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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferte, Julien Paquier, Barthelemy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Gregoire David, Jean-Paul Malrieu, Mickael Veril, Michel Caffarel, Pierre-Francois Loos, Emmanuel Giner, Anthony Scemama

Version 3 posted 24 April 2019

1,462

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Theoretical and Computational Chemistry

Working Paper

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

1,923

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Physical Chemistry

Working Paper

Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 3 posted 26 December 2023

338

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Biological and Medicinal Chemistry

Working Paper

First fluorescent acetylspermidine deacetylation assay for HDAC10 identifies selective inhibitors with cellular target engagement

Daniel Herp, Johannes Ridinger, Dina Robaa, Stephen A. Shinsky, Karin Schmidtkunz, Talha Z. Yesiloglu, Theresa Bayer, Raphael R. Steimbach, Corey J. Herbst-Gervasoni, Annika Merz, Christophe Romier, Peter Sehr, Nikolas Gunkel, Aubry K. Miller, David W. Christianson, Ina Oehme, Wolfgang Sippl, Manfred Jung

Version 4 posted 30 March 2022

1,324

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Organometallic Chemistry

Working Paper

A Bis-Monophospholyl Dysprosium Cation Showing Magnetic Hysteresis at 48 Kelvin

Peter Evans, Daniel Reta, George F. S. Whitehead, Nicholas Chilton, David Mills

Version 1 posted 29 October 2019

725

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Biological and Medicinal Chemistry

Working Paper

A Direct-to-Biology High-Throughput Chemistry Approach to Reactive Fragment Screening

Ross P. Thomas, Rachel E. Heap, Francesca Zappacosta, Emma K. Grant, Peter Pogany, Stephen Besley, David J. Fallon, Michael M. Hann, David House, Nicholas C. O. Tomkinson, Jacob T. Bush

Version 1 posted 24 March 2021

752

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Biological and Medicinal Chemistry

Working Paper

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 1 posted 02 July 2019

663

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Biological and Medicinal Chemistry

Working Paper

Drug Derived Fluorescent Probes for the Specific Visualization of Cannabinoid Type 2 Receptor - A Toolbox Approach

Gazzi, Thais, Benjamin Brennecke, Kenneth Atz, Claudia Korn, David Sykes, Roman C. Sarott, Matthias V. Westphal, Patrick Pfaff, Marie Weise, Yelena Mostinski, Bradley L. Hoare, Tamara Miljuš, Maira Mexi, Wolfgang Guba, André Anker, Arne C. Rufer, Eric A. Kusznir, Sylwia Huber, Catarina Raposo, Elisabeth A. Zirwes, Anja Osterwald, Anto Pavlovic, Svenja Moes, Jennifer Beck, Irene Benito-Cuesta, Teresa Grande, Faye Drawnel, Gabriella Widmer, Daniela Holzer, Tom van der Wel, Harpreet Mandhair, Yurii Saroz, Natasha Grimsey, Michael Honer, Jürgen Fingerle, Klaus Gawrisch, Julian Romero, Cecilia J. Hillard, Peter J. McCormick, Zoltan V. Varga, Mario van der Stelt, Pal Pacher, Jürg Gertsch, Christoph Ullmer, Sergio Oddi, Mauro Maccarrone, Dmitry B. Veprintsev, Erick M. Carreira, Uwe Grether, Marc Nazare

Version 1 posted 22 November 2019

800

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Chemical targeting of voltage sensitive dyes to specific cells and molecules in the brain

Tomas Fiala, Jihang Wang, Matthew Dunn, Peter Šebej, Se Joon Choi, Ekeoma Nwadibia, Eva Fialova, Diana M. Martinez, Claire E. Cheetham, Keri J. Fogle, Michael J. Palladino, Zachary Freyberg, David Sulzer, Dalibor Sames

Version 2 posted 22 January 2020

1,412

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Chemical Engineering and Industrial Chemistry

Working Paper

Advanced Real-Time Process Analytics for Multistep Synthesis in Continuous Flow

Peter Sagmeister, René Lebl, Ismael Castillo, Jakob Rehrl, Martin Horn, Julia Kruisz, Martin Sipek, Stephan Sacher, David Cantillo, Jason Williams, C. Oliver Kappe

Version 2 posted 03 December 2020

910

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79 results in David Peters in Authors: David Peters

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects

First fluorescent acetylspermidine deacetylation assay for HDAC10 identifies selective inhibitors with cellular target engagement

A Bis-Monophospholyl Dysprosium Cation Showing Magnetic Hysteresis at 48 Kelvin

A Direct-to-Biology High-Throughput Chemistry Approach to Reactive Fragment Screening

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

Drug Derived Fluorescent Probes for the Specific Visualization of Cannabinoid Type 2 Receptor - A Toolbox Approach

Chemical targeting of voltage sensitive dyes to specific cells and molecules in the brain

Advanced Real-Time Process Analytics for Multistep Synthesis in Continuous Flow

79 results in Authors: David Peters