The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Autor: 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, Roland Lindh

Publikováno v: Journal of Chemical Theory and Computation.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182

Non-Orthogonal Configuration Interaction for Fragments

Autor: Coen de Graaf, Ria Broer, Tjerk P. Straatsma

Publikováno v: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ISBN: 9780124095472

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8419fca90c497e76c98885a8b8747dda
https://doi.org/10.1016/b978-0-12-821978-2.00056-8

How Ethylene Glycol Chains Enhance the Dielectric Constant of Organic Semiconductors

Autor: Selim Sami, Ria Broer, Remco W. A. Havenith, Riccardo Alessandri

Publikováno v: ACS Applied Materials & Interfaces, 12(15), 17783-17789. AMER CHEMICAL SOC
ACS APPLIED MATERIALS & INTERFACES
ACS Applied Materials & Interfaces

Incorporating ethylene glycols (EGs) into organic semiconductors has become the prominent strategy to increase their dielectric constant. However, EG's contribution to the dielectric constant is due to nuclear relaxations, and therefore, its relevanc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cdd7ecac08ddcb31a1a54790c01fa2b
https://doi.org/10.1021/acsami.0c01417

Understanding Trends in Molecular Bond Angles

Autor: Piet Th. van Duijnen, Gerrit-Jan Linker, Ria Broer

Publikováno v: Journal of Physical Chemistry A, 124(7), 1306-1311. AMER CHEMICAL SOC
The Journal of Physical Chemistry. a
Journal of physical chemistry A, 124(7), 1306-1311. American Chemical Society

Trends in bond angle are identified in a systematic study of more than a thousand symmetric A(2)B triatomic molecules. We show that, in series where atoms A and B are each varied within a group, the following trends hold: (1) the A-B-A bond angle dec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ae59ef9d986bc8ea5851f802a1f49da
https://doi.org/10.1021/acs.jpca.9b10248

Singlet Fission Rate

Autor: R. K. Kathir, Alexandr Zaykov, Zdeněk Havlas, Ria Broer, Petr Felkel, Milena Jovanovic, Remco W. A. Havenith, Eric A. Buchanan, Josef Michl

Publikováno v: Journal of the American Chemical Society, 141(44), 17729-17743. AMER CHEMICAL SOC

A procedure is described for unbiased identification of all pi-electron chromophore pair geometry choices that locally maximize the rate of conversion of a singlet exciton into a singlet biexciton (triplet pair), using a simplified version of the dia

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a5aa69bf4615d56c081e78798511641c
https://doi.org/10.1021/jacs.9b08173