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Journal of Chemical Theory and Computation
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April 16, 2021
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation
Daniel S King, Laura Gagliardi
The Journal of Physical Chemistry. A
|
March 4, 2025
Automated Multireference Vertical Excitations for Transition-Metal Compounds
Jacob J Wardzala, Daniel S King, Laura Gagliardi
Journal of Chemical Theory and Computation
|
October 25, 2023
Linearized Pair-Density Functional Theory for Vertical Excitation Energies
Matthew R Hennefarth, Daniel S King, Laura Gagliardi
Journal of Chemical Theory and Computation
|
October 31, 2023
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
Daniel S King, Donald G Truhlar, Laura Gagliardi
The Journal of Physical Chemistry Letters
|
August 10, 2021
Machine-Learned Energy Functionals for Multiconfigurational Wave Functions
Daniel S King, Donald G Truhlar, Laura Gagliardi
Nature Communications
|
October 1, 2025
Machine learning of charges and long-range interactions from energies and forces
Daniel S King, Dongjin Kim, Peichen Zhong, et al.
Journal of Chemical Theory and Computation
|
May 24, 2024
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Valay Agarawal, Daniel S King, Matthew R Hermes, et al.
Nature Communications
|
December 2, 2025
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Daniel S King, Bhavnesh Jangid, Matthew R Hermes, et al.
Journal of Chemical Theory and Computation
|
September 16, 2022
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Daniel S King, Matthew R Hermes, Donald G Truhlar, et al.
ACS Central Science
|
April 29, 2024
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
Jacob J Wardzala, Daniel S King, Lawal Ogunfowora, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 18) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
April 16, 2021
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation
Daniel S King, Laura Gagliardi
The Journal of Physical Chemistry. A
|
March 4, 2025
Automated Multireference Vertical Excitations for Transition-Metal Compounds
Jacob J Wardzala, Daniel S King, Laura Gagliardi
Journal of Chemical Theory and Computation
|
October 25, 2023
Linearized Pair-Density Functional Theory for Vertical Excitation Energies
Matthew R Hennefarth, Daniel S King, Laura Gagliardi
Journal of Chemical Theory and Computation
|
October 31, 2023
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
Daniel S King, Donald G Truhlar, Laura Gagliardi
The Journal of Physical Chemistry Letters
|
August 10, 2021
Machine-Learned Energy Functionals for Multiconfigurational Wave Functions
Daniel S King, Donald G Truhlar, Laura Gagliardi
Nature Communications
|
October 1, 2025
Machine learning of charges and long-range interactions from energies and forces
Daniel S King, Dongjin Kim, Peichen Zhong, et al.
Journal of Chemical Theory and Computation
|
May 24, 2024
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
Valay Agarawal, Daniel S King, Matthew R Hermes, et al.
Nature Communications
|
December 2, 2025
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Daniel S King, Bhavnesh Jangid, Matthew R Hermes, et al.
Journal of Chemical Theory and Computation
|
September 16, 2022
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Daniel S King, Matthew R Hermes, Donald G Truhlar, et al.
ACS Central Science
|
April 29, 2024
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations
Jacob J Wardzala, Daniel S King, Lawal Ogunfowora, et al.
Page
of 2