Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Emamian, Saeedreza, Lu, Tian, Kruse, Holger, Emamian, Hamidreza
Published in Journal of computational chemistry (15.12.2019)
Published in Journal of computational chemistry (15.12.2019)
Get full text
Journal Article
The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited
Grimme, Stefan, Kruse, Holger, Goerigk, Lars, Erker, Gerhard
Published in Angewandte Chemie (International ed.) (15.02.2010)
Published in Angewandte Chemie (International ed.) (15.02.2010)
Get full text
Journal Article
2,6-diaminopurine promotes repair of DNA lesions under prebiotic conditions
Szabla, Rafał, Zdrowowicz, Magdalena, Spisz, Paulina, Green, Nicholas J, Stadlbauer, Petr, Kruse, Holger, Šponer, Jiří, Rak, Janusz
Published in Nature communications (21.05.2021)
Published in Nature communications (21.05.2021)
Get full text
Journal Article
Identification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B
Vintonyak, Viktor V., Warburg, Karin, Kruse, Holger, Grimme, Stefan, Hübel, Katja, Rauh, Daniel, Waldmann, Herbert
Published in Angewandte Chemie (International ed.) (09.08.2010)
Published in Angewandte Chemie (International ed.) (09.08.2010)
Get full text
Journal Article
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Wang, Yaru, Kruse, Holger, Moriarty, Nigel W., Waller, Mark P., Afonine, Pavel V., Biczysko, Malgorzata
Published in Theoretical chemistry accounts (01.10.2023)
Published in Theoretical chemistry accounts (01.10.2023)
Get full text
Journal Article
Water-chromophore electron transfer determines the photochemistry of cytosine and cytidine
Szabla, Rafał, Kruse, Holger, Šponer, Jiří, Góra, Robert W
Published in Physical chemistry chemical physics : PCCP (21.07.2017)
Published in Physical chemistry chemical physics : PCCP (21.07.2017)
Get full text
Journal Article
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
Smith, Daniel G A, Lolinco, Annabelle T, Glick, Zachary L, Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A, Borca, Carlos H, Di Remigio, Roberto, Dotson, David L, Ehlert, Sebastian, Heide, Alexander G, Herbst, Michael F, Hermann, Jan, Hicks, Colton B, Horton, Joshua T, Hurtado, Adrian G, Kraus, Peter, Kruse, Holger, Lee, Sebastian J R, Misiewicz, Jonathon P, Naden, Levi N, Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B, Simmonett, Andrew C, Steinmetzer, Johannes, Wagner, Jeffrey R, Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D, Dreuw, Andreas, Kulik, Heather J, Liu, Fang, Martínez, Todd J, Matthews, Devin A, Schaefer, 3rd, Henry F, Šponer, Jiří, Turney, Justin M, Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A, Stanton, John F, Gordon, Mark S, Windus, Theresa L, Sherrill, C David, Burns, Lori A
Published in The Journal of chemical physics (28.11.2021)
Published in The Journal of chemical physics (28.11.2021)
Get more information
Journal Article
Investigating inclusion complexes using quantum chemical methods
Waller, Mark P, Kruse, Holger, Mück-Lichtenfeld, Christian, Grimme, Stefan
Published in Chemical Society reviews (01.01.2012)
Published in Chemical Society reviews (01.01.2012)
Get full text
Journal Article
Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking
Kruse, Holger, Šponer, Jiří
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.10.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.10.2019)
Get full text
Journal Article
Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics studyElectronic supplementary information (ESI) available: AMBER parameter file for the custom residue (zip), and figures showing the initial configuration, distance and RDF plots for the MG-LM and MG-LM4 in TIP3P 1 μs simulations and explicit τb values (pdf). See DOI: 10.1039/c8cp07492e
Get full text
Journal Article