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Chemistry

Working Paper

Should We Think Positive or Negative About Dihydrobenzofuran Neolignans? an ESI-MS/MS Study

Herbert Dias, Eduardo Crevelin, Vinicius Palaretti, Ricardo Vessecchi, Antônio Eduardo Crotti

Version 1 posted 14 May 2020

367

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Chemistry

Working Paper

Tuning the Electron Storage Potential of a Charge-Photoaccumulating Ru(II) Complex by a DFT-Guided Approach

Nicholas Randell, Julia Rendon, Martine Demeunynck, Pierre-Alain Bayle, Serge Gambarelli, Vincent ARTERO, jean-marie mouesca, Murielle Chavarot-Kerlidou

Version 1 posted 20 May 2019

394

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Chemistry

Working Paper

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Matthias Stein, Sergey Melnikov

Version 1 posted 06 September 2018

777

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Chemistry

Working Paper

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

Hyuna Kwon, Anshuman Kumar, Mauro Del Ben, Bryan Wong

Version 1 posted 23 May 2023

125

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Chemistry

Working Paper

Good Vibrations: Calculating Excited State Frequencies Using Ground State Self-Consistent Field Models

Ali Abou Taka, Hector Corzo, Aurora Pribram-Jones, Hrant Hratchian

Version 2 posted 27 June 2022

286

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1

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Chemistry

Working Paper

A Single Site Mutation Can Induce a Functional Promiscuity in Homoserine Kinase

Ankita Tripathi, Kshatresh Dubey

Version 1 posted 22 March 2023

88

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Chemistry

Working Paper

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

Maria Alessandra Martini, Konstantin Bikbaev, Yunjie Pang, Christian Lorent, Charlotte Wiemann, Nina Breuer, Ingo Zebger, Serena DeBeer, Ingrid Span, Ragnar Bjornsson, James A. Birrell, Patricia Rodriguez Macia

Version 1 posted 09 November 2022

306

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Chemistry

Working Paper

The (Not So) Simple Prediction of Enantioselectivity - A Pipeline for High-Fidelity Computations

Rubén Laplaza, Jan-Grimo Sobez, Matthew Wodrich, Markus Reiher, Clémence Corminboeuf

Version 1 posted 29 March 2022

365

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1

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Chemistry

Working Paper

The Matter Simulation (R)evolution

Alan Aspuru-Guzik, Roland Lindh, Markus Reiher

Version 1 posted 21 November 2017

1,623

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Chemistry

Working Paper

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

Samuel Coles, Chanbum Park, Rohit Nikam, Matej Kanduč, Joachim Dzubiella, Benjamin Rotenberg

Version 1 posted 25 November 2019

569

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167 results in computational chemistry in Keywords: computational chemistry

Should We Think Positive or Negative About Dihydrobenzofuran Neolignans? an ESI-MS/MS Study

Tuning the Electron Storage Potential of a Charge-Photoaccumulating Ru(II) Complex by a DFT-Guided Approach

Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

Good Vibrations: Calculating Excited State Frequencies Using Ground State Self-Consistent Field Models

A Single Site Mutation Can Induce a Functional Promiscuity in Homoserine Kinase

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

The (Not So) Simple Prediction of Enantioselectivity - A Pipeline for High-Fidelity Computations

The Matter Simulation (R)evolution

Correlation Length in Concentrated Electrolytes: Insights from All-Atom Molecular Dynamics Simulations

167 results in Keywords: computational chemistry