueda, Kiyoshi, Wang, Enliang, Wang, Anna L, Weber, Thorsten, Wolf, Thomas JA, Young, Linda, Zhang, Zhen, Averbukh, Vitali, Gessner, Oliver, Bucksbaum, Philip H, Kling, Matthias F, Palacios, Alicia, Martín, Fernando, Marangos, Jon P, Walter, Peter, Marinelli, Agostino, Cryan, James P

Πηγή: Nature Physics. 22(9)

Θεματικοί όροι: 5102 Atomic, Molecular and Optical Physics (for-2020), 51 Physical Sciences (for-2020), 01 Mathematical Sciences (for), 02 Physical Sciences (for), Fluids & Plasmas (science-metrix), 49 Mathematical sciences (for-2020), 51 Physical sciences (for-2020)

Περιγραφή αρχείου: application/pdf

Σύνδεσμος πρόσβασης: https://escholarship.org/uc/item/9042s753
https://escholarship.org/content/qt9042s753/qt9042s753.pdf

Accounting for Electronic Coherences Induced by Broadband Pulses by Using Pulse-Independent Trajectories

Συγγραφείς: Galiana, Joachim^aff1, Cavaletto, Stefano M.^aff1, Grell, Gilbert^{aff2, aff1}, Fernández-Villoria, Francisco^{aff2, aff1}, Palacios, Alicia^{aff1, aff3}, González-Vázquez, Jesús^aff1, Martín, Fernando^{aff1, aff2}

Πηγή: Journal of Chemical Theory and Computation. 22(3):1224-1243

Διαθεσιμότητα: https://pubs.acs.org/doi/10.1021/acs.jctc.5c01809

Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping

Συγγραφείς: Grell, Gilbert^{aff1, aff2}, González-Vázquez, Jesús^aff2, Fernández-Villoria, Francisco^{aff1, aff2}, Palacios, Alicia^{aff2, aff3}, Martín, Fernando^{aff1, aff2}

Πηγή: Journal of Chemical Theory and Computation. 21(21):10645-10668

Διαθεσιμότητα: https://pubs.acs.org/doi/10.1021/acs.jctc.5c00531

Attosecond Coherent Electron Motion in a Photoionized Aromatic Molecule

Συγγραφείς: Driver, Taran, Guo, Zhaoheng, Isele, Erik, Grell, Gilbert, Ruberti, Marco, ONeal, Jordan T., Alexander, Oliver, Beauvarlet, Sandra, Cesar, David, Duris, Joseph, Garratt, Douglas, Larsen, Kirk A., Li, Siqi, Kolorenč, Přemysl, McCracken, Gregory A., Tuthill, Daniel, Wang, Zifan, Berrah, Nora, Bostedt, Christoph, Borne, Kurtis, Cheng, Xinxin, DiMauro, Louis F., Doumy, Gilles, Franz, Paris L., Kamalov, Andrei, Li, Xiang, Lin, Ming-Fu, Obaid, Razib, Picón, Antonio, Robles, River R., Rolles, Daniel, Rudenko, Artem, Shaikh, Moniruzzaman, Slaughter, Daniel S., Sudar, Nicholas S., Thierstein, Emily, Ueda, Kiyoshi, Wang, Enliang, Wang, Anna L., Weber, Thorsten, Wolf, Thomas J. A., Young, Linda, Zhang, Zhen, Averbukh, Vitali, Gessner, Oliver, Bucksbaum, Philip H., Kling, Matthias F., Palacios, Alicia, Martín, Fernando, Marangos, Jon P., Walter, Peter, Marinelli, Agostino, Cryan, James P.

Θεματικοί όροι: Physics - Chemical Physics

Σύνδεσμος πρόσβασης: http://arxiv.org/abs/2411.01700

Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I-3(-) in solution

Συγγραφείς: Norell, Jesper, Author, Grell, Gilbert, Author, Kühn, Oliver, Author, Odelius, Michael, Author, Bokarev, Sergey I., Author

Συνεισφορές: Norell, Jesper, Author, Grell, Gilbert, Author, Kühn, Oliver, Author, Odelius, Michael, Author, Bokarev, Sergey I., Author

Πηγή: Physical Chemistry, Chemical Physics - PCCP. 20(30):19916-19921

Θεματικοί όροι: teoretisk fysik, Theoretical Physics

Περιγραφή αρχείου: print

Σύνδεσμος πρόσβασης: https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-160170
https://doi.org/10.1039/c8cp02530d

Advances in the Projected Forces and Momenta Decoherence Method for Attosecond Nonadiabatic Molecular Dynamics

