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Organic Chemistry

Working Paper

Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids

Masha Elkin, Anthony Scruse, Aneta Turlik, Timothy Newhouse

Version 2 posted 30 November 2018

776

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Theoretical and Computational Chemistry

Working Paper

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Sourabh Kumar, Tim Stauch

Version 1 posted 06 November 2020

412

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Inorganic Chemistry

Working Paper

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

Jiaxing Qu, Vladan Stevanovic, Elif Ertekin, Prashun Gorai

Version 1 posted 24 August 2020

395

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1

Citations

Inorganic Chemistry

Working Paper

Electronic Structure of Ytterbium(III) Solvates – A Combined Spectro-scopic and Theoretical Study

Nicolaj Kofod, Patrick Nawrocki, Carlos Platas-Iglesias, Thomas Just Sørensen

Version 2 posted 11 March 2021

731

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Inorganic Chemistry

Working Paper

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

Ashley Hastings, Debmalya Ray, WooSeok Jeong, Laura Gagliardi, Omar K. Farha, Amy Hixon

Version 1 posted 20 February 2020

454

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Physical Chemistry

Working Paper

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong

Version 1 posted 13 March 2020

781

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Physical Chemistry

Working Paper

Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra

Peter Banks, Zihui Song, Michael Ruggiero

Version 1 posted 24 January 2020

603

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Christina Schindler, Hannah Baumann, Andreas Blum, Dietrich Böse, Hans-Peter Buchstaller, Lars Burgdorf, Daniel Cappel, Eugene Chekler, Paul Czodrowski, Dieter Dorsch, Merveille Eguida, Bruce Follows, Thomas Fuchß, Ulrich Grädler, Jakub Gunera, Theresa Johnson, Catherine Jorand Lebrun, Srinivasa Karra, Markus Klein, Lisa Kötzner, Tim Knehans, Mireille Krier, Matthias Leiendecker, Birgitta Leuthner, Liwei Li, Igor Mochalkin, Djordje Musil, Constantin Neagu, Friedrich Rippmann, Kai Schiemann, Robert Schulz, Thomas Steinbrecher, Eva-Maria Tanzer, Andrea Unzue Lopez, Ariele Viacava Follis, Ansgar Wegener, Daniel Kuhn

Version 2 posted 27 January 2020

3,717

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 1 posted 12 August 2020

2,258

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Theoretical and Computational Chemistry

Working Paper

Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks

Aini Palizhati, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 08 July 2019

1,057

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Refine Search

185 results in computational chemistry in Keywords: computational chemistry

Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics

Electronic Structure of Ytterbium(III) Solvates – A Combined Spectro-scopic and Theoretical Study

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Assessing the Performance of Density Functional Theory Methods on the Prediction of Low-Frequency Vibrational Spectra

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

Navigating through the Maze of Homogeneous Catalyst Design with Machine Learning

Predicting Intermetallic Surface Energies with High-Throughput DFT and Convolutional Neural Networks

185 results in Keywords: computational chemistry