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2020 – today
- 2025
[j11]Goran Giudetti, Shaama Mallikarjun Sharada, Anna I. Krylov:
AIMD-Based Protocols for Modeling Exciplex Fluorescence Spectra and Inter-System Crossing in Photocatalytic Chromophores. J. Comput. Chem. 46(4) (2025)- 2024
- [j10]Igor R. Efimov, Jeffrey S. Flier, Robert P. George, Anna I. Krylov, Luana S. Maroja, Julia Schaletzky, Jay Tanzman
, Abigail Thompson:
Politicizing science funding undermines public trust in science, academic freedom, and the unbiased generation of knowledge. Frontiers Res. Metrics Anal. 9 (2024) - [j9]Ronit Sarangi, Kaushik D. Nanda, Anna I. Krylov:
Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase. J. Comput. Chem. 45(12): 878-885 (2024) - 2023
- [j8]Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov:
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians. J. Comput. Chem. 44(3): 367-380 (2023)
2010 – 2019
- 2017
- [j7]Ilya A. Kaliman, Anna I. Krylov:
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node. J. Comput. Chem. 38(11): 842-853 (2017) - [j6]Khaled Z. Ibrahim, Evgeny Epifanovsky, Samuel Williams, Anna I. Krylov:
Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends. J. Parallel Distributed Comput. 106: 92-105 (2017) - 2016
- [j5]Jiri Brabec, Chao Yang, Evgeny Epifanovsky, Anna I. Krylov, Esmond Ng:
Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations. J. Comput. Chem. 37(12): 1059-1067 (2016) - 2015
- [j4]Dmitry Zuev, Eugene Vecharynski, Chao Yang, Natalie Orms, Anna I. Krylov:
New algorithms for iterative matrix-free eigensolvers in quantum chemistry. J. Comput. Chem. 36(5): 273-284 (2015) - 2014
- [c1]Khaled Z. Ibrahim, Samuel W. Williams, Evgeny Epifanovsky, Anna I. Krylov:
Analysis and tuning of libtensor framework on multicore architectures. HiPC 2014: 1-10 - 2013
- [j3]Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Joanna Flick, Ilya Kaliman, Yihan Shao, Andrew T. B. Gilbert, Anna I. Krylov, Lyudmila V. Slipchenko:
Effective fragment potential method in Q-CHEM: A guide for users and developers. J. Comput. Chem. 34(12): 1060-1070 (2013) - [j2]Evgeny Epifanovsky, Michael Wormit, Tomasz Kus, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant Manohar, Ilya Kaliman, Andreas Dreuw, Anna I. Krylov:
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. J. Comput. Chem. 34(26): 2293-2309 (2013)
2000 – 2009
- 2000
- [j1]Jing Kong, Christopher A. White, Anna I. Krylov, David Sherrill, Ross D. Adamson, Thomas R. Furlani, Michael S. Lee, Aaron M. Lee, Steven R. Gwaltney, Terry R. Adams, Christian Ochsenfeld, Andrew T. B. Gilbert, Gary S. Kedziora, Vitaly A. Rassolov, David R. Maurice, Nikhil Nair, Yihan Shao, Nicholas A. Besley, Paul E. Maslen, Jeremy P. Dombroski, Holger Daschel, Weimin Zhang, Prakashan P. Korambath, Jon Baker, Edward F. C. Byrd, Troy A. Van Voorhis, Manabu Oumi, So Hirata, Chao-Ping Hsu, Naoto Ishikawa, Jan Florián, Arieh Warshel, Benny G. Johnson, Peter M. W. Gill, Martin Head-Gordon, John A. Pople:
Q-Chem 2.0: a high-performance ab initio electronic structure program package. J. Comput. Chem. 21(16): 1532-1548 (2000)
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