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

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Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group

Autor: Chad E. Hoyer, Hang Hu, Lixin Lu, Stefan Knecht, Xiaosong Li

Publikováno v: The Journal of Physical Chemistry A. 126:5011-5020

In this work we develop a variational relativistic density matrix renormalization group (DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using spinor orbitals optimized with the two-component relativistic complete active spa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::50eb22f8a0101a8036b414c410a0c74c
https://doi.org/10.1021/acs.jpca.2c02150

Phase-Controlled Synthesis and Quasi-Static Dielectric Resonances in Silver Iron Sulfide (AgFeS

Autor: Soohyung, Lee, Chad E, Hoyer, Can, Liao, Xiaosong, Li, Vincent C, Holmberg

Publikováno v: Small (Weinheim an der Bergstrasse, Germany). 18(9)

Ternary metal-chalcogenide semiconductor nanocrystals are an attractive class of materials due to their tunable optoelectronic properties that result from a wide range of compositional flexibility and structural diversity. Here, the phase-controlled

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::28e10799a93c3f0e449a629a0df8edb7
https://pubmed.ncbi.nlm.nih.gov/34923741

PRE-TEEN FATAL COW'S MILK ANAPHYLAXIS: PROTEIN BEVERAGE INGESTION IRREVERSIBLY MISTAKEN WITHOUT ALLERGEN ON FRONT LABEL

Autor: H. Spier, E. Hoyer, P. Chhabra, J. Eubanks, C. Davis, L. Noroski

Publikováno v: Annals of Allergy, Asthma & Immunology. 129:S150

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6938f50649ca2de09a4336de83e67d40
https://doi.org/10.1016/j.anai.2022.08.942