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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

2,397

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Ernest Awoonor-Williams, William Isley, Stephen Dale, Erin Johnson, Haibo Yu, Axel Becke, Benoît Roux, Christopher Rowley

912

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1

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Inorganic Chemistry

Working Paper

Dispersion stabilizes metal-metal bonds in the 1,8-bis(silylamido)naphthalene ligand environment

Nicholas Roberts, Erin Johnson, Saurabh Chitnis

189

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Physical Chemistry

Working Paper

Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT

Alastair Price, R. Alex Mayo, Alberto Otero de la Roza, Erin Johnson

91

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Inorganic Chemistry

Working Paper

Hydrostibination of Alkynes: A Radical Mechanism

Josh MacMillan, Katherine Marczenko, Erin Johnson, Saurabh Chitnis

378

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Nanoscience

Working Paper

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Tu Nguyen Thien Phuc, Nazanin Rezajooei, Erin Johnson, Christopher Rowley

657

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Materials Science

Working Paper

Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules

Julia A. Schmidt, Joseph A. Weatherby, Isaac Sugden, Alejandro Santana-Bonilla, Francesco Salerno, Matthew Fuchter, Erin Johnson, Jenny Nelson, Kim Jelfs

922

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Organic Chemistry

Working Paper

Novel copolymers of vinyl acetate. 4. Halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

Benjamin Y. Killam, Rebecca J. Amend, Margaret A. Budz, Ashley B. Collins, Shannon M. Hinz, Amanda C. Johnson, Lesli N. Kibler, Sirena Z. Salem, British A. Scott, Irene Skukan, Erin K. Staunton, Katherine J. Sweeney, Andrew Strang, Rhiannon E. Tennant, Daniel Weber, Ayesha Z. Worsham, Gregory B Kharas

106

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Theoretical and Computational Chemistry

Working Paper

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

Evan T. Walters, Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

949

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Physical Chemistry

Working Paper

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

Alastair Price, Alberto Otero-de-la-Roza, Erin Johnson

138

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12 results in Erin Johnson in Authors: Erin Johnson

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Quantum Chemical Methods for Modeling Covalent Modification of Biological Thiols

Dispersion stabilizes metal-metal bonds in the 1,8-bis(silylamido)naphthalene ligand environment

Accurate and Efficient Polymorph Energy Ranking with XDM-corrected hybrid DFT

Hydrostibination of Alkynes: A Radical Mechanism

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Computational Screening of Organic Semiconductors: Exploring Side-Group Functionalisation and Assembly to Optimise Charge Transport in Chiral Molecules

Novel copolymers of vinyl acetate. 4. Halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

12 results in Authors: Erin Johnson