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Materials Chemistry

Working Paper

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan Kingsbury, Ayush Gupta, Christopher Bartel, Jason Munro, Shyam Dwaraknath, Matthew Horton, Kristin Persson

Version 2 posted 14 September 2021

1,603

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Analytical Chemistry

Working Paper

The Sea Spray Chemistry and Particle Evolution Study (SeaSCAPE): Overview and Experimental Methods

Jonathan Sauer, Kathryn Mayer, Christopher Lee, Michael Alves, Sarah Amiri, Cristina Bahaveolos, Emily Barnes, Daniel Crocker, Julie Dinasqauet, Lauren Garofalo, Chathuri Kaluarachchi, Duyen Dang, Delaney Kilgour, Liora Mael, Brock Mitts, Daniel Moon, Clare Morris, Alexia Moore, Chi-min Ni, Matthew Pendergraft, Daniel Petras, Rebecca Simpson, Stephanie Smith, Paul Tumminello, Joseph Walker, Paul Demott, Delphine Farmer, Allen Goldstein, Vicki Grassian, Jules Jaffe, Francesca Malfatti, Todd Martz, Jonathan Slade, Alexei Tivanski, Timothy Bertram, Christopher Cappa, Kimberly Prather

Version 1 posted 29 June 2021

905

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Theoretical and Computational Chemistry

Working Paper

Localized Active Space Pair-Density Functional Theory

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 20 January 2021

358

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Catalysis

Working Paper

Engineering Pt-Pt coordination environment to enhance the four-electron oxygen reduction reaction

Sushila Marlow, Matthew T. Darby, Ruoyu Xu, Liqun Kang, Hao Gu, Bolun Wang, Christopher S. Allen, Hiroyuki Asakura, Michail Stamatakis, Feng Ryan Wang

Version 1 posted 11 September 2023

179

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Physical Chemistry

Working Paper

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme Day, Jonathan Steed

Version 1 posted 25 June 2020

413

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Biological and Medicinal Chemistry

Working Paper

Preparation and Application of an Inexpensive α-Formylglycine Building Block Compatible with Fmoc Solid-Phase Peptide Synthesis

Nicholas Yates, Matthew Warnes, Reuben Breetveld, Christopher Spicer, Nathalie Signoret, Martin Fascione

Version 1 posted 30 November 2022

205

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Inorganic Chemistry

Working Paper

Unique Spin Crossover Pathways Differentiated by Scan Rate in a New Dinuclear Fe(II) Triple Helicate: Mechanistic Deductions Enabled by Synchrotron Radiation Studies

Matthew J. Wallis, Alexander R. Craze, Hikaru Zenno, Ryuya Tokunaga, Takahiro Taira, Hyunsung Min, Mohan M. Bhadbhade, Saroj Kumar Bhattacharyya, Ruoming Tian, Anne M. Rich, Shinya Hayami, Jack K. Clegg, Christopher E. Marjo, Leonard F. Lindoy, Feng Li

Version 2 posted 02 November 2022

295

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,365

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Inorganic Chemistry

Working Paper

Spin Crossover Induced by Changing the Identity of the Secondary Metal Ion from PdII to NiII in a Face-Centered FeII8MII6 Cubic Cage

Hyunsung Min, Alexander R. Craze, Matthew J. Wallis, Ryuya Tokunaga, Takahiro Taira, Yutaka Hirai, Mohan M. Bhadbhade, Daniel J. Fanna, Christopher E. Marjo, Shinya Hayami, Leonard F. Lindoy, Feng Li

Version 2 posted 01 November 2022

340

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Theoretical and Computational Chemistry

Working Paper

Reinforcement Learning in Crystal Structure Prediction

Elena Zamaraeva, Christopher M. Collins, Dmytro Antypov, Vladimir V. Gusev, Rahul Savani, Matthew S. Dyer, George R. Darling, Igor Potapov, Matthew J. Rosseinsky, Paul G. Spirakis

Version 1 posted 21 March 2023

532

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Refine Search

46 results in Christopher Matthews in Authors: Christopher Matthews

Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

The Sea Spray Chemistry and Particle Evolution Study (SeaSCAPE): Overview and Experimental Methods

Localized Active Space Pair-Density Functional Theory

Engineering Pt-Pt coordination environment to enhance the four-electron oxygen reduction reaction

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Preparation and Application of an Inexpensive α-Formylglycine Building Block Compatible with Fmoc Solid-Phase Peptide Synthesis

Unique Spin Crossover Pathways Differentiated by Scan Rate in a New Dinuclear Fe(II) Triple Helicate: Mechanistic Deductions Enabled by Synchrotron Radiation Studies

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Spin Crossover Induced by Changing the Identity of the Secondary Metal Ion from PdII to NiII in a Face-Centered FeII8MII6 Cubic Cage

Reinforcement Learning in Crystal Structure Prediction

46 results in Authors: Christopher Matthews