Laura Gagliardi

14PUBLICATIONS
62CO-AUTHORS
Theoretical quantum chemistryNumerical solution of differential and integral equationsChemical and thermal processes in energy and combustionIntegrable systems (classical and quantum)Metal organic frameworks
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Publications (14)

|Jan 01, 2022
Quantum-classical hybrid algorithm for the simulation of all-electron correlation.

Jan-Niklas Boyn, Aleksandr O Lykhin, Scott E Smart

|Feb 20, 2021
Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states.

Thais R Scott, Meagan S Oakley, Matthew R Hermes

|Jul 10, 2020
Analytic gradients for state-averaged multiconfiguration pair-density functional theory.

Thais R Scott, Matthew R Hermes, Andrew M Sand

|May 17, 2020
NWChem: Past, present, and future.

E Aprà, E J Bylaska, W A de Jong

|Apr 04, 2020
Extended separated-pair approximation for transition metal potential energy curves.

Shuhang J Li, Laura Gagliardi, Donald G Truhlar

|Mar 17, 2019
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics.

Soumen Ghosh, Jason C Asher, Laura Gagliardi

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Frequent Collaborators

11 joint publications

Donald G Truhlar

4 joint publications

Andrew M Sand

2 joint publications

Thais R Scott

2 joint publications

Wibe A de Jong