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Finite-element methods in electronic-structure theory
Pask, J.E., Klein, B.M., Sterne, P.A., Fong, C.Y.
Published in Computer physics communications (15.03.2001)
Published in Computer physics communications (15.03.2001)
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Journal Article
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Unsleber, Jan P., Liu, Hongbin, Talirz, Leopold, Weymuth, Thomas, Mörchen, Maximilian, Grofe, Adam, Wecker, Dave, Stein, Christopher J., Panyala, Ajay, Peng, Bo, Kowalski, Karol, Troyer, Matthias, Reiher, Markus
Published in The Journal of chemical physics (28.02.2023)
Published in The Journal of chemical physics (28.02.2023)
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Journal Article
Seven useful questions in density functional theory
Crisostomo, Steven, Pederson, Ryan, Kozlowski, John, Kalita, Bhupalee, Cancio, Antonio C., Datchev, Kiril, Wasserman, Adam, Song, Suhwan, Burke, Kieron
Published in Letters in mathematical physics (09.04.2023)
Published in Letters in mathematical physics (09.04.2023)
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Journal Article
Using sulfur bridge oxidation to control electronic coupling and photochemistry in covalent anthracene dimers
Cruz, Chad D, Yuan, Jennifer, Climent, Clàudia, Tierce, Nathan T, Christensen, Peter R, Chronister, Eric L, Casanova, David, Wolf, Michael O, Bardeen, Christopher J
Published in Chemical science (Cambridge) (28.08.2019)
Published in Chemical science (Cambridge) (28.08.2019)
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Journal Article
A unified molecular‐wide and electron density based concept of chemical bonding
Cukrowski, Ignacy
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2022)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2022)
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Journal Article
Theoretical Investigation of Isomerization and Dissociation Reactions in the CF3CH2Cl ⇄ CF2ClCH2F System
Regina, Anitta, Paranjothy, Manikandan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.07.2025)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.07.2025)
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Journal Article
Short-Range Electron Correlation Stabilizes Noncavity Solvation of the Hydrated Electron
Glover, William J, Schwartz, Benjamin J
Published in Journal of chemical theory and computation (11.10.2016)
Published in Journal of chemical theory and computation (11.10.2016)
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Journal Article
Photophysics of the red-form Kaede chromophore
Addison, Kiri, Roy, Palas, Bressan, Giovanni, Skudaite, Karolina, Robb, Josh, Bulman Page, Philip C, Ashworth, Eleanor K, Bull, James N, Meech, Stephen R
Published in Chemical science (Cambridge) (05.04.2023)
Published in Chemical science (Cambridge) (05.04.2023)
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Journal Article
Classical Dynamics Simulations of Dissociation of Protonated Tryptophan in the Gas Phase
Krishnan, Yogeshwaran, Sharma, Nishant, Lourderaj, Upakarasamy, Paranjothy, Manikandan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.06.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.06.2017)
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Journal Article
Theoretical Investigation of Isomerization and Dissociation Reactions in the CF 3 CH 2 Cl ⇄ CF 2 ClCH 2 F System
Regina, Anitta, Paranjothy, Manikandan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.07.2025)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.07.2025)
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Journal Article