Peter Reinholdt

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 54

Top Topics

Molecular Dynamics Simulations

Arabidopsis Thaliana

Energy Transfer

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. B

The journal of physical chemistry. A

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P A Sauer
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. Journal of chemical theory and computation 20 (9) (2024)
Sarai Dery Folkestad, Alexander C Paul, Regina Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Eirik F Kjønstad
Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium. Journal of chemical theory and computation 20 (10) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation 20 (9) (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B 128 (22) (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation (2024)
Sarai Dery Folkestad, Alexander C Paul, Regina Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Eirik F Kjønstad
Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium. Journal of chemical theory and computation 20 (10) (2024)
Phillip W K Jensen, Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Sonia Coriani, Jacob Kongsted, Stephan P A Sauer
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing. Journal of chemical theory and computation (2024)
Sarai Dery Folkestad, Alexander C Paul, Regina Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Eirik F Kjønstad
Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium. Journal of chemical theory and computation (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation 20 (9) (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation (2024)
Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
Color Tuning in Bovine Rhodopsin through Polarizable Embedding. The journal of physical chemistry. B 128 (12) (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Sarai Dery Folkestad, Alexander C Paul, Regina Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Eirik F Kjønstad
Quantum Mechanical Versus Polarizable Embedding Schemes: A Study of the Xray Absorption Spectra of Aqueous Ammonia and Ammonium. Journal of chemical theory and computation 20 (10) (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B 128 (22) (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B (2024)
Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
Color Tuning in Bovine Rhodopsin through Polarizable Embedding. The journal of physical chemistry. B 128 (12) (2024)
Anders Frederiksen, Luca Gerhards, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1. The journal of physical chemistry. B 128 (26) (2024)
Duccio Di Prima, Peter Reinholdt, Jacob Kongsted
Color Tuning in Bovine Rhodopsin through Polarizable Embedding. The journal of physical chemistry. B (2024)
Sarai Dery Folkestad, Alexander C Paul, Regina Matveeva, Peter Reinholdt, Sonia Coriani, Michael Odelius, Eirik F Kjønstad
Quantum Mechanical Versus Molecular Mechanical Embedding Schemes: A Study of the X-ray Absorption Spectra of Aqueous Ammonia and Ammonium. Journal of chemical theory and computation (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation 20 (9) (2024)
Dániel Nagy, Peter Reinholdt, Phillip W K Jensen, Erik Rosendahl Kjellgren, Karl Michael Ziems, Aaron Fitzpatrick, Stefan Knecht, Jacob Kongsted, Sonia Coriani, Stephan P A Sauer
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators. The journal of physical chemistry. A 128 (30) (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B 128 (22) (2024)
Katarina Kretschmer, Anders Frederiksen, Peter Reinholdt, Jacob Kongsted, Ilia A Solov'yov
Understanding the Red Shift in the Absorption Spectrum of the FAD Cofactor in ClCry4 Protein. The journal of physical chemistry. B (2024)
Willem Van den Heuvel, Peter Reinholdt, Jacob Kongsted
Embedding Beyond Electrostatics: The Extended Polarizable Density Embedding Model. The journal of physical chemistry. B (2023)
Ernst Dennis Larsson, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model. The journal of physical chemistry. B (2023)
Marina Jansen, Peter Reinholdt, Erik Donovan Hedegård, Carolin König
Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra. The journal of physical chemistry. A (2023)
Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Nuclear Magnetic Shielding Constants with the Polarizable Density Embedding Model. Journal of chemical theory and computation (2022)
Laust Moesgaard, Peter Reinholdt, Carsten Uhd Nielsen, Jacob Kongsted
Mechanism behind Polysorbates' Inhibitory Effect on P-Glycoprotein. Molecular pharmaceutics 19 (7) (2022)
Willem Van den Heuvel, Peter Reinholdt, Hans Jørgen Aa Jensen, Jacob Kongsted
Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para -nitrophenolate in Water. Journal of chemical theory and computation 18 (10) (2022)
Peter Reinholdt, Marta L Vidal, Jacob Kongsted, Marcella Iannuzzi, Sonia Coriani, Michael Odelius
