James Shee

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 25

Top Topics

Density Functional Theory

Electron Transfer

Transition Metal

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

Journal of the American Chemical Society

Chemical science

This page only lists publications with an associated author ORCID identifier.

Publications

Brad Ganoe, James Shee
On the notion of strong correlation in electronic structure theory. Faraday discussions (2024)
Claudius Hoberg, Justin J Talbot, James Shee, Thorsten Ockelmann, Debasish Das Mahanta, Fabio Novelli, Martin Head-Gordon, Martina Havenith
Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine. Chemical science 14 (15) (2023)
James Shee, John L Weber, David R Reichman, Richard A Friesner, Shiwei Zhang
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond. The Journal of chemical physics 158 (14) (2023)
Wenhao Zhang, Ryan Walser-Kuntz, Jacob S Tracy, Tim K Schramm, James Shee, Martin Head-Gordon, Gan Chen, Brett A Helms, Melanie S Sanford, F Dean Toste
Indolo[2,3- b ]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries. Journal of the American Chemical Society (2023)
Hagen Neugebauer, Hung T Vuong, John L Weber, Richard A Friesner, James Shee, Andreas Hansen
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC. Journal of chemical theory and computation (2023)
Mario Motta, Kevin J Sung, K Birgitta Whaley, Martin Head-Gordon, James Shee
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure. Chemical science 14 (40) (2023)
John L Weber, Hung Vuong, Pierre A Devlaminck, James Shee, Joonho Lee, David R Reichman, Richard A Friesner
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo. Journal of chemical theory and computation 18 (6) (2022)
Benjamin Rudshteyn, John L Weber, Dilek Coskun, Pierre A Devlaminck, Shiwei Zhang, David R Reichman, James Shee, Richard A Friesner
Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals. Journal of chemical theory and computation 18 (5) (2022)
Eric A Arsenault, Walter D Guerra, James Shee, Edgar A Reyes Cruz, Yusuke Yoneda, Brian L Wadsworth, Emmanuel Odella, María Noel Urrutia, Gerdenis Kodis, Gary F Moore, Martin Head-Gordon, Ana L Moore, Thomas A Moore, Graham R Fleming
Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation. The journal of physical chemistry letters 13 (20) (2022)
Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory. Journal of chemical theory and computation 18 (9) (2022)
James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon
Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost. The journal of physical chemistry letters 12 (50) (2021)
Yusuke Yoneda, S Jimena Mora, James Shee, Brian L Wadsworth, Eric A Arsenault, Diptarka Hait, Gerdenis Kodis, Devens Gust, Gary F Moore, Ana L Moore, Martin Head-Gordon, Thomas A Moore, Graham R Fleming
Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer. Journal of the American Chemical Society 143 (8) (2021)
Partha Pratim Roy, James Shee, Eric A Arsenault, Yusuke Yoneda, Katelyn Feuling, Martin Head-Gordon, Graham R Fleming
Solvent Mediated Excited State Proton Transfer in Indigo Carmine. The journal of physical chemistry letters 11 (10) (2020)
John L Weber, Emily M Churchill, Steffen Jockusch, Evan J Arthur, Andrew B Pun, Shiwei Zhang, Richard A Friesner, Luis M Campos, David R Reichman, James Shee
In silico prediction of annihilators for triplet-triplet annihilation upconversion via auxiliary-field quantum Monte Carlo. Chemical science 12 (3) (2020)
James Shee, Martin Head-Gordon
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile. Journal of chemical theory and computation 16 (10) (2020)
Kealan J Fallon, Emily M Churchill, Samuel N Sanders, James Shee, John L Weber, Rinat Meir, Steffen Jockusch, David R Reichman, Matthew Y Sfeir, Daniel N Congreve, Luis M Campos
Molecular Engineering of Chromophores to Enable Triplet-Triplet Annihilation Upconversion. Journal of the American Chemical Society 142 (47) (2020)
Manoj Kumar, James Shee, Benjamin Rudshteyn, David R Reichman, Richard A Friesner, Charles E Miller, Joseph S Francisco
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction. Journal of the American Chemical Society 142 (24) (2020)
Benjamin Rudshteyn, Dilek Coskun, John L Weber, Evan J Arthur, Shiwei Zhang, David R Reichman, Richard A Friesner, James Shee
Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo. Journal of chemical theory and computation 16 (5) (2020)
Guangqi Li, Benjamin Rudshteyn, James Shee, John L Weber, Dilek Coskun, Art D Bochevarov, Richard A Friesner
Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations. Journal of chemical theory and computation 16 (4) (2020)
James Shee, Benjamin Rudshteyn, Evan J Arthur, Shiwei Zhang, David R Reichman, Richard A Friesner
On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules. Journal of chemical theory and computation 15 (4) (2019)
Mario Motta, James Shee, Shiwei Zhang, Garnet Kin-Lic Chan
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition. Journal of chemical theory and computation 15 (6) (2019)
James Shee, Evan J Arthur, Shiwei Zhang, David R Reichman, Richard A Friesner
Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo. Journal of chemical theory and computation 15 (9) (2019)
James Shee, Evan J Arthur, Shiwei Zhang, David R Reichman, Richard A Friesner
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units. Journal of chemical theory and computation 14 (8) (2018)
Hongxia Hao, James Shee, Shiv Upadhyay, Can Ataca, Kenneth D Jordan, Brenda M Rubenstein
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods. The journal of physical chemistry letters 9 (21) (2018)
James Shee, Shiwei Zhang, David R Reichman, Richard A Friesner
Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo. Journal of chemical theory and computation 13 (6) (2017)