J. Shee

发表

Towards an Accurate Description of Strongly Correlated Chemical Systems with Phaseless Auxiliary-Field Quantum Monte Carlo - Methodological Advances and Applications

J. Shee, 2019 .

Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo.

D. Reichman, R. Friesner, Shiwei Zhang, 2017, Journal of chemical theory and computation.

In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

E. J. Arthur, D. Reichman, R. Friesner, 2020, Chemical science.

Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo.

E. J. Arthur, D. Reichman, R. Friesner, 2019, Journal of chemical theory and computation.

Molecular Engineering of Chromophores to Enable Triplet-Triplet Annihilation Upconversion.

Kealan J. Fallon, D. Reichman, S. Jockusch, 2020, Journal of the American Chemical Society.

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.

Richard A Friesner, Benjamin Rudshteyn, E. J. Arthur, 2019, Journal of chemical theory and computation.

Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition.

Joonho Lee, M. Head‐Gordon, D. Hait, 2021, The Journal of chemical physics.

In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

E. J. Arthur, D. Reichman, R. Friesner, 2020 .

Predicting excitation energies of twisted intramolecular charge-transfer states with time-dependent density functional theory: Comparison with experimental measurements in the gas-phase and solvents ranging from hexanes to acetonitrile.

M. Head‐Gordon, J. Shee, 2020, Journal of chemical theory and computation.

Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication.

C. Nuckolls, T. Lambert, He Huang, 2019, Angewandte Chemie.

Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication

C. Nuckolls, T. Lambert, He Huang, 2019, Angewandte Chemie.

Say NO to Optimization: A Nonorthogonal Quantum Eigensolver

K. B. Whaley, Torin F. Stetina, M. Head‐Gordon, 2022, PRX Quantum.

Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory.

Joonho Lee, M. Head‐Gordon, Adam Rettig, 2022, Journal of chemical theory and computation.

Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation

M. Head‐Gordon, T. Moore, A. Moore, 2022, The journal of physical chemistry letters.

Solvent Mediated Excited State Proton Transfer in Indigo Carmine.

M. Head‐Gordon, G. Fleming, P. Roy, 2020, The journal of physical chemistry letters.

Caught in the act: Observation of the solvent response triggered by excited-state proton transfer in real time

M. Head‐Gordon, M. Havenith, J. Shee, 2021 .

Solvent Assisted Excited State Proton Transfer in Indigo Carmine Investigated by Two-Dimensional Electronic-Vibrational Spectroscopy

M. Head‐Gordon, G. Fleming, P. Roy, 2020 .

Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods.

Hongxia Hao, B. Rubenstein, K. Jordan, 2018, Journal of Physical Chemistry Letters.

Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction.

M. Kumar, D. Reichman, R. Friesner, 2020, Journal of the American Chemical Society.

The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions.

K. Jordan, J. Shee, Shiv Upadhyay, 2020, The Journal of chemical physics.

Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units.

Richard A Friesner, Shiwei Zhang, E. J. Arthur, 2018, Journal of chemical theory and computation.

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

Joonho Lee, M. Head‐Gordon, Adam Rettig, 2021 .

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond.

D. Reichman, R. Friesner, Shiwei Zhang, 2023, The Journal of chemical physics.

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.

Joonho Lee, D. Reichman, R. Friesner, 2022, Journal of chemical theory and computation.

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals.

D. Reichman, R. Friesner, Shiwei Zhang, 2021, Journal of chemical theory and computation.

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo.

E. J. Arthur, D. Reichman, R. Friesner, 2020, Journal of chemical theory and computation.

Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition.

G. Chan, M. Motta, Shiwei Zhang, 2018, Journal of chemical theory and computation.

Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical Calculations.

R. Friesner, Benjamin Rudshteyn, A. Bochevarov, 2020, Journal of chemical theory and computation.

Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer.

M. Head‐Gordon, D. Hait, T. Moore, 2021, Journal of the American Chemical Society.

Optimizing the Regularization in Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory

M. Head‐Gordon, Kevin Carter-Fenk, J. Shee, 2023, 2309.01376.

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC.

Hung T Vuong, R. Friesner, Andreas Hansen, 2023, Journal of chemical theory and computation.

Indolo[2,3-b]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries

M. Head‐Gordon, B. Helms, M. Sanford, 2023, Journal of the American Chemical Society.

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

M. Head‐Gordon, J. Shee, Mario Motta, 2023, Chemical science.

Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors

M. Head‐Gordon, N. Maskara, J. Shee, 2023, 2312.02265.

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.

Joonho Lee, M. Head‐Gordon, Adam Rettig, 2021, The journal of physical chemistry letters.

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory.

M. Head‐Gordon, Kevin Carter-Fenk, J. Shee, 2023, The Journal of chemical physics.

E. J. Arthur, D. Reichman, R. Friesner, 2019, Journal of chemical theory and computation.

Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo.

E. J. Arthur, D. Reichman, R. Friesner, 2019, Journal of chemical theory and computation.