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Materials Chemistry

Working Paper

Computational workflows for novel materials: Case study for lanthanide manganese perovskites

Peter Kraus, Paolo Raiteri, Julian D. Gale

Version 1 posted 04 January 2023

185

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Biological and Medicinal Chemistry

Working Paper

X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates

Sahand Emamian, Kendra A. Ireland, Vatsal Purohit, Kirklin L. McWhorter, Olga Maximova, Winter Allen, Scott Jensen, Diego Casa, Yulia Pushkar, Katherine Davis

Version 2 posted 05 October 2022

301

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Theoretical and Computational Chemistry

Working Paper

Toward routine Kohn-Sham inversion using the "Lieb-response" approach

Tim Gould

Version 2 posted 27 January 2023

337

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Theoretical and Computational Chemistry

Working Paper

Data-driven design of porphyrin photocatalysts using deep transfer learning from quantum chemical databases

An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun-Fang Yang, Keke Wang, Yuan-Bin She

Version 1 posted 15 November 2022

198

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Materials Chemistry

Working Paper

Chloride ligands on DNA-stabilized silver nanoclusters

Anna Gonzalez-Rosell, Sami Malola, Rweetuparna Guha, Nery Arevalos, María Matus, Meghen Goulet, Esa Haapaniemi, Benjamin Katz, Tom Vosch, Jiro Kondo, Hannu Häkkinen, Stacy Copp

Version 1 posted 03 February 2023

315

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1

Citations

Theoretical and Computational Chemistry

Working Paper

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Justin Villard, Murat Kılıç, Ursula Rothlisberger

Version 1 posted 28 October 2022

153

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Theoretical and Computational Chemistry

Working Paper

Combining Generative Adversarial Network and First-Principles Based Microkinetics for Heterogeneous Catalyst Design

Atsushi Ishikawa

Version 1 posted 25 October 2021

317

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Inorganic Chemistry

Working Paper

Identifying the Marcus dimension of electron transfer from ab initio calculations

Adam Šrut, Benjamin J. Lear, Vera Krewald

Version 2 posted 05 December 2022

321

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Extrapolating DFT Towards the Complete Basis Set Limit: Lessons from the PBE Family of Functionals

Peter Kraus

Version 2 posted 28 May 2021

978

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Analytical Chemistry

Working Paper

Ambient catalyst free nitrogen fixation with water dimer radical cation

Xiaoping Zhang, Liping Huang, Jingling Li, Wenwen Yang, Konstantin Chingin, Roman Balabin, Jingjing Wang, Xinglei Zhang, Weifeng Zhu, Rui Su, Keke Huang, Shouhua Feng, Huanwen Chen

Version 3 posted 29 May 2023

349

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Refine Search

546 results in Density functional theory in Keywords: Density functional theory

Computational workflows for novel materials: Case study for lanthanide manganese perovskites

X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates

Toward routine Kohn-Sham inversion using the "Lieb-response" approach

Data-driven design of porphyrin photocatalysts using deep transfer learning from quantum chemical databases

Chloride ligands on DNA-stabilized silver nanoclusters

A surrogate based genetic algorithm method for efficient identification of low-energy peptide structures

Combining Generative Adversarial Network and First-Principles Based Microkinetics for Heterogeneous Catalyst Design

Identifying the Marcus dimension of electron transfer from ab initio calculations

Extrapolating DFT Towards the Complete Basis Set Limit: Lessons from the PBE Family of Functionals

Ambient catalyst free nitrogen fixation with water dimer radical cation

546 results in Keywords: Density functional theory