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Jason D. Goodpaster, Ph.D. - Publications

Affiliations: 
2014 Chemical Engineering California Institute of Technology, Pasadena, CA 
Area:
Theory and simulation of chemical, biochemical, and soft matter systems
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30/38 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Graham DS, Wen X, Chulhai DV, Goodpaster JD. Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities. The Journal of Chemical Physics. 156: 054112. PMID 35135248 DOI: 10.1063/5.0076493  0.779
2021 Prajapati A, Collins BA, Goodpaster JD, Singh MR. Fundamental insight into electrochemical oxidation of methane towards methanol on transition metal oxides. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33597304 DOI: 10.1073/pnas.2023233118  0.543
2020 See XY, Wen X, Wheeler TA, Klein CK, Goodpaster JD, Reiner BR, Tonks IA. Iterative Supervised Principal Component Analysis Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis. Acs Catalysis. 10: 13504-13517. PMID 34327040 DOI: 10.1021/acscatal.0c03939  0.564
2020 Beaumier EP, Ott AA, Wen X, Davis-Gilbert ZW, Wheeler TA, Topczewski JJ, Goodpaster JD, Tonks IA. Ti-catalyzed ring-opening oxidative amination of methylenecyclopropanes with diazenes. Chemical Science. 11: 7204-7209. PMID 34123005 DOI: 10.1039/d0sc01998d  0.59
2020 Brooks JL, Warkentin CL, Chulhai DV, Goodpaster JD, Frontiera RR. Plasmon-Mediated Intramolecular Methyl Migration with Nanoscale Spatial Control. Acs Nano. PMID 33296172 DOI: 10.1021/acsnano.0c07123  0.728
2020 Beaumier EP, Gordon CP, Harkins RP, McGreal ME, Wen X, Copéret C, Goodpaster JD, Tonks IA. Cp2Ti(κ2-tBuNCNtBu): a Complex With an Unusual κ2 Coordination Mode of a Heterocumulene Featuring a Free Carbene. Journal of the American Chemical Society. PMID 32240590 DOI: 10.1021/Jacs.0C02487  0.729
2020 Graham DS, Wen X, Chulhai DV, Goodpaster JD. Robust, accurate, and efficient: quantum embedding using the Huzinaga level-shift projection operator for complex systems. Journal of Chemical Theory and Computation. PMID 32105469 DOI: 10.1021/Acs.Jctc.9B01185  0.779
2020 Espinasse A, Wen X, Goodpaster JD, Carlson EE. Mechanistic Studies of Bioorthogonal ATP Analogues for Assessment of Histidine Kinase Autophosphorylation. Acs Chemical Biology. PMID 32043868 DOI: 10.1021/Acschembio.9B01024  0.586
2020 Beaumier EP, Ott AA, Wen X, Davis-Gilbert Z, Wheeler TA, Topczewski JJ, Goodpaster JD, Tonks IA. Ti-catalyzed ring-opening oxidative amination of methylenecyclopropanes with diazenes Chemical Science. 11: 7204-7209. DOI: 10.1039/D0Sc01998D  0.603
2020 Yuan J, Wen X, Ke C, Zhang T, Lin L, Yao S, Goodpaster JD, Tang C, Ye Y. Tricarabrols A–C, three anti-inflammatory sesquiterpene lactone trimers featuring a methylene-tethered linkage from Carpesium faberi Organic Chemistry Frontiers. 7: 1374-1382. DOI: 10.1039/D0Qo00093K  0.542
2019 Beaumier EP, McGreal ME, Pancoast AR, Wilson RH, Moore JT, Graziano BJ, Goodpaster JD, Tonks IA. Carbodiimide Synthesis via Ti-Catalyzed Nitrene Transfer from Diazenes to Isocyanides. Acs Catalysis. 9: 11753-11762. PMID 34113477 DOI: 10.1021/acscatal.9b04107  0.768
2019 Wen X, Graham DS, Chulhai DV, Goodpaster JD. Absolutely Localized Projection-Based Embedding for Excited States. Journal of Chemical Theory and Computation. PMID 31769981 DOI: 10.1021/Acs.Jctc.9B00959  0.766
2019 Ramakrishnam Raju MV, Wilharm RK, Dresel MJ, McGreal ME, Mansergh JP, Marting ST, Goodpaster JD, Pierre VC. The Stability of the Complex and the Basicity of the Anion Impact the Selectivity and Affinity of Tripodal Gadolinium Complexes for Anions. Inorganic Chemistry. PMID 31674182 DOI: 10.1021/Acs.Inorgchem.9B02133  0.734
2019 Petras HR, Graham D, Ramadugu SK, Goodpaster JD, Shepherd JJ. Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 31449406 DOI: 10.1021/Acs.Jctc.9B00571  0.412
2019 Beaumier EP, McGreal ME, Pancoast AR, Wilson RH, Moore JT, Graziano BJ, Goodpaster JD, Tonks IA. Carbodiimide Synthesis via Ti-Catalyzed Nitrene Transfer from Diazenes to Isocyanides Acs Catalysis. 9: 11753-11762. DOI: 10.1021/Acscatal.9B04107  0.763
2019 Brooks JL, Chulhai DV, Yu Z, Goodpaster JD, Frontiera RR. Plasmon-Driven C–N Bond Cleavage Across a Series of Viologen Derivatives The Journal of Physical Chemistry C. 123: 29306-29313. DOI: 10.1021/Acs.Jpcc.9B08179  0.732
2018 Davis-Gilbert ZW, Wen X, Goodpaster JD, Tonks IA. On the Mechanism of Ti-Catalyzed Oxidative Nitrene Transfer in [2+2+1] Pyrrole Synthesis from Alkynes and Azobenzene. Journal of the American Chemical Society. PMID 29763560 DOI: 10.1021/Jacs.8B03546  0.654
