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A platform for the development of highly red-shifted azobenzenes

Kyra Lützel, Henryk Laqua, Judit Katalin Szántó, Gökcen Savasci, Lars Allmendinger, Bilal Kicin, Vincent Ruf, Konstantin Karaghiosoff, Ahmed M. Ali, Christian Ochsenfeld, David B. Konrad

Version 1 posted 29 November 2024

294

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Theoretical and Computational Chemistry

Working Paper

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill

Version 1 posted 03 January 2018

1,892

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Graph transformer neural network for chemical reactivity prediction

David F. Nippa, Kenneth Atz, Alex T. Müller, Jens Wolfard, Clemens Isert, Martin Binder, Oliver Scheidegger, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 1 posted 16 May 2023

1,287

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Theoretical and Computational Chemistry

Working Paper

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 15 November 2022

2,661

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3

Citations

Organic Chemistry

Working Paper

Visible Light-Controlled Intracellular Synthesis of Supramolecular Peptide Nanostructures

Yong Ren, Zhixuan Zhou, Iain Harley, Özlem Aydin, Jiaqi Xing, Konrad Maxeiner, Ingo Lieberwirth, Katharina Landfester, David Y.W. Ng, Tanja Weil

Version 1 posted 04 September 2024

384

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Biological and Medicinal Chemistry

Working Paper

Photoswitchable Inhibitors of the Sarco(endo)plasmic Calcium Pump

Samuel Hjorth-Jensen, David Konrad, Esben Quistgaard, Line Hansen, Alexander Novak, Hang Chu, Michal Jurášek, Tomáš Zimmermann, Jacob Andersen, Phil Baran, Poul Nissen, Dirk Trauner

Version 1 posted 29 September 2023

961

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Organic Chemistry

Working Paper

Selective Reduction of Esters to Aldehydes Using Fiddler Crab-Type Boranes

Ádám Dudás, Ádám Gyömöre, Bence Balázs Mészáros, Stefánia Gondár, Renáta Adamik, Dániel Fegyverneki, Dávid Papp, Konrad Bernhard Otte, Sergio Ayala, János Daru, József Répási, Tibor Soós

Version 1 posted 02 September 2024

650

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Theoretical and Computational Chemistry

Working Paper

Simple User-Friendly Reaction Format

David F. Nippa, Alex T. Müller, Kenneth Atz, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider

Version 2 posted 07 May 2024

1,371

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3

Citations

Biological and Medicinal Chemistry

Working Paper

Assessing the activity of benzodioxol, phenol and aniline derivatives as radical trapping antioxidants that inhibit ferroptosis

Helene B. E. Schricker, Mohamed M. Mouzayek, Jonas Wanninger, Hala Zahran, Kyra Lützel, Anna V. Milton, Eikan Mishima, Toshitaka Nakamura, Bettina Proneth, Marcus Conrad, David B. Konrad

Version 1 posted 28 March 2024

483

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Theoretical and Computational Chemistry

Working Paper

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill

Version 1 posted 05 March 2020

1,786

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4

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Refine Search

14 results in David Konrad in Authors: David Konrad

A platform for the development of highly red-shifted azobenzenes

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Graph transformer neural network for chemical reactivity prediction

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

Visible Light-Controlled Intracellular Synthesis of Supramolecular Peptide Nanostructures

Photoswitchable Inhibitors of the Sarco(endo)plasmic Calcium Pump

Selective Reduction of Esters to Aldehydes Using Fiddler Crab-Type Boranes

Simple User-Friendly Reaction Format

Assessing the activity of benzodioxol, phenol and aniline derivatives as radical trapping antioxidants that inhibit ferroptosis

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

14 results in Authors: David Konrad