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Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill

Version 1 posted 03 January 2018

1,825

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1

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Organic Chemistry

Working Paper

Divergent Synthesis of Complex ent-Kauranes, ent-Atisanes and ent-Trachylobanes via a Hybrid Oxidative Approach

Xiao Zhang, Emma King-Smith, Liao-Bin Dong, Li-Cheng Yang, Jeffrey D. Rudolf, Ben Shen, Hans Renata

Version 2 posted 23 March 2020

2,077

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3

Citations

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

Optimized 13C-TrEnDi enhances the sensitivity of plasmenyl ether glycerophospholipids and demonstrates compatibility with other derivatization strategies

Samuel Shields, Carlos Canez, Christian Rosales, Joshua Roberts, Hillary Bourgaize, Peter Pallister, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 17 January 2024

111

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1

Citations

Analytical Chemistry

Working Paper

Improved LC-MS detection of opioids, amphetamines, and psychedelics using TrEnDi

Christian Rosales, Noah Lepinsky, Wondewossen Gebeyehu, Karl Wasslen, Benjamin Warnes, Jasmine Chihabi, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 18 September 2024

39

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Inorganic Chemistry

Working Paper

Electron Withdrawing meso-Substituents Turn-on Magneto-Optical Activity in Porphyrins

Emigdio Turner, Trong-Nhan Pham, Samuel Smith, Kaytlin Ward, Joel Rosenthal, Jeffrey Rack

Version 1 posted 14 September 2023

147

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Analytical Chemistry

Working Paper

An In Silico Database for Automated Feature Identification of High-Resolution Tandem Mass Spectrometry 13C Trimethylation Enhancement Using Diazomethane (13CTrEnDi)- Modified Lipid Data

Joshua Roberts, Christian Rosales, Karl Wasslen, Angela Radnoff, Elena Godbout, Jean-Simon Diallo, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 30 August 2023

122

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Analytical Chemistry

Working Paper

Trimethylation enhancement using diazomethane (TrEnDi) enables enhanced detection of glufosinate and 3-(methylphosphinico)propionic acid from complex canola samples

Christian Rosales, Krysten Sheedy, Karl Wasslen, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 30 August 2023

102

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Analytical Chemistry

Working Paper

Vendor-dependent mobile phase contaminants affect neutral lipid analysis in lipidomics protocols

Joshua Roberts, Angela Radnoff, Aleksandra Bushueva, Jocelyn Menard, Karl Wasslen, Meaghan Harley, Jeffrey Manthorpe, Jeffrey Smith

Version 1 posted 04 March 2024

178

Downloads

Biological and Medicinal Chemistry

Working Paper

Electrophile Scanning Reveals Reactivity Hotspots for the Design of Covalent Peptide Binders

Nathalie M. Grob, Clint Remarcik, Simon L. Rössler, Jeffrey Y. K. Wong, John C. K. Wang, Jason Tao, Corey L. Smith, Andrei Loas, Stephen L. Buchwald, Dan L. Eaton, Magdalena Preciado López, Bradley L. Pentelute

Version 1 posted 19 June 2023

1,176

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1

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17 results in Jeffrey Smith in Authors: Jeffrey Smith

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Divergent Synthesis of Complex ent-Kauranes, ent-Atisanes and ent-Trachylobanes via a Hybrid Oxidative Approach

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

Optimized 13C-TrEnDi enhances the sensitivity of plasmenyl ether glycerophospholipids and demonstrates compatibility with other derivatization strategies

Improved LC-MS detection of opioids, amphetamines, and psychedelics using TrEnDi

Electron Withdrawing meso-Substituents Turn-on Magneto-Optical Activity in Porphyrins

An In Silico Database for Automated Feature Identification of High-Resolution Tandem Mass Spectrometry 13C Trimethylation Enhancement Using Diazomethane (13CTrEnDi)- Modified Lipid Data

Trimethylation enhancement using diazomethane (TrEnDi) enables enhanced detection of glufosinate and 3-(methylphosphinico)propionic acid from complex canola samples

Vendor-dependent mobile phase contaminants affect neutral lipid analysis in lipidomics protocols

Electrophile Scanning Reveals Reactivity Hotspots for the Design of Covalent Peptide Binders

17 results in Authors: Jeffrey Smith