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Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-Y (LNMO): In-Situ Neutron Diffraction and Performance in Li-Ion Full Cells

Burak Aktekin, William Brant, Mario Valvo, Fernanda Lodi Marzano, Ronald Smith, Magnus Sørby, Wolfgang Zipprich, Daniel Brandell, Kristina Edström

Version 1 posted 15 October 2018

730

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Theoretical and Computational Chemistry

Working Paper

The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data

Daniel Smith, Doaa Altarawy, Lori Burns, Matthew Welborn, Levi N. Naden, Logan Ward, Sam Ellis, Thomas Crawford

Version 1 posted 05 March 2020

1,285

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Biological and Medicinal Chemistry

Working Paper

A Glycan FRET Assay for Detection and Characterization of Catalytic Antibodies to the Cryptococcus neoformans Capsule

Conor Crawford, Maggie P. Wear, Daniel F. Q. Smith, Clotilde d'Errico, Scott McConnell, Arturo Casadevall, Stefan Oscarson

Version 3 posted 22 December 2020

1,075

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Theoretical and Computational Chemistry

Working Paper

Sharing Data from Molecular Simulations

Mark J. Abraham, Rossen Apostolov, Jonathan Barnoud, Paul Bauer, Christian Blau, Alexandre M.J.J. Bonvin, matthieu chavent, John Chodera, Karmen Condic-Jurkic, Lucie Delemotte, Helmut Grubmüller, Rebecca J. Howard, E joseph jordan, Erik Lindahl, Samuli Ollila, Jana Selent, Daniel Smith, Phillip J. Stansfeld, Johanna Tiemann, Mikael Trellet, Christopher Woods, Artem Zhmurov

Version 1 posted 09 September 2019

1,223

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Biological and Medicinal Chemistry

Working Paper

Covalent-Fragment Screening of Brd4 Identifies a Ligandable Site Orthogonal to the Acetyl-Lysine Binding Sites

Michael Olp, Daniel Sprague, Stefan Kathman, Ziyang Xu, Alexandar Statsyuk, Brian Smith

Version 1 posted 12 July 2019

1,021

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Theoretical and Computational Chemistry

Working Paper

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

Daniel Smith, Lori Burns, Andrew Simmonett, Robert Parrish, Matthew Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew James, Susi Lehtola, Jonathon Misiewicz, Maximilian Scheurer, Robert Shaw, Jeffrey Schriber, Yi Xie, Zachary Glick, Dominic Sirianni, Joseph O'Brien, Jonathan Waldrop, Ashutosh Kumar, Edward G. Hohenstein, Benjamin Pritchard, Bernard Brooks, Henry Schaefer, Alexander Sokolov, Konrad Patkowski, Eugene DePrince, Ugur Bozkaya, Rollin King, Francesco Evangelista, Justin Turney, Thomas Crawford, David Sherrill

Version 1 posted 05 March 2020

1,767

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4

Citations

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

940

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1

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Organometallic Chemistry

Working Paper

Bimetallic Cooperativity with a 2-Phosphinoimidazole-Derived Pd(II) Dimer Enables Naphthalene Synthesis via dimeric Pd(III) Catalysis

Chloe C. Ence, S. Hadi Nazari, Mariur Rodriguez Moreno, Manase F. Matu, Samantha G. Kulka, Erin E. Martinez, Kyle J. Gassaway, Gabriel A. Valdivia-Berroeta, Stacey J. Smith, Daniel Ess, David Michaelis

Version 1 posted 28 September 2020

475

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

1,944

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1

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Physical Chemistry

Working Paper

Labeling and Probing the Silica Surface Using Mechanochemistry and 17O NMR Spectroscopy

Chia-Hsin Chen, Frederic Mentink-Vigier, Julien Trébosc, Ieva Goldberga, Philippe Gaveau, Emilie Thomassot, Dinu Iuga, Mark E. Smith, Kuizhi Chen, Zhehong Gan, Nicolas Fabrègue, Thomas-Xavier Métro, Bruno Alonso, Danielle Laurencin

Version 1 posted 15 April 2021

348

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Refine Search

31 results in Daniel Smith in Authors: Daniel Smith

Cation Ordering and Oxygen Release in LiNi0.5-xMn1.5+xO4-Y (LNMO): In-Situ Neutron Diffraction and Performance in Li-Ion Full Cells

The MolSSI QCArchive Project: An Open-Source Platform to Compute, Organize, and Share Quantum Chemistry Data

A Glycan FRET Assay for Detection and Characterization of Catalytic Antibodies to the Cryptococcus neoformans Capsule

Sharing Data from Molecular Simulations

Covalent-Fragment Screening of Brd4 Identifies a Ligandable Site Orthogonal to the Acetyl-Lysine Binding Sites

Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry

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

Bimetallic Cooperativity with a 2-Phosphinoimidazole-Derived Pd(II) Dimer Enables Naphthalene Synthesis via dimeric Pd(III) Catalysis

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Labeling and Probing the Silica Surface Using Mechanochemistry and 17O NMR Spectroscopy

31 results in Authors: Daniel Smith