James Shee

Affiliations

Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.

ORCID: http://orcid.org/0000-0001-8333-8151

Publications (18)

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

Avec: Martin Head-Gordon

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

Journal of the American Chemical Society

Avec: Manoj Kumar , Benjamin Rudshteyn , David R Reichman , Richard A Friesner , Charles E Miller , Joseph S Francisco

Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication.

Angewandte Chemie (International ed. in English)

Avec: He Huang , Zack M Strater , Michael Rauch , Thomas J Sisto , Colin Nuckolls , Tristan H Lambert

Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer.

Journal of the American Chemical Society

Avec: Yusuke Yoneda , S Jimena Mora , 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

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

Journal of the American Chemical Society

Avec: Kealan J Fallon , Emily M Churchill , Samuel N Sanders , John L Weber , Rinat Meir , Steffen Jockusch , David R Reichman , Matthew Y Sfeir , Daniel N Congreve , Luis M Campos

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

The Journal of chemical physics

Avec: Kevin Carter-Fenk , Martin Head-Gordon

Solvent Mediated Excited State Proton Transfer in Indigo Carmine.

The journal of physical chemistry letters

Avec: Partha Pratim Roy , Eric A Arsenault , Yusuke Yoneda , Katelyn Feuling , Martin Head-Gordon , Graham R Fleming

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

Journal of chemical theory and computation

Avec: Evan J Arthur , Shiwei Zhang , David R Reichman , Richard A Friesner

Chemical science

Avec: 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 ,

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

Journal of chemical theory and computation

Avec: Benjamin Rudshteyn , John L Weber , Dilek Coskun , Pierre A Devlaminck , Shiwei Zhang , David R Reichman , Richard A Friesner

Toward Benchmark-Quality

Journal of chemical theory and computation

Avec: Hagen Neugebauer , Hung T Vuong , John L Weber , Richard A Friesner , Andreas Hansen

On the notion of strong correlation in electronic structure theory.

Faraday discussions

Avec: Brad Ganoe ,

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

The journal of physical chemistry letters

Avec: Eric A Arsenault , Walter D Guerra , Edgar A Reyes Cruz , Yusuke Yoneda , Brian L Wadsworth , Emmanuel Odella , Maria N Urrutia , Gerdenis Kodis , Gary F Moore , Martin Head-Gordon , Ana L Moore , Thomas A Moore , Graham R Fleming

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

Journal of chemical theory and computation

Avec: John L Weber , Hung Vuong , Pierre A Devlaminck , Joonho Lee , David R Reichman , Richard A Friesner

Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine.

Chemical science

Avec: Claudius Hoberg , Justin J Talbot , Thorsten Ockelmann , Debasish Das Mahanta , Fabio Novelli , Martin Head-Gordon , Martina Havenith

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

Journal of chemical theory and computation

Avec: Benjamin Rudshteyn , Dilek Coskun , John L Weber , Evan J Arthur , Shiwei Zhang , David R Reichman , 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

Avec: Guangqi Li , Benjamin Rudshteyn , John L Weber , Dilek Coskun , Art D Bochevarov , 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

Avec: Benjamin Rudshteyn , Evan J Arthur , Shiwei Zhang , David R Reichman , Richard A Friesner

Réseau de co-auteurs

Richard A Friesner 9 collaborations

David R Reichman 8 collaborations

John L Weber 7 collaborations

Martin Head-Gordon 6 collaborations

Benjamin Rudshteyn 5 collaborations

Shiwei Zhang 5 collaborations

Evan J Arthur 4 collaborations

Yusuke Yoneda 3 collaborations

Eric A Arsenault 3 collaborations

Graham R Fleming 3 collaborations

Dilek Coskun 3 collaborations

Brian L Wadsworth 2 collaborations

Gerdenis Kodis 2 collaborations

Gary F Moore 2 collaborations

Ana L Moore 2 collaborations

Thomas A Moore 2 collaborations

Emily M Churchill 2 collaborations

Steffen Jockusch 2 collaborations

Luis M Campos 2 collaborations

Pierre A Devlaminck 2 collaborations

Manoj Kumar 1 collaboration

Charles E Miller 1 collaboration

Joseph S Francisco 1 collaboration

He Huang 1 collaboration

Zack M Strater 1 collaboration

Michael Rauch 1 collaboration

Thomas J Sisto 1 collaboration

Colin Nuckolls 1 collaboration

Tristan H Lambert 1 collaboration

S Jimena Mora 1 collaboration

Diptarka Hait 1 collaboration

Devens Gust 1 collaboration

Kealan J Fallon 1 collaboration

Samuel N Sanders 1 collaboration

Rinat Meir 1 collaboration

Matthew Y Sfeir 1 collaboration

Daniel N Congreve 1 collaboration

Kevin Carter-Fenk 1 collaboration

Partha Pratim Roy 1 collaboration

Katelyn Feuling 1 collaboration

Andrew B Pun 1 collaboration

Hagen Neugebauer 1 collaboration

Hung T Vuong 1 collaboration

Andreas Hansen 1 collaboration

Brad Ganoe 1 collaboration

Walter D Guerra 1 collaboration

Edgar A Reyes Cruz 1 collaboration

Emmanuel Odella 1 collaboration

Maria N Urrutia 1 collaboration

Hung Vuong 1 collaboration

Joonho Lee 1 collaboration

Claudius Hoberg 1 collaboration

Justin J Talbot 1 collaboration

Thorsten Ockelmann 1 collaboration

Debasish Das Mahanta 1 collaboration

Fabio Novelli 1 collaboration

Martina Havenith 1 collaboration

Guangqi Li 1 collaboration

Art D Bochevarov 1 collaboration