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Chemistry

Working Paper

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

Daniel Lambrecht, Eric Berquist

Version 1 posted 11 January 2018

617

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1

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Chemistry

Working Paper

Fine-tuning the Optoelectronic Properties of Borophene by Strain

Lyudmyla Adamska, Sahar Sharifzadeh

Version 1 posted 19 September 2017

879

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Chemistry

Working Paper

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

Josh D. B. Koenig, Zachary Dubrawski, Keerthan Rao, Janina Willkomm, Benjamin S. Gelfand, Chad Risko, Warren Piers, Gregory C. Welch

Version 1 posted 02 November 2020

469

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Chemistry

Working Paper

From Electricity to Fuels: Descriptors for C1 Selectivity in Electrochemical CO2 Reduction

Michael Tang, Hongjie Peng, Philomena Schlexer Lamoureux, Michal Bajdich, Frank Abild-Pedersen

Version 1 posted 31 December 2019

911

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Chemistry

Working Paper

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

Klaudia Szeler, Nicholas Williams, Alvan C. Hengge, Shina Caroline Lynn Kamerlin

Version 1 posted 20 February 2020

500

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Chemistry

Working Paper

First Principles Insights into Amorphous Mg2Sn Alloy Anode for Mg-ion Batteries

Majid Mortazavi, Edmund Soon, Nikhil V. Medhekar

Version 1 posted 08 June 2018

878

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Chemistry

Working Paper

Computational Investigation of Chalcogenide Spinel Conductors for All-Solid-State Mg Batteries

Julius Koettgen, Christopher Bartel, Gerbrand Ceder

Version 1 posted 13 December 2019

612

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Chemistry

Working Paper

Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

Martin Hutereau, Peter Banks, Ben Slater, J. Axel Zeitler, Andrew Bond, Michael Ruggiero

Version 1 posted 20 November 2019

502

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Chemistry

Working Paper

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

Matthew Witman, Sanliang Ling, Vitalie Stavila, Pavithra Wijeratne, Hiroyasu Furukawa, Mark Allendorf

Version 1 posted 27 August 2020

352

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Chemistry

Working Paper

An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

Asim Najibi, Marcos Casanova Paez, Lars Goerigk

Version 1 posted 23 March 2021

450

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515 results in density functional theory in Keywords: density functional theory

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

Fine-tuning the Optoelectronic Properties of Borophene by Strain

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

From Electricity to Fuels: Descriptors for C1 Selectivity in Electrochemical CO2 Reduction

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

First Principles Insights into Amorphous Mg2Sn Alloy Anode for Mg-ion Batteries

Computational Investigation of Chalcogenide Spinel Conductors for All-Solid-State Mg Batteries

Spatially Resolving Anharmonic Lattice Dynamics in Molecular Crystals With X-Ray Diffraction and Terahertz Spectroscopy

Design Principles for the Ultimate Gas Deliverable Capacity Material: Nonporous to Porous Deformations Without Volume Change

An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

515 results in Keywords: density functional theory