Συγγραφείς: Grell, Gilbert, Galiana, Joachim, Cavaletto, Stefano M., Gonzalez-Vazquez, Jesus, Palacios, Alicia, Martín, Fernando

Πηγή: Faraday Discussions ; ISSN 1359-6640 1364-5498

Διαθεσιμότητα: https://doi.org/10.1039/d6fd00086j
http://pubs.rsc.org/en/content/articlepdf/2026/FD/D6FD00086J

OpenMolcas: From Source Code to Insight

Συγγραφείς: Fdez. Galván, Ignacio^{aff1, aff2}, Vacher, Morgane^aff1, Alavi, Ali^aff3, Angeli, Celestino^aff4, Aquilante, Francesco^aff5, Autschbach, Jochen^aff6, Bao, Jie J.^aff7, Bokarev, Sergey I.^aff8, Bogdanov, Nikolay A.^aff3, Carlson, Rebecca K.^aff7, Chibotaru, Liviu F.^aff9, Creutzberg, Joel^{aff10, aff11}, Dattani, Nike^aff12, Delcey, Mickaël G.^aff1, Dong, Sijia S.^aff7, Dreuw, Andreas^aff13, Freitag, Leon^aff14, Frutos, Luis Manuel^aff15, Gagliardi, Laura^aff7, Gendron, Frédéric^aff6, Giussani, Angelo^{aff16, aff17}, González, Leticia^aff18, Grell, Gilbert^aff8, Guo, Meiyuan^aff1, Hoyer, Chad E.^aff7, Johansson, Marcus^aff11, Keller, Sebastian^aff14, Knecht, Stefan^aff14, Kovačević, Goran^aff19, Källman, Erik^aff1, Li Manni, Giovanni^aff3, Lundberg, Marcus^aff1, Ma, Yingjin^aff14, Mai, Sebastian^aff18, Malhado, João Pedro^aff20, Malmqvist, Per Åke^aff11, Marquetand, Philipp^aff18, Mewes, Stefanie A.^{aff13, aff21}, Norell, Jesper^aff10, Olivucci, Massimo^{aff22, aff23, aff24}, Oppel, Markus^aff18, Phung, Quan Manh^aff25, Pierloot, Kristine^aff25, Plasser, Felix^aff26, Reiher, Markus^aff14, Sand, Andrew M.^aff7, Schapiro, Igor^aff27, Sharma, Prachi^aff7, Stein, Christopher J.^aff14, Sørensen, Lasse Kragh^aff1, Truhlar, Donald G.^aff7, Ugandi, Mihkel^aff1, Ungur, Liviu^aff28, Valentini, Alessio^aff29, Vancoillie, Steven^aff11, Veryazov, Valera^aff11, Weser, Oskar^aff3, Wesołowski, Tomasz A.^aff5, Widmark, Per-Olof^aff11, Wouters, Sebastian^aff30, Zech, Alexander^aff5, Zobel, J. Patrick^aff11, Lindh, Roland^{aff2, aff31}

Πηγή: Journal of Chemical Theory and Computation. 15(11):5925-5964

Διαθεσιμότητα: https://pubs.acs.org/doi/10.1021/acs.jctc.9b00532

Multi-reference protocol for (auto)ionization spectra: application to molecules

Συγγραφείς: Grell, Gilbert, Bokarev, Sergey I.

Θεματικοί όροι: Physics - Chemical Physics

Σύνδεσμος πρόσβασης: http://arxiv.org/abs/1912.04139

Observation of molecular resonant double-core excitation driven by intense X-ray pulses

Συγγραφείς: Pelimanni, Eetu^{Aff1, IDs42005024018045_cor1}, Fouda, Adam E. A.^Aff1, Ho, Phay J.^Aff1, Baumann, Thomas M.^Aff2, Bokarev, Sergey I.^{Aff3, Aff4}, Fanis, Alberto De^Aff2, Dold, Simon^Aff2, Grell, Gilbert^{Aff4, Aff5}, Ismail, Iyas^Aff6, Koulentianos, Dimitrios^{Aff1, Aff7, Aff8}, Mazza, Tommaso^Aff2, Meyer, Michael^Aff2, Piancastelli, Maria-Novella^Aff3, Püttner, Ralph^Aff9, Rivas, Daniel E.^Aff2, Senfftleben, Björn^Aff2, Simon, Marc^Aff6, Young, Linda^{Aff1, Aff10}, Doumy, Gilles^{Aff1, IDs42005024018045_cor19}

Πηγή: Communications Physics. 7(1)

Multi-reference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom

Συγγραφείς: Grell, Gilbert, Kühn, Oliver, Bokarev, Sergey I.