Nitrogen K-Edge X-ray Absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods. The journal of physical chemistry letters 12 (36) (2021)
Peter Reinholdt, Jacob Kongsted, Filippo Lipparini
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding. Journal of chemical theory and computation 18 (1) (2021)
Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees. Journal of chemical theory and computation 17 (6) (2021)
Peter Reinholdt, Lütje E Joensen, Daniel Petersen, Maria Szomek, Anna Mularski, Adam Cohen Simonsen, Jacob Kongsted, Daniel Wüstner
Photophysical and Structural Characterization of Intrinsically Fluorescent Sterol Aggregates. The journal of physical chemistry. B 125 (22) (2021)
Mick Hornum, Mads W Mulberg, Maria Szomek, Peter Reinholdt, Jonathan R Brewer, Daniel Wüstner, Jacob Kongsted, Poul Nielsen
Substituted 9-Diethylaminobenzo[a]phenoxazin-5-ones (Nile Red Analogues): Synthesis and Photophysical Properties. The Journal of organic chemistry 86 (2) (2020)
Alireza Marefat Khah, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Jacob Kongsted, Christof Hättig
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials. Journal of chemical theory and computation 16 (3) (2020)
Alireza Marefat Khah, Peter Reinholdt, Patrick Nuernberger, Jacob Kongsted, Christof Hättig
Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation. Journal of chemical theory and computation 16 (8) (2020)
Laust Moesgaard, Peter Reinholdt, Daniel Wüstner, Jacob Kongsted
Modeling the Sterol-Binding Domain of Aster-A Provides Insight into Its Multiligand Specificity. Journal of chemical information and modeling 60 (4) (2020)
Laust Moesgaard, Daniel Petersen, Maria Szomek, Peter Reinholdt, Mikael B L Winkler, Kelly May Frain, Peter Müller, Bjørn Panyella Pedersen, Jacob Kongsted, Daniel Wüstner
Mechanistic Insight into Lipid Binding to Yeast Niemann Pick Type C2 Protein. Biochemistry 59 (45) (2020)
Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen
Polarizable Density Embedding for Large Biomolecular Systems. Journal of chemical theory and computation 16 (10) (2020)
Christoffer V Heidtmann, Faidra Voukia, Louise N Hansen, Stine H Sørensen, Brian Urlund, Salli Nielsen, Mona Pedersen, Noor Kelawi, Brian N Andersen, Maria Pedersen, Peter Reinholdt, Jacob Kongsted, Carsten Uhd Nielsen, Janne K Klitgaard, Poul Nielsen
Discovery of a Potent Adenine-Benzyltriazolo-Pleuromutilin Conjugate with Pronounced Antibacterial Activity against MRSA. Journal of medicinal chemistry 63 (24) (2020)
Peter Reinholdt, Erik Rosendahl Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen
Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments. Journal of chemical theory and computation 16 (2) (2020)
Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Rosendahl Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik Donovan Hedegård, Roberto Di Remigio, Nanna Holmgaard List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P A Sauer, Kurt V Mikkelsen, Jacob Kongsted, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aagaard Jensen, Patrick Norman
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. The Journal of chemical physics 152 (21) (2020)
Cecilie Søderlund Kofod, Salvatore Prioli, Mick Hornum, Jacob Kongsted, Peter Reinholdt
Computational Characterization of Novel Malononitrile Variants of Laurdan with Improved Photophysical Properties for Sensing in Membranes. The journal of physical chemistry. B 124 (43) (2020)
Andrea Bonvicini, Peter Reinholdt, Vincent Tognetti, Laurent Joubert, Daniel Wüstner, Jacob Kongsted
Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study. Physical chemistry chemical physics : PCCP 21 (28) (2019)
Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
CPPE: An Open-Source C++ and Python Library for Polarizable Embedding. Journal of chemical theory and computation 15 (11) (2019)
Salvatore Prioli, Peter Reinholdt, Mick Hornum, Jacob Kongsted
Rational Design of Nile Red Analogs for Sensing in Membranes. The journal of physical chemistry. B 123 (49) (2019)
Peter Reinholdt, Signe Wind, Daniel Wüstner, Jacob Kongsted
Computational Characterization of a Cholesterol-Based Molecular Rotor in Lipid Membranes. The journal of physical chemistry. B 123 (34) (2019)
Maximilian Scheurer, Michael F Herbst, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems. Journal of chemical theory and computation 14 (9) (2018)
Peter Reinholdt, Morten Steen Nørby, Jacob Kongsted
Modeling of Magnetic Circular Dichroism and UV/Vis Absorption Spectra Using Fluctuating Charges or Polarizable Embedding within a Resonant-Convergent Response Theory Formalism. Journal of chemical theory and computation 14 (12) (2018)
Peter Reinholdt, Jacob Kongsted, Jógvan Magnus Haugaard Olsen
Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling. The journal of physical chemistry letters 8 (23) (2017)