Scheurer, Maximilian Dr.; M.Sc.Universität HeidelbergHeidelberg
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Publications in heiBIB 
- Remme, Roman: KineticNet : deep learning a transferable kinetic energy functional for orbital-free density functional theory / R. Remme, T. Kaczun, M. Scheurer, A. Dreuw and F.A. Hamprecht, 13 October 2023. - 14 S.
In: The journal of chemical physics, ISSN 1089-7690. 159(2023), 14, Artikel-ID 144113, Seite [1], 1-13
DOI: 10.1063/5.0158275
- Papapostolou, Antonia: Responsefun : fun with response functions in the algebraic diagrammatic construction framework / Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, and Dirk R. Rehn, September 7, 2023. - 17 S. : Illustrationen
In: Journal of chemical theory and computation, ISSN 1549-9626. 19(2023), 18, Seite 6375-6391
DOI: 10.1021/acs.jctc.3c00456
- Fedotov, Daniil A.: Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order / Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer, Dirk R. Rehn, Andreas Dreuw, and Sonia Coriani, 3 November 2022. - 14 S.
In: The journal of chemical physics, ISSN 1089-7690. 157(2022), 17, Artikel-ID 174109, Seite 1-14
DOI: 10.1063/5.0123030
- Abdellaoui, Chahinez: A long-lived fluorenyl cation : efficiency booster for uncaging and photobase properties / Chahinez Abdellaoui, Volker Hermanns, Matiss Reinfelds, Maximilian Scheurer, Andreas Dreuw, Alexande… , 7th February 2022. - 7 S.
In: Physical chemistry, chemical physics, ISSN 1463-9084. 24(2022), 9, Seite 5294-5300
DOI: 10.1039/D1CP05292F
- Rehn, Dirk R.: Gator : a Python-driven program for spectroscopy simulations using correlated wave functions / Dirk R. Rehn, Zilvinas Rinkevicius, Michael F. Herbst, Xin Li, Maximilian Scheurer, Manuel Brand, Ad… , 2021. - 12 S.
In: Wiley interdisciplinary reviews, ISSN 1759-0884. 11(2021), 6, Artikel-ID e1528, Seite 1-12
DOI: 10.1002/wcms.1528
- Scheurer, Maximilian: Quantum chemical methods for molecular properties in complex environments / vorgelegt von Maximilian Scheurer, M.Sc. ; Gutachter: Prof. Dr. Andreas Dreuw [und ein weiterer Guta… . -
Heidelberg, [2021?]. - XII, 237 Seiten : Illustrationen, Diagramme
- Smith, Daniel G. A.: Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine) : Automation and interoperability among computational chemistry programs / Daniel G.A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Ba… , 22 November 2021. - 23 S.
In: The journal of chemical physics, ISSN 1089-7690. 155(2021), 20, Artikel-ID 204801, Seite 1-23
DOI: 10.1063/5.0059356
- Scheurer, Maximilian: Quantum chemical methods for molecular properties in complex environments / vorgelegt von Maximilian Scheurer, M.Sc. ; Gutachter: Prof. Dr. Andreas Dreuw [und ein weiterer Guta… . -
Heidelberg, 2021. - 1 Online-Ressource (XII, 237 Seiten)
DOI: 10.11588/heidok.00030688
- Epifanovsky, Evgeny: Software for the frontiers of quantum chemistry : an overview of developments in the Q-Chem 5 package / Evgeny Epifanovsky, Adrian Dempwolff, Dirk R. Rehn, Maximilian Scheurer, Andreas Dreuw [und viele we… , 23 August 2021. - 60 S.
In: The journal of chemical physics, ISSN 1089-7690. 155(2021), 8, Artikel-ID 084801, Seite 1-60
DOI: 10.1063/5.0055522
- Scheurer, Maximilian: Efficient open-source implementations of linear-scaling polarizable embedding : use octrees to save the trees / Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongste… , 8 June 2021. - 10 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 6, Seite 3445-3454
DOI: 10.1021/acs.jctc.1c00225
- Scheurer, Maximilian: Modeling molecules under pressure with gaussian potentials / Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, and Tim Stauch, 2021. - 15 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 17(2021), 1, Seite 583-597
DOI: 10.1021/acs.jctc.0c01212
- Smith, Daniel G. A.: Psi4 1.4 : open-source software for high-throughput quantum chemistry / Daniel G.A. Smith, Lori A. Burns, Andrew C. Simmonett, Robert M. Parrish, Matthew C. Schieber, Raimo… , 13 May 2020. - 21 S.
In: The journal of chemical physics, ISSN 1089-7690. 152(2020), 18, Artikel-ID 184108, Seite 1-21
DOI: 10.1063/5.0006002
- Sun, Qiming: Recent developments in the PySCF program package / Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov… , 9 July 2020. - 21 S.
In: The journal of chemical physics, ISSN 1089-7690. 153(2020,2) Artikel-Nummer 024109, 21 Seiten
DOI: 10.1063/5.0006074
- Scheurer, Maximilian: Complex excited state polarizabilities in the ADC/ISR framework / Maximilian Scheurer, Thomas Fransson, Patrick Norman, Andreas Dreuw, and Dirk R. Rehn, 21 August 2020. - 12 S.
In: The journal of chemical physics, ISSN 1089-7690. 153(2020,7) Artikel-Nummer 074112, 12 Seiten
DOI: 10.1063/5.0012120
- Scheurer, Maximilian: The rupture mechanism of rubredoxin is more complex than previously thought / Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon and Tim Stauch, 21 June 2020. - 9 S.
In: Chemical science, ISSN 2041-6539. 11(2020), 23, Seite 6036-6044
DOI: 10.1039/D0SC02164D
- Scheurer, Maximilian: CPPE : an open-source C++ and Python library for Polarizable Embedding / Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andrea… , October 3, 2019. - 10 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 15(2019), 11, Seite 6154-6163
DOI: 10.1021/acs.jctc.9b00758
- Melo, Marcelo C. R.: NAMD goes quantum : an integrative suite for hybrid simulations / Marcelo C.R. Melo, Rafael C. Bernardi, Till Rudack, Maximilian Scheurer, Christoph Riplinger, James … , 26 March 2018. - 4 S.
In: Nature methods, ISSN 1548-7105. 15(2018), 5, Seite 351-354
DOI: 10.1038/nmeth.4638
- Scheurer, Maximilian: PyContact : rapid, customizable, and visual analysis of noncovalent interactions in MD simulations / Maximilian Scheurer, Peter Rodenkirch, Marc Siggel, Rafael C. Bernardi, Klaus Schulten, Emad Tajkhor… , 06 February 2018. - 7 S.
In: Biophysical journal, ISSN 1542-0086. 114(2018), 3, Seite 577-583
DOI: 10.1016/j.bpj.2017.12.003
- Scheurer, Maximilian: Polarizable embedding combined with the algebraic diagrammatic construction : tackling excited states in biomolecular systems / Maximilian Scheurer, Michael F. Herbst, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw… , August 7, 2018. - 14 S.
In: Journal of chemical theory and computation, ISSN 1549-9626. 14(2018), 9, Seite 4870-7883
DOI: 10.1021/acs.jctc.8b00576
- Scheurer, Maximilian: Molecular mechanism of flavin photoprotection by archaeal dodecin : photoinduced electron transfer and Mg2+-promoted proton transfer / Maximilian Scheurer, Daria Brisker-Klaiman, and Andreas Dreuw. - 10 S.
In: The journal of physical chemistry, ISSN 1520-5207. 121(2017), 46, S. 10457-10466
DOI: 10.1021/acs.jpcb.7b08597