Πηγή: Phys. Rev. A 100, 042512 (2019)

Θεματικοί όροι: Physics - Chemical Physics, Physics - Computational Physics

Σύνδεσμος πρόσβασης: http://arxiv.org/abs/1905.05785

Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems

Συγγραφείς: Bokareva, Olga S., Grell, Gilbert, Bokarev, Sergey I., Kühn, Oliver

Πηγή: Journal of Chemical Theory and Computation. 11(4):1700-1709

Διαθεσιμότητα: https://pubs.acs.org/doi/10.1021/acs.jctc.5b00068

Time-resolved diffraction: general discussion

Συγγραφείς: Allum, Felix, Amini, Kasra, Ashfold, Michael, Bansal, Dipanshu, Berger, Raphael, Centurion, Martin, Dixit, Gopal, Durham, Daniel, Fasshauer, Elke, Figueira Nunes, Joao Pedro, Fischer, Ingo, Grell, Gilbert, Ivanov, Mikhail, Kirrander, Adam, Kornilov, Oleg, Kuttner, Christian, Lopata, Kenneth, Ma, Lingyu, Makhija, Varun, Maxwell, Andrew, Moreno Carrascosa, Andrés, Natan, Adi, Neumark, Daniel, Pratt, Stephen, Röder, Anja, Rolles, Daniel, Rost, Jan, Sekikawa, Taro, Simmermacher, Mats, Stolow, Albert, Titov, Evgenii, Tremblay, Jean Christophe, Weber, Peter, Yong, Haiwang, Young, Linda

Συνεισφορές: Tremblay, Jean Christophe, University of Oxford, University of Nebraska–Lincoln, University of Nebraska System, Indian Institute of Technology Bombay (IIT Bombay), Institute of Physical and Theoretical Chemistry, Julius-Maximilians-Universität Würzburg = University of Würzburg Würsburg, Germany (JMU), Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA), École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Centre National de la Recherche Scientifique (CNRS)-Université Paris Sciences et Lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Louisiana State University BatonRouge (LSU), Center for Computation and Technology Baton Rouge (CCT), Laboratoire de Physique et Chimie Théoriques (LPCT), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)

Πηγή: Faraday Discussions. 228:161-190

Θεματικοί όροι: [PHYS]Physics [physics], 01 natural sciences, [PHYS] Physics [physics], 0104 chemical sciences

Σύνδεσμος πρόσβασης: https://pubmed.ncbi.nlm.nih.gov/33982708
https://hal.science/hal-04460900v1
https://doi.org/10.1039/d1fd90023d

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

Συγγραφείς: Grell, Gilbert, Bokarev, Sergey I., Winter, Bernd, Seidel, Robert, Aziz, Emad F., Aziz, Saadullah G., Kühn, Oliver

Πηγή: Journal of Chemical Physics 143, 074104 (2015)

Θεματικοί όροι: Physics - Chemical Physics, Quantum Physics

Σύνδεσμος πρόσβασης: http://arxiv.org/abs/1506.01826

Effect of the shot-to-shot variation on charge migration induced by sub-fs x-ray free-electron laser pulses

Συγγραφείς: Grell, Gilbert, Guo, Zhaoheng, Driver, Taran, Decleva, Piero, Plésiat, Etienne, Picón Álvarez, Antonio, González Vázquez, Jesús, Walter, Peter, Marangos, Jonathan P., Cryan, James P., Marinelli, Agostino, Palacios Cañas, Alicia, Martín García, Fernando

Συνεισφορές: Departamento de Química, Facultad de Ciencias

Θεματικοί όροι: Electrons, Free Electron Lasers, Stochastic Systems, Química

Περιγραφή αρχείου: application/pdf

Relation: Physical Review Research; https://doi.org/10.1103/PhysRevResearch.5.023092; Comunidad de Madrid. Y2018/NMT-5028/FULMATEN-CM; Gobierno de España. PID2019-105458RB-I00; Gobierno de España. CEX2020-001039-S; Gobierno de España. CEX2018-000805-M; Physical Review Research 5.2 (2023): 023092; https://hdl.handle.net/10486/708577

Διαθεσιμότητα: https://hdl.handle.net/10486/708577
https://doi.org/10.1103/PhysRevResearch.5.023092

Strong-field physics: general discussion

Συγγραφείς: Acheson, Kyle, Allum, Felix, Das, Rituparna, Dixit, Gopal, Doan, Huan, Fasshauer, Elke, Ge, Lingfeng, Grell, Gilbert, Ivanov, Misha, Kornilov, Oleg, Kuepper, Jochen, Kuttner, Christian, Martin, Fernando, Maxwell, Andrew, Mayer, Nicola, Palacios, Alicia, Pratt, Stephen, Roeder, Anja, Rohringer, Nina, Rouzee, Arnaud, Suzuki, Toshinori, Titov, Evgenii, Tremblay, Jean Christophe, Yong, Haiwang, Young, Linda

