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Theoretical and Computational Chemistry

Review

Linnett is back: understanding chemical bonds through the lens of Born maxima

María Menéndez-Herrero, Evelio Francisco, Angel Martín Pendás

Version 1 posted 09 December 2024

69

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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

631

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1

Citations

Inorganic Chemistry

Working Paper

Metal and Ligand Effects on Coordinated Methane pKa. Direct Correlation with the Methane Activation Barrier

Amy Guan, Ivy Liang, Christopher Zhou, Thomas Cundari

Version 1 posted 19 May 2020

460

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Analytical Chemistry

Working Paper

Software for the Analysis and Interpretation of Native Mass Spectrometry Data

Timothy Allison, Perdita Barran, Justin Benesch, Sarah Cianferani, Matteo Degiacomi, Valerie Gabelica, Rita Grandori, Erik Marklund, Thomas Menneteau, Lukasz Migas, Argyris Politis, Michal Sharon, Frank Sobott, Konstantinos Thalassinos

Version 1 posted 24 December 2019

990

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1

Citations

Energy

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

425

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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

1,096

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

339

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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

854

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Biological and Medicinal Chemistry

Working Paper

Interactions of Peptide Coated Gold Nanoparticles with Spike Protein of the SARS-CoV-2: A Basis for Design of a Simple and Rapid Detection Tool

Nitu Verma, Yogesh Badhe, Rakesh Gupta, Auhin Maparu, Beena Rai

Version 1 posted 08 December 2020

670

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1

Citations

Earth, Space, and Environmental Chemistry

Working Paper

Decomposition Kinetics of Perfluorinated Sulfonic Acids

Muhammad Yasir Khan, SUI SO, Gabriel da Silva

Version 1 posted 24 June 2019

1,530

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Refine Search

198 results in Computational chemistry in Keywords: Computational chemistry

Linnett is back: understanding chemical bonds through the lens of Born maxima

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

Metal and Ligand Effects on Coordinated Methane pKa. Direct Correlation with the Methane Activation Barrier

Software for the Analysis and Interpretation of Native Mass Spectrometry Data

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

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

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

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

Interactions of Peptide Coated Gold Nanoparticles with Spike Protein of the SARS-CoV-2: A Basis for Design of a Simple and Rapid Detection Tool

Decomposition Kinetics of Perfluorinated Sulfonic Acids

198 results in Keywords: Computational chemistry