2018 Chulhai DV, Goodpaster JD. Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems. Journal of Chemical Theory and Computation. PMID 29494155 DOI: 10.1021/Acs.Jctc.7B01154  0.728
2017 Singh MR, Goodpaster JD, Weber AZ, Head-Gordon M, Bell AT. Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport models. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973926 DOI: 10.1073/Pnas.1713164114  0.701
2017 Chulhai DV, Goodpaster JD. Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization. Journal of Chemical Theory and Computation. PMID 28263589 DOI: 10.1021/Acs.Jctc.7B00034  0.748
2016 Goodpaster JD, Bell AT, Head-Gordon M. Identification of Possible Pathways for C-C Bond Formation During Electrochemical Reduction of CO2: New Theoretical Insights From an Improved Electrochemical Model. The Journal of Physical Chemistry Letters. PMID 27045040 DOI: 10.1021/Acs.Jpclett.6B00358  0.608
2016 Huo P, Uyeda C, Goodpaster JD, Peters JC, Miller TF. Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst Acs Catalysis. 6: 6114-6123. DOI: 10.1021/Acscatal.6B01387  0.572
2014 Goodpaster JD, Barnes TA, Manby FR, Miller TF. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions. The Journal of Chemical Physics. 140: 18A507. PMID 24832315 DOI: 10.1063/1.4864040  0.6
2013 Barnes TA, Goodpaster JD, Manby FR, Miller TF. Accurate basis set truncation for wavefunction embedding. The Journal of Chemical Physics. 139: 024103. PMID 23862925 DOI: 10.1063/1.4811112  0.572
2012 Goodpaster JD, Barnes TA, Manby FR, Miller TF. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes. The Journal of Chemical Physics. 137: 224113. PMID 23248993 DOI: 10.1063/1.4770226  0.589
2012 Manby FR, Stella M, Goodpaster JD, Miller TF. A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation. 8: 2564-2568. PMID 22904692 DOI: 10.1021/Ct300544E  0.561
2011 Goodpaster JD, Barnes TA, Miller TF. Embedded density functional theory for covalently bonded and strongly interacting subsystems. The Journal of Chemical Physics. 134: 164108. PMID 21528951 DOI: 10.1063/1.3582913  0.588
2010 Goodpaster JD, Ananth N, Manby FR, Miller TF. Exact nonadditive kinetic potentials for embedded density functional theory. The Journal of Chemical Physics. 133: 084103. PMID 20815556 DOI: 10.1063/1.3474575  0.739
2007 Spendelow JS, Xu Q, Goodpaster JD, Kenis PJA, Wieckowski A. The role of surface defects in CO oxidation, methanol oxidation, and oxygen reduction on Pt(111) Journal of the Electrochemical Society. 154: F238-F242. DOI: 10.1149/1.2792335  0.327
2006 Spendelow JS, Goodpaster JD, Kenis PJ, Wieckowski A. Mechanism of CO oxidation on Pt(111) in alkaline media. The Journal of Physical Chemistry. B. 110: 9545-55. PMID 16686501 DOI: 10.1021/Jp060100C  0.314
Low-probability matches (unlikely to be authored by this person)
2006 Spendelow JS, Goodpaster JD, Kenis PJ, Wieckowski A. Methanol dehydrogenation and oxidation on Pt(111) in alkaline solutions. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 10457-64. PMID 17129016 DOI: 10.1021/La0615995  0.273
2008 Wang X, Kariuki N, Vaughey JT, Goodpaster J, Kumar R, Myers DJ. Bimetallic Pd-Cu oxygen reduction electrocatalysts Journal of the Electrochemical Society. 155: B602-B609. DOI: 10.1149/1.2902342  0.252
2021 Chen K, Downes CA, Schneider E, Goodpaster JD, Marinescu SC. Improving and Understanding the Hydrogen Evolving Activity of a Cobalt Dithiolene Metal-Organic Framework. Acs Applied Materials & Interfaces. PMID 33788537 DOI: 10.1021/acsami.1c01727  0.248
2019 Goodpaster JD. Theoretical Chemistry Answers Bimolecular Signaling Debate in [4Fe4S] Proteins Chem. 5: 12-14. DOI: 10.1016/J.Chempr.2018.12.022  0.221
2022 Rogers MS, Gordon AM, Rappe TM, Goodpaster JD, Lipscomb JD. Contrasting Mechanisms of Aromatic and Aryl-Methyl Substituent Hydroxylation by the Rieske Monooxygenase Salicylate 5-Hydroxylase. Biochemistry. 62: 507-523. PMID 36583545 DOI: 10.1021/acs.biochem.2c00610  0.208
2021 Chen K, Downes CA, Goodpaster JD, Marinescu SC. Hydrogen Evolving Activity of Dithiolene-Based Metal-Organic Frameworks with Mixed Cobalt and Iron Centers. Inorganic Chemistry. PMID 34352176 DOI: 10.1021/acs.inorgchem.1c00900  0.186
2021 Park JG, Collins BA, Darago LE, Runčevski T, Ziebel ME, Aubrey ML, Jiang HZH, Velasquez E, Green MA, Goodpaster JD, Long JR. Magnetic ordering through itinerant ferromagnetism in a metal-organic framework. Nature Chemistry. PMID 33859391 DOI: 10.1038/s41557-021-00666-6  0.119
2007 Spendelow JS, Goodpaster JD, Johnston CM, Kenis PJA, Wieckowski A. Methanol oxidation on Pt(111)/Ru in alkaline media Ecs Transactions. 11: 1333-1346. DOI: 10.1149/1.2781046  0.102
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