Kurt R. Brorsen

发表

Reproducing global potential energy surfaces with continuous-filter convolutional neural networks.

Kurt R. Brorsen, 2019, The Journal of chemical physics.

Fully analytic energy gradient in the fragment molecular orbital method.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient.

Feng Xu, Mark S Gordon, Theresa L Windus, 2012, Journal of chemical theory and computation.

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method.

M. Gordon, Kurt R. Brorsen, D. Fedorov, 2014, Journal of chemical theory and computation.

Efficient and accurate fragmentation methods.

Spencer R Pruitt, M. Gordon, Kurt R. Brorsen, 2014, Accounts of chemical research.

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach.

S. Hammes-Schiffer, Kurt R. Brorsen, M. V. Pak, 2015, The Journal of chemical physics.

Vibrational adaptive sampling configuration interaction.

Kurt R. Brorsen, Ethan Lesko, Muhammad Ardiansyah, 2019, The Journal of chemical physics.

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure.

S. Hammes-Schiffer, Kurt R. Brorsen, Tanner Culpitt, 2017, The Journal of chemical physics.

Multicomponent density functional theory embedding formulation.

Kurt R. Brorsen, M. V. Pak, Tanner Culpitt, 2016, The Journal of chemical physics.

Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling.

Spencer R Pruitt, M. Gordon, Kurt R. Brorsen, 2014, The journal of physical chemistry. B.

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems.

Kurt R. Brorsen, M. V. Pak, Andrew Sirjoosingh, 2015, The Journal of chemical physics.

A (T) Correction for Multicomponent Coupled-Cluster Theory

Kurt R. Brorsen, D. Fowler, 2022, 2206.15388.

Effects of Interchain Crosslinking by Alkyl Dihalides on the Electrochemical Performance of Nanoscale Polypyrrole Films

Kurt R. Brorsen, M. Young, N. Alaal, 2022, Chemistry of Materials.

Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework.

Kurt R. Brorsen, M. V. Pak, S. Hammes‐Schiffer, 2017, The journal of physical chemistry. A.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

Kurt R. Brorsen, Yang Yang, S. Hammes‐Schiffer, 2017, The journal of physical chemistry letters.

Ab initio investigation of the aqueous solvation of the nitrate ion.

Mark S Gordon, Spencer R Pruitt, M. Gordon, 2015, Physical chemistry chemical physics : PCCP.

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory.

Kurt R. Brorsen, Patrick E Schneider, S. Hammes‐Schiffer, 2018, The Journal of chemical physics.

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.

Kurt R. Brorsen, M. V. Pak, Yang Yang, 2017, The Journal of chemical physics.

Multicomponent MP4 and the inclusion of triple excitations in multicomponent many-body methods.

Kurt R. Brorsen, O. Fajen, Jonathan Fajen, 2021, The Journal of chemical physics.

Separation of electron-electron and electron-proton correlation in multicomponent orbital-optimized perturbation theory.

Kurt R. Brorsen, O. Fajen, 2020, The Journal of chemical physics.

Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry

Kurt R. Brorsen, N. Alaal, I. Samsonova, 2022, ACS omega.

(T) Correction for Multicomponent Coupled-Cluster Theory for a Single Quantum Proton.

Kurt R. Brorsen, Dylan Fowler, 2022, Journal of chemical theory and computation.

Multicomponent heat-bath configuration interaction with the perturbative correction for the calculation of protonic excited states.

Kurt R. Brorsen, N. Alaal, 2021, The Journal of chemical physics.

Multicomponent CASSCF Revisited: Large Active Spaces Are Needed for Qualitatively Accurate Protonic Densities.

Kurt R. Brorsen, O. Fajen, 2020, Journal of chemical theory and computation.

Quantifying Multireference Character in Multicomponent Systems with Heat-Bath Configuration Interaction.

Kurt R. Brorsen, 2020, Journal of chemical theory and computation.

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

Kurt R. Brorsen, M. V. Pak, Yang Yang, 2017, The journal of physical chemistry letters.

The Melting Temperature of Liquid Water with the Effective Fragment Potential.

M. Gordon, S. Xantheas, Kurt R. Brorsen, 2015, The journal of physical chemistry letters.

Mixed Quantum-Classical Dynamics with Machine Learning-Based Potentials via Wigner Sampling.

Kurt R. Brorsen, Muhammad Ardiansyah, 2020, The journal of physical chemistry. A.

An alternative formulation of vibrational heat-bath configuration interaction

Kurt R. Brorsen, Abuzar U. Bhatty, 2021 .

Mechanistic Insights into Oxidative Molecular Layer Deposition of Conjugated Polymers

Kurt R. Brorsen, M. Young, Muhammad Ardiansyah, 2022, Chemistry of Materials.

Surface affinity of the hydronium ion: the effective fragment potential and umbrella sampling.

Spencer R Pruitt, M. Gordon, Kurt R. Brorsen, 2014, The journal of physical chemistry. B.