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63 results in Keywords: PIDA, DMP, Single electron oxidant, [2 2] cycloaddition, quasiclassical molecular dynamics, transition state, DFT, cyclobutane, styrene, frontier orbitals, HFIP

Theoretical and Computational Chemistry

Working Paper

Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Pallavi Sarkar, Shubhajit Das, Swapan K. Pati

Version 1 posted 28 June 2021

345

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Catalysis

Working Paper

Enabling Highly (R)-Enantioselective Epoxidation of Styrene by Engineering Unique Non-Natural P450 Peroxygenases

Panxia Zhao, Jie Chen, Nana Ma, Jingfei Chen, Xiangquan Qin, Chuanfei Liu, Fuquan Yao, Lishan Yao, Longyi Jin, Zhiqi Cong

Version 1 posted 02 November 2020

347

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Catalysis

Working Paper

A Photocatalytic Regioselective Hydroaminoalkylation of Aryl-Substituted Alkenes with Simple Amines

Natalia Larionova, Jun Miyatake Ondozabal, Emily G. Smith, Xacobe Cambeiro

Version 1 posted 02 April 2021

948

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Materials Chemistry

Working Paper

Novel superhard tetragonal BCN from crystal chemistry and first principles

Samir F. Matar, Vladimir L. Solozhenko

Version 1 posted 11 May 2022

156

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Analytical Chemistry

Working Paper

DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

Chelsea Bridgmohan, Lichang Wang

Version 1 posted 21 April 2023

125

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Theoretical and Computational Chemistry

Working Paper

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

P. K. Ranjith, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 14 February 2022

194

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Organic Chemistry

Working Paper

Complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives: An experimental and DFT study

Andreas Wego, Achim Zielesny

Version 1 posted 10 April 2023

160

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Theoretical and Computational Chemistry

Working Paper

Spectroscopic characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

P. K. Ranjith, Angel Ignatious, C. Yohannan Panicker, B. Sureshkumar, Stevan Armakovic, Sanja. J. Armakovic, C. Van Alsenoy, P. L. ANTO

Version 1 posted 18 February 2022

232

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Energy

Working Paper

Electron Acceptability of Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons: Effect of One Electron

Pamela Ubaldo, Nathan Colley, Kyle Plunkett, Lichang Wang

Version 1 posted 17 November 2022

239

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Citations

Theoretical and Computational Chemistry

Working Paper

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo

Version 1 posted 11 January 2022

124

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Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Enabling Highly (R)-Enantioselective Epoxidation of Styrene by Engineering Unique Non-Natural P450 Peroxygenases

A Photocatalytic Regioselective Hydroaminoalkylation of Aryl-Substituted Alkenes with Simple Amines

Novel superhard tetragonal BCN from crystal chemistry and first principles

DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

Molecular structure, chemical reactivity and molecular docking studies of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-benzylpiperazine-1-yl)propyl]-4-azatricyclo[5.2.1.02,6] dec-8-ene-3, 5-dione

Complex formation of Cucurbit[6]uril with DABCO and DABCO derivatives: An experimental and DFT study

Spectroscopic characterization, docking studies and reactive properties by DFT calculations of halogen substituted 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide with MD simulations.

Electron Acceptability of Cyclopenta-Fused Polycyclic Aromatic Hydrocarbons: Effect of One Electron

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective