Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Hugh G. A. Burton, Garnet Kin-Lic Chan, Luca Craciunescu, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Gabriel Greene-Diniz, Andreas Grüneis, Yang Guo, Gaurav Harsha, Basil Ibrahim, Venkat Kapil, Daniel Kats, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Giovanni Li Manni, Pierre-François Loos, Erika Magnusson, Antoine Marie, Carlos Mejuto-Zaera, Frank Neese, Arman Nejad, Verena A. Neufeld, Katarzyna Pernal, Felix Plasser, Andrew W. Prentice, Visagan Ravindran, Umatur Rehman, Markus Reiher, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, Kalman Szenes, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid, Andrew Zhu and Martijn A. Zwijnenburg
Faraday Discuss., 2024,254, 451-499
From themed collection:
Correlated electronic structure
Mihail Atanasov, Shashank Vittal Rao and Frank Neese
Chem. Sci., 2025,16, 18985-18989
From themed collection:
Most popular 2025 theoretical and computational chemistry articles
Abstract
In celebration of our 15th anniversary and some of our most popular articles, Mihail Atanasov and Frank Neese reflect on the modelling and examination of paramagnetic molecules, building on two papers in Chemical Science: https://doi.org/10.1039/C2SC20801F & https://doi.org/10.1039/C2SC21394J.
Vibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet K.-L. Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre-François Loos, Erika Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang and Dominika Zgid
Faraday Discuss., 2024,254, 191-215
From themed collection:
Correlated electronic structure
Marvin H. Lechner, Anastasios Papadopoulos, Kantharuban Sivalingam, Alexander A. Auer, Axel Koslowski, Ute Becker, Frank Wennmohs and Frank Neese
Phys. Chem. Chem. Phys., 2024,26, 15205-15220
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PCCP 25th Anniversary Issue
Abstract
An improved version of ORCA's automated generator environment is presented, which is capable of producing well-performing code for highly complex methods, such as multireference coupled-cluster and analytic nuclear gradients for correlation methods.
Baojun Li, Pingya Luo, Danchao Huang, Qiang Fu, Leichuan Tan, Xiangyang Zhao, Wei Yan, Shilin Chen, Yuqing Mao and Henry Paul Romero Cortez
RSC Adv., 2025,15, 28248-28254
Abstract
Shale inhibitors is a treatment agent in mud, but most inhibitors cannot balance the relationship between inhibition performance and environmental protection performance.