Maximilian Scheurer

Most-cited papers

Recent developments in the PySCF program package.
Qi-Ming Sun, Xing Zhang, S. Banerjee, Peng Bao +45 more
2020Journal of Chemical Physics1,432 citations Open access
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E. Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee +216 more
2021Journal of Chemical Physics1,141 citations Open access
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Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Daniel G. A. Smith, L. A. Burns, Andrew C. Simmonett, R. Parrish +31 more
2020Journal of Chemical Physics977 citations Open access
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NAMD goes quantum: An integrative suite for QM/MM simulations
Marcelo C. R. Melo, R. Bernardi, T. Rudack, Maximilian Scheurer +9 more
2018Nature Methods166 citations Open access
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PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations.
Maximilian Scheurer, P. Rodenkirch, M. Siggel, R. Bernardi +3 more
2018Biophysical Journal128 citations Open access
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VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
Ž. Rinkevičius, Xin Li, O. Vahtras, Karan Ahmadzadeh +7 more
2019WIREs Computational Molecular Science64 citations Open access
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adcc: A versatile toolkit for rapid development of algebraic‐diagrammatic construction methods
M. Herbst, Maximilian Scheurer, T. Fransson, D. R. Rehn +1 more
2019WIREs Computational Molecular Science53 citations Open access
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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 +44 more
2021Journal of Chemical Physics41 citations Open access
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Accelerating Quantum Computations of Chemistry Through Regularized Compressed Double Factorization
O. Oumarou, Maximilian Scheurer, R. Parrish, E. Hohenstein +1 more
2022Quantum36 citations Open access
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CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.
Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen +2 more
2019Journal of Chemical Theory and Computation29 citations Open access
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Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems.
Maximilian Scheurer, M. Herbst, Peter Reinholdt, Jógvan Magnus Haugaard Olsen +2 more
2018Journal of Chemical Theory and Computation28 citations Open access
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Modeling Molecules under Pressure with Gaussian Potentials.
Maximilian Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon +1 more
2020Journal of Chemical Theory and Computation27 citations Open access
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KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer, A. Dreuw +1 more
2023Journal of Chemical Physics20 citations Open access
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Tailored and Externally Corrected Coupled Cluster with Quantum Inputs.
Maximilian Scheurer, G. Anselmetti, O. Oumarou, Christian Gogolin +1 more
2023Journal of Chemical Theory and Computation19 citations Open access
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Efficient quantum analytic nuclear gradients with double factorization.
E. Hohenstein, O. Oumarou, Rachael Al-Saadon, G. Anselmetti +3 more
2022Journal of Chemical Physics18 citations Open access
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Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions
D. R. Rehn, Ž. Rinkevičius, M. Herbst, Xin Li +7 more
2021WIREs Computational Molecular Science18 citations Open access
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Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees.
Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, A. Dreuw +1 more
2021Journal of Chemical Theory and Computation14 citations Open access
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Complex excited state polarizabilities in the ADC/ISR framework.
Maximilian Scheurer, T. Fransson, P. Norman, A. Dreuw +1 more
2020Journal of Chemical Physics11 citations Open access
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Rethinking Uncaging: A New Antiaromatic Photocage Driven by a Gain of Resonance Energy
Volker Hermanns, Maximilian Scheurer, N. F. Kersten, Chahinez Abdellaoui +3 more
2021Chemistry9 citations Open access
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Solving response expressions in the ADC/ISR framework.
Maximilian Scheurer, Antonia Papapostolou, T. Fransson, P. Norman +2 more
2023Journal of Chemical Physics8 citations Open access
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Molecular Mechanism of Flavin Photoprotection by Archaeal Dodecin: Photoinduced Electron Transfer and Mg2+-Promoted Proton Transfer.
Maximilian Scheurer, Daria Brisker-Klaiman, A. Dreuw
2017Journal of Physical Chemistry B8 citations Open access
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Selective Modification for Red‐Shifted Excitability: A Small Change in Structure, a Huge Change in Photochemistry
Yvonne Becker, S. Roth, Maximilian Scheurer, A. Jakob +5 more
2020Chemistry7 citations Open access
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responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework.
Antonia Papapostolou, Maximilian Scheurer, A. Dreuw, D. R. Rehn
2023Journal of Chemical Theory and Computation6 citations
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Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order.
D. Fedotov, Mikael Scott, Maximilian Scheurer, D. R. Rehn +2 more
2022Journal of Chemical Physics6 citations Open access
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Theoretical Aspects
Maximilian Scheurer
2020Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme6 citations
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A long-lived fluorenyl cation: efficiency booster for uncaging and photobase properties.
Chahinez Abdellaoui, Volker Hermanns, M. Reinfelds, Maximilian Scheurer +3 more
2022Physical Chemistry, Chemical Physics - PCCP4 citations
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Electronic Circular Dichroism Unravels Atropisomers of a Broadly Absorbing Fulgide Derivative
Volker Hermanns, Maximilian Scheurer, A. Dreuw, J. Wachtveitl +2 more
2022ChemPhotoChem2 citations Open access
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The rupture mechanism of rubredoxin is more complex than previously thought
Maximilian Scheurer, A. Dreuw, M. Head-Gordon, Tim Stauch
2020Chemical Science2 citations Open access
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Conclusions and Outlook
Maximilian Scheurer
2020Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme0 citations
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Combination of PE and ADC
Maximilian Scheurer
20200 citations
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maxscheurer/adc_excipol_data: Paper Submission
Maximilian Scheurer
20200 citations
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Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme: Investigating Photoexcitations in Large Biomolecular Systems
Maximilian Scheurer
20200 citations
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Computational Methodology
Maximilian Scheurer
2020Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme0 citations
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The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks
Maximilian Scheurer, A. Dreuw, M. Head-Gordon, Tim Stauch
20200 citations Open access
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Results and Discussion
Maximilian Scheurer
2020Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme0 citations
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Introduction
Maximilian Scheurer
2020Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme0 citations
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Implementation
Maximilian Scheurer
2020Polarizable Embedding for the Algebraic-Diagrammatic Construction Scheme0 citations
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