Jacob Wardzala

6PUBLICATIONS
18CO-AUTHORS
Theoretical quantum chemistryApplications in life sciencesComputational chemistryWastewater treatment processes
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Publications (6)

|Jun 25, 2026
From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes.

|Apr 03, 2026
Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems.

Jacob J Wardzala, Matthew R Hennefarth, Valay Agarawal

|Aug 15, 2025
MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies.

Matthew R Hennefarth, Younghwan Kim, Bhavnesh Jangid

|Mar 04, 2025
Automated Multireference Vertical Excitations for Transition-Metal