Samuel J. Stoneburner

Point Loma Nazarene University — United States

Chemistry · Physical Sciences

13h-index732citations20works0.02yr avg
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Research Topics

Metal-Organic Frameworks: Synthesis and Applications(7), Advanced Chemical Physics Studies(4), Magnetism in coordination complexes(4), Machine Learning in Materials Science(4), Catalytic Processes in Materials Science(3)

Publications20 total

Ethereal AI: Infrared Spectra of Polycyclic Aromatic Hydrocarbons with Machine Learning DFT Scaling Factors
ACS Omega·2025Open Access
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
Journal of Chemical Theory and Computation·2020· 68 citedOpen Access
Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange
The Journal of Physical Chemistry A·2020· 34 cited
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
2019· 11 citedOpen Access
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
2019· 2 citedOpen Access
Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
ACS Catalysis·2019· 123 cited
Active Space Methods In Electronic Structure theory and Applications To Gas Separations In Metal-Organic Frameworks
University of Minnesota Digital Conservancy (University of Minnesota)·2019Open Access
Metal–Organic Frameworks with Metal–Catecholates for O<sub>2</sub>/N<sub>2</sub>Separation
The Journal of Physical Chemistry C·2019· 42 citedOpen Access
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems
The Journal of Physical Chemistry C·2019· 27 cited
Metal–Organic Frameworks with Metal–Catecholates for O₂/N₂ Separation
The Journal of Physical Chemistry·2019· 2 cited
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems
2019
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
The Journal of Physical Chemistry C·2018· 19 citedOpen Access
MC-PDFT can calculate singlet–triplet splittings of organic diradicals
The Journal of Chemical Physics·2018· 49 cited
Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data
The Journal of Chemical Physics·2017· 37 citedOpen Access
Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation”
The Journal of Physical Chemistry C·2017· 1 cited
Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks
The Journal of Physical Chemistry C·2017· 38 citedOpen Access
Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation
The Journal of Physical Chemistry C·2017· 18 citedOpen Access
Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study
Journal of Chemical Theory and Computation·2015· 69 cited
Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4
2014· 14 cited
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N<sub>2</sub> and CH<sub>4</sub>
Journal of the American Chemical Society·2013· 178 citedOpen Access

Frequent Co-authors

Laura Gagliardi(18), Donald G. Truhlar(7), Christopher J. Cramer(5), WooSeok Jeong(5), Berend Smit(3), Konstantinos D. Vogiatzis(3), Ruye Li(3), Roland Lindh(3), Kyuho Lee(2), William C. Isley(2), Allison L. Dzubak(2), Pragya Verma(2), Li‐Chiang Lin(2), Joshua D. Howe(2), Eric D. Bloch(2), Douglas A. Reed(2), Matthew R. Hudson(2), Craig M. Brown(2), Jeffrey R. Long(2), Jeffrey B. Neaton(2)