Author

Mathew David Halls

Observed names: Halls, M. D., Halls, M.D., Halls, Mathew, Halls, Mathew D., Halls, Mathew D., M D Halls, M. D. Halls, M. Halls, M.D Halls, Mat D. Halls, Mat Halls, Mathew D. Halls, Mathew D Halls, Mathew D. Halls, Mathew Halls, Matthew D. Halls

Institution: Schrodinger (United States)

Observed institutions: Rutgers, The State University of New Jersey, Argonne National Laboratory, Harvard University, The University of Texas at Dallas, University of Pittsburgh, Wayne State University, Vanderbilt University, Schrodinger (United States), Sandia National Laboratories, Zyvex (United States), Indiana University Bloomington, Materials Design (France), Korea Research Institute of Chemical Technology, BIOVIA, Indiana University, University of Windsor, Eindhoven University of Technology, The University of Texas at Austin

ORCID: 0000-0001-8989-8934

Observed ORCID: 0000-0001-8989-8934

OpenAlex ID: A5000577448

Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences

2013 · Art D. Bochevarov, Edward Harder, et al. · International Journal of Quantum Chemistry · 1,798

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Noncovalent Engineering of Carbon Nanotube Surfaces by Rigid, Functional Conjugated Polymers

2002 · Jian Chen, Haiying Liu, et al. · Journal of the American Chemical Society · 779

Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set

2001 · Mathew D. Halls, Julia Velkovski, et al. · Theoretical Chemistry Accounts · 460

Water Alignment and Proton Conduction inside Carbon Nanotubes

2003 · David J. Mann, Mathew D. Halls · Physical Review Letters · 260

Molecular Orbital Study of the First Excited State of the OLED Material Tris(8-hydroxyquinoline)aluminum(III)

2001 · Mathew D. Halls, H. Bernhard Schlegel · Chemistry of Materials · 233

Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

1998 · Mathew D. Halls, H. Bernhard Schlegel · The Journal of Chemical Physics · 174

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions

2017 · Leif D. Jacobson, Art D. Bochevarov, et al. · Journal of Chemical Theory and Computation · 173

Comparison study of the prediction of Raman intensities using electronic structure methods

1999 · Mathew D. Halls, H. Bernhard Schlegel · The Journal of Chemical Physics · 145

Chemistry Inside Carbon Nanotubes: the Menshutkin SN2 Reaction

2002 · Mathew D. Halls, H. Bernhard Schlegel · The Journal of Physical Chemistry B · 141

Chemical Properties of Oxidized Silicon Carbide Surfaces upon Etching in Hydrofluoric Acid

2009 · Sarit Dhar, Oliver Seitz, et al. · Journal of the American Chemical Society · 135

High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

2020 · Mohammad Atif Faiz Afzal, Andrea R. Browning, et al. · ACS Applied Polymer Materials · 124

High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives

2009 · Mathew D. Halls, Ken Tasaki · Journal of Power Sources · 111

High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations

2022 · Steven Dajnowicz, Garvit Agarwal, et al. · The Journal of Physical Chemistry B · 91

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In Situ Infrared Characterization during Atomic Layer Deposition of Lanthanum Oxide

2008 · Jinhee Kwon, Min Dai, et al. · The Journal of Physical Chemistry C · 89

Surface-Enhanced Raman Spectra of Phthalimide. Interpretation of the SERS Spectra of the Surface Complex Formed on Silver Islands and Colloids

2000 · R. F. Aroca, R. E. Clavijo, et al. · The Journal of Physical Chemistry A · 84

Advancing material property prediction: using physics-informed machine learning models for viscosity

2024 · Alex K. Chew, Matthew Sender, et al. · Journal of Cheminformatics · 83

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Surface and Interface Processes during Atomic Layer Deposition of Copper on Silicon Oxide

2010 · Min Dai, Jinhee Kwon, et al. · Langmuir · 82

Chlorination of hydrogen-terminated silicon (111) surfaces

2005 · Sandrine Rivillon, Yves J. Chabal, et al. · Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · 77

Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis

2006 · John E. Knox, Mathew D. Halls, et al. · Physical Chemistry Chemical Physics · 73

Vibrational spectra and structure of tris(8-hydro×yquinoline)aluminum(III)

1998 · Mathew D. Halls, Ricardo Aroca · Canadian Journal of Chemistry · 65

Substrate Selectivity of (tBu-Allyl)Co(CO)3during Thermal Atomic Layer Deposition of Cobalt

2012 · Jinhee Kwon, Mark Saly, et al. · Chemistry of Materials · 64

Atomic Layer Deposition Growth Reactions of Al2O3 on Si(100)-2×1

2004 · Mathew D. Halls, Krishnan Raghavachari · The Journal of Physical Chemistry B · 64

Structure and infrared (IR) assignments for the OLED material: N,N′-diphenyl-N,N′-bis(1-naphthyl)-1,1′-biphenyl-4,4″-diamine (NPB)

2001 · Mathew D. Halls, Carl P. Tripp, et al. · Physical Chemistry Chemical Physics · 64

Chemical Modification Mechanisms in Hybrid Hafnium Oxo-methacrylate Nanocluster Photoresists for Extreme Ultraviolet Patterning

2018 · Eric C. Mattson, Yasiel Cabrera, et al. · Chemistry of Materials · 63

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Quantum chemical package Jaguar: A survey of recent developments and unique features

2024 · Yixiang Cao, Ty Balduf, et al. · The Journal of Chemical Physics · 62

Works count: 162

Citation count: 7,046

H-index: 37

I10-index: 78