Search

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,302

Downloads

Materials Science

Working Paper

Cucurbit[8]uril-Derived Graphene Hydrogels

Vijay. Rana, Anthony Tabet, Julian A. Vigil, Christopher J. Balzer, John Finlay, Clement Hallou, David H. Rowitch, Harry Bulstrode, Oren Scherman

Version 1 posted 20 August 2019

485

Downloads

Theoretical and Computational Chemistry

Working Paper

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Timothy Duignan, Gregory K. Schenter, John Fulton, Thomas huthwelker, mahalingam balasubramanian, Mirza Galib, Marcel D. Baer, Jan Wilhelm, Jürg Hutter, Mauro Del Ben, Xiu Song Zhao, Christopher J. Mundy

Version 2 posted 08 November 2019

1,840

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4

Audrey Reeves, Angel Gonzalez-Valero, Patrick Moon, Edward Miller, Katia Coulonval, Steven Crossley, Xiao Xie, Dan He, Patricia Musacchio, Alec Christian, Jeffrey McKenna, Richard Lewis, Eric Fang, Dustin Dovala, Yipin Lu, Lynn McGregor, Markus Schirle, John Tallarico, Pierre Roger, F. Dean Toste, Christopher Chang

Version 1 posted 20 April 2022

1,019

Downloads

Theoretical and Computational Chemistry

Working Paper

Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

Yeonjoon Kim, Jaeyoung Cho, Hojin Jung, Lydia E. Meyer, Gina M. Fioroni, Christopher D. Stubbs, Keunhong Jeong, Robert L. McCormick, Peter C. St. John, Seonah Kim

Version 2 posted 01 August 2024

358

Downloads

Catalysis

Working Paper

Universal promotion of heterogeneous olefin metathesis catalysts by controlling dynamic active site renewal

Terry Z. H. Gani, Zachariah J. Berkson, Ran Zhu, Jong Hun Kang, John R. Di Iorio, Ka Wing Chan, Daniel F. Consoli, Sohel K. Shaikh, Christophe Copéret, Yuriy Román-Leshkov

Version 1 posted 29 October 2021

628

Downloads

Physical Chemistry

Working Paper

The Competition between Hydrogen, Halogen, and Covalent Bonding in Atmospherically Relevant Ammonium Iodate Clusters

Nicoline Frederiks, Danika Heaney, John Kreinbihl, Christopher Johnson

Version 1 posted 07 October 2022

177

Downloads

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

1,431

Downloads

2

Citations

Inorganic Chemistry

Working Paper

The Evolution of Solvation Symmetry and Composition in Zn Halide Aqueous Solutions from Dilute to Extreme Concentrations

Gerald Seidler, Diwash Dhakal, Darren Driscoll, Niranjan Govind, Andrew Stack, Nikhil Rampal, Gregory Schenter, Christopher Mundy, Timothy Fister, John Fulton, Mahaling Balasubramanian

Version 1 posted 20 March 2023

275

Downloads

Catalysis

Working Paper

Deciphering Complexity in Pd–Catalyzed Cross-Couplings

George Clarke, Lyndsay Ledingham, James Firth, Christopher Horbaczewskyj, Richard Bourne, Joshua Bray, Poppy Martin, Rebecca Campbell, Alex Pagett, Duncan MacQuarrie, John Slattery, Jason Lynam, Adrian Whitwood, Jessica Milani, Sam Hart, Julie Wilson, Ian James Stewart Fairlamb

Version 2 posted 19 April 2023

713

Downloads

Refine Search

58 results in Christopher John in Authors: Christopher John

Toward Learned Chemical Perception of Force Field Typing Rules

Cucurbit[8]uril-Derived Graphene Hydrogels

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4

Design Green Chemicals by Predicting Vaporization Properties Using Explainable Graph Attention Networks

Universal promotion of heterogeneous olefin metathesis catalysts by controlling dynamic active site renewal

The Competition between Hydrogen, Halogen, and Covalent Bonding in Atmospherically Relevant Ammonium Iodate Clusters

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

The Evolution of Solvation Symmetry and Composition in Zn Halide Aqueous Solutions from Dilute to Extreme Concentrations

Deciphering Complexity in Pd–Catalyzed Cross-Couplings

58 results in Authors: Christopher John