List of QCEXVAL publications in 2023:
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“Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications” Abdelazim M. A. Abdelgawwad; Daniel Roca-Sanjuán; Antonio Francés-Monerris J. Chem. Phys (2023), Vol. 159, 224106 |
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“Reductive Photocycloreversion of Cyclobutane Dimers Triggered by Guanines” Gemma M. Rodríguez-Muñiz; Ana B. Fraga-Timiraos; Miriam Navarrete-Miguel; Ana Borrego-Sánchez; Daniel Roca-Sanjuán; Miguel A. Miranda and Virginie Lhiaubet-Vallet J. Org. Chem. (2023), Vol. 14, 10111-10121 |
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“The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry” Giovanni Li Manni; Ignacio Fdez. Galván; Ali Alavi; Flavia Aleotti; Francesco Aquilante; Jochen Autschbach; Davide Avagliano; Alberto Baiardi; Jie J. Bao; Stefano Battaglia; Letitia Birnoschi; Alejandro Blanco-González; Sergey I. Bokarev; Ria Broer; Roberto Cacciari; Paul B. Calio; Rebecca K. Carlson; Rafael Carvalho Couto; Luis Cerdán; Liviu F. Chibotaru; Nicholas F. Chilton; Jonathan Richard Church; Irene Conti; Sonia Coriani; Juliana Cuéllar-Zuquin; Razan E. Daoud; Nike Dattani; Piero Decleva; Coen de Graaf; Mickaël G. Delcey; Luca De Vico; Werner Dobrautz; Sijia S. Dong; Rulin Feng; Nicolas Ferré; Michael Filatov(Gulak); Laura Gagliardi; Marco Garavelli; Leticia González; Yafu Guan, Meiyuan Guo; Matthew R. Hennefarth; Matthew R. Hermes; Chad E. Hoyer; Miquel Huix-Rotllant; Vishal Kumar Jaiswal; Andy Kaiser; Danil S. Kaliakin; Marjan Khamesian; Daniel S. King; Vladislav Kochetov; Marek Krośnicki; Arpit Arun Kumaar; Ernst D. Larsson; Susi Lehtola; Marie-Bernadette Lepetit; Hans Lischka; Pablo López Ríos; Marcus Lundberg; Dongxia Ma; Sebastian Mai; Philipp Marquetand; Isabella C. D. Merritt; Francesco Montorsi; Maximilian Mörchen; Artur Nenov; Vu Ha Anh Nguyen; Yoshio Nishimoto; Meagan S. Oakley; Massimo Olivucci; Markus Oppel; Daniele Padula; Riddhish Pandharkar; Quan Manh Phung; Felix Plasser; Gerardo Raggi; Elisa Rebolini; Markus Reiher; Ivan Rivalta; Daniel Roca-Sanjuán; Thies Romig; Arta Anushirwan Safari; Aitor Sánchez-Mansilla; Andrew M. Sand; Igor Schapiro; Thais R. Scott; Javier Segarra-Martí; Francesco Segatta; Dumitru-Claudiu Sergentu; Prachi Sharma; Ron Shepard; Yinan Shu; Jakob K. Staab; Tjerk P. Straatsma; Lasse Kragh Sørensen; Bruno Nunes Cabral Tenorio; Donald G. Truhlar; Liviu Ungur; Morgane Vacher; Valera Veryazov; Torben Arne Voß; Oskar Weser; Dihua Wu; Xuchun Yang; David Yarkony; Chen Zhou; J. Patrick Zobel and Roland Lindh J. Chem. Theory Comput. (2023), Vol. 19 (20), 6933-6991 |
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“Widespread detection of chlorine oxyacids in the Arctic atmosphere” Yee Jun Tham; Nina Sarnela; Siddharth Iyer; Qinyi Li; Hélène Angot; Lauriane L. J. Quéléver; Ivo Beck; Tiia Laurila; Lisa J. Beck; Matthew Boyer; Javier Carmona-García; Ana Borrego-Sánchez; Daniel Roca-Sanjuán; Otso Peräkylä; Roseline C. Thakur; Xu-Cheng He; Qiaozhi Zha; Dean Howard; Byron Blomquist; Stephen D. Archer; Ludovic Bariteau; Kevin Posman; Jacques Hueber; Detlev Helmig; Hans-Werner Jacobi; Heikki Junninen; Markku Kulmala; Anoop S. Mahajan; Andreas Massling; Henrik Skov; Mikko Sipilä; Joseph S. Francisco; Julia Schmale; Tuija Jokinen and Alfonso Saiz-Lopez Nature Communications (2023), Vol. 14, 1769 |
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“Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size” Juliana Cuéllar-Zuquin; Ana Julieta Pepino; Ignacio Fdez. Galván; Ivan Rivalta; Francesco Aquilante; Marco Garavelli; Roland Lindh and Javier Segarra-Martí J. Chem. Theory Comput. (2023), Vol. 19, 8258-8272 |
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“Red-Light-Photosensitized NO Release and Its Monitoring in Cancer Cells with Biodegradable Polymeric Nanoparticles” Aurore Fraix; Cristina Parisi; Giuseppe Longobardi; Claudia Conte; Arianna Pastore; Mariano Stornaiuolo; Adriana C. E. Graziano; Marta E. Alberto; Fabiana Quaglia and Salvatore Sortino Biomacromolecules (2023), Vol. 24, 3387-3897 |
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“Ru(II) Phenanthroline-Based Oligothienyl Complexes as Phototherapy Agents” Houston D. Cole; Abbas Vali; John A. Roque III; Ge Shi; Gurleen Jaur; Rachel O. Hodges; Antonio Francés-Monerris; Marta E. Alberto; Colin G. Cameron and Sherri A. McFarland Inorg. Chem. (2023), Vol. 62, 21181-21200 |
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