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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

1,671

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3

Citations

Inorganic Chemistry

Working Paper

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

699

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Biological and Medicinal Chemistry

Working Paper

Enzymatic Modification of N-Terminal Proline Residues Using Phenol Derivatives

Johnathan Maza, Daniel Bader, Lifeng Xiao, Alan Marmelstein, Daniel D. Brauer, Adel M. ElSohly, Matthew J. Smith, Matthew Francis

Version 1 posted 01 October 2018

604

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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

908

Downloads

1

Citations

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

1,009

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Catalysis

Working Paper

H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes

Joel D. Smith, George Durrant, Daniel Ess, Warren Piers

Version 1 posted 11 May 2020

595

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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

309

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Physical Chemistry

Working Paper

Direct 17O-Isotopic Labeling of Oxides Using Mechanochemistry

Chia-Hsin Chen, Emeline Gaillard, Frédéric Mentink-Vigier, Kuizhi Chen, Zhehong Gan, Philippe Gaveau, Bertrand Rebière, Romain Berthelot, Pierre Florian, Christian Bonhomme, Mark E. Smith, Thomas-Xavier Métro, Bruno Alonso, Danielle Laurencin

Version 1 posted 18 December 2019

499

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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

1,203

Downloads

Catalysis

Working Paper

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

Daniel Zell, Cian Kingston, Janis Jermaks, Sleight Smith, Natalie Seeger, Jana Wassmer, Lauren Sirois, Chong Han, Haiming Zhang, Matthew Sigman, Francis Gosselin

Version 1 posted 11 August 2021

855

Downloads

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30 results in Danielle Smith in Authors: Danielle Smith

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

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

Enzymatic Modification of N-Terminal Proline Residues Using Phenol Derivatives

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

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

H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes

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

Direct 17O-Isotopic Labeling of Oxides Using Mechanochemistry

Sharing Data from Molecular Simulations

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

30 results in Authors: Danielle Smith