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Nanoscience

Working Paper

Theoretical Studies of Silver Clusters

Jennifer Yukna, Lichang Wang

Version 1 posted 07 December 2022

120

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Materials Science

Working Paper

Ultrahigh-density superhard hexagonal BN and SiC with quartz topology from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 28 September 2023

83

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3

Citations

Earth, Space, and Environmental Chemistry

Working Paper

Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation

Elliot Rossomme, William Hart-Cooper, William Orts, Colleen McMahan, Martin Head-Gordon

Version 1 posted 21 November 2022

567

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1

Citations

Materials Chemistry

Working Paper

High-pressure phases of boron pnictides BX (X = As, Sb, Bi) with quartz topology from first principles

Vladimir L. Solozhenko, Samir F. Matar

Version 1 posted 12 February 2024

82

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2

Citations

Materials Science

Working Paper

Effect of Sterically Protective Groups on the Aromaticity of Fully Unsaturated Oligoquinanes

Junpeng Zhuang, Kyle Plunkett, Lichang Wang

Version 1 posted 17 July 2023

120

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Catalysis

Working Paper

DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt

Christian Mason, Lichang Wang

Version 1 posted 03 July 2023

103

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Theoretical and Computational Chemistry

Working Paper

Regioselective Direct C−H Bond (Hetero)arylation of Thiazoles Enabled by a Novel Iminopyridine-Based α‐Diimine Nickel(II) Complex Evaluated by DFT Studies.

Phillip Damien E. Arche, Shubham Chatterjee, Md Muktadir Talukder, Justin T. Miller, John Michael O. Cue, Chinthaka M. Udamulle Gedara, Richard Lord, Michael C. Biewer, G. Andrés Cisneros, Mihaela C. Stefan

Version 2 posted 22 May 2023

402

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Materials Chemistry

Working Paper

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

Archa Santhosh, ShinYoung Kang, Nathan Keilbart, Brandon C. Wood, Thomas Klassen, Paul Jerabek, Martin Dornheim

Version 1 posted 18 May 2023

138

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Inorganic Chemistry

Working Paper

Understanding Formation of the InPd3 Polymorphs: A DFT Study

NILANJAN ROY

Version 1 posted 20 March 2023

81

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Theoretical and Computational Chemistry

Working Paper

On the Choice of Coordinate Origin in Length Gauge Optical Rotation Calculations

Taylor Parsons, Ty Balduf, Marco Caricato

Version 1 posted 10 March 2023

79

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Refine Search

61 results in DFET, DFT, RPA, MP2 in Keywords: DFET, DFT, RPA, MP2

Theoretical Studies of Silver Clusters

Ultrahigh-density superhard hexagonal BN and SiC with quartz topology from crystal chemistry and first principles

Computational studies of rubber ozonation explain the effectiveness of 6PPD as an antidegradant and the mechanism of its quinone formation

High-pressure phases of boron pnictides BX (X = As, Sb, Bi) with quartz topology from first principles

Effect of Sterically Protective Groups on the Aromaticity of Fully Unsaturated Oligoquinanes

DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt

Regioselective Direct C−H Bond (Hetero)arylation of Thiazoles Enabled by a Novel Iminopyridine-Based α‐Diimine Nickel(II) Complex Evaluated by DFT Studies.

Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications

Understanding Formation of the InPd3 Polymorphs: A DFT Study

On the Choice of Coordinate Origin in Length Gauge Optical Rotation Calculations

61 results in Keywords: DFET, DFT, RPA, MP2