Πηγή: Faraday Discussions

Θεματικοί όροι: Electron, Migration, Symmetry, System

Περιγραφή αρχείου: application/pdf

Relation: WOS:000652664800001; PubMed:34018525; https://hdl.handle.net/1885/733808131; 85107085595

Διαθεσιμότητα: https://hdl.handle.net/1885/733808131
https://doi.org/10.1039/D1FD90025K
https://openresearch-repository.anu.edu.au/bitstreams/c0e4a135-6716-403b-8969-4945bcc5aad4/download
https://openresearch-repository.anu.edu.au/bitstreams/e5966fdf-7a99-4fb6-8876-21fa09fcc19b/download

Multi-reference protocol for (auto)ionization spectra: Application to molecules

Συγγραφείς: Grell, Gilbert, Bokarev, Sergey I.

Συνεισφορές: Deutsche Forschungsgemeinschaft

Πηγή: The Journal of Chemical Physics ; volume 152, issue 7 ; ISSN 0021-9606 1089-7690

Διαθεσιμότητα: https://doi.org/10.1063/1.5142251
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.5142251/15569493/074108_1_online.pdf

Multireference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom

Συγγραφείς: Grell, Gilbert, Kühn, Oliver, Bokarev, Sergey I.

Συνεισφορές: Deutsche Forschungsgemeinschaft

Πηγή: Physical Review A ; volume 100, issue 4 ; ISSN 2469-9926 2469-9934

Διαθεσιμότητα: https://doi.org/10.1103/physreva.100.042512
https://link.aps.org/article/10.1103/PhysRevA.100.042512
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevA.100.042512/fulltext

Ultrafast X-ray science: general discussion

Συγγραφείς: Allum, Felix, primary, Calegari, Francesca, additional, Cavaletto, Stefano M., additional, Centurion, Martin, additional, Dixit, Gopal, additional, Fasshauer, Elke, additional, Fischer, Ingo, additional, Forbes, Ruaridh, additional, Grell, Gilbert, additional, Ivanov, Misha, additional, Kirrander, Adam, additional, Kornilov, Oleg, additional, Küpper, Jochen, additional, Kuttner, Christian, additional, Marangos, Jonathan, additional, Matsika, Spiridoula, additional, Maxwell, Andrew, additional, Minns, Russell S., additional, Moreno Carrascosa, Andrés, additional, Natan, Adi, additional, Neumark, Daniel, additional, Odate, Asami, additional, Oyarzún, Andrea, additional, Palacios, Alicia, additional, Pfeifer, Thomas, additional, Röder, Anja, additional, Rost, Jan M., additional, Rouzée, Arnaud, additional, Stolow, Albert, additional, Titov, Evgenii, additional, Weber, Peter M., additional, Wolf, Thomas, additional

Πηγή: Faraday Discussions. 2021/01/01

Time-resolved ultrafast spectroscopy: general discussion

Συγγραφείς: Ashfold, Michael, primary, Chergui, Majed, additional, Fischer, Ingo, additional, Ge, Lingfeng, additional, Grell, Gilbert, additional, Ivanov, Misha, additional, Kirrander, Adam, additional, Kornilov, Oleg, additional, Krishnan, Sivarama R., additional, Küpper, Jochen, additional, Kuttner, Christian, additional, Makhija, Varun, additional, Martín, Fernando, additional, Matsika, Spiridoula, additional, Minns, Russell S., additional, Natan, Adi, additional, Neumark, Daniel M., additional, Palacios, Alicia, additional, Pratt, Stephen, additional, Röder, Anja, additional, Rost, Jan M., additional, Ruberti, Marco, additional, Stolow, Albert, additional, Titov, Evgenii, additional, Young, Linda, additional

Πηγή: Faraday Discussions. 2021/01/01

Electron- and Energy-Transfer Processes in a Photocatalytic System Based on an Ir(III)-Photosensitizer and an Iron Catalyst

Συγγραφείς: Neubauer, Antje^aff1, Grell, Gilbert^aff2, Friedrich, Aleksej^aff1, Bokarev, Sergey I.^aff2, Schwarzbach, Patrick^aff1, Gärtner, Felix^aff3, Surkus, Annette-E.^aff3, Junge, Henrik^aff3, Beller, Matthias^aff3, Kühn, Oliver^aff2, Lochbrunner, Stefan^aff1

Πηγή: The Journal of Physical Chemistry Letters. 5(8):1355-1360

Διαθεσιμότητα: https://pubs.acs.org/doi/10.1021/jz5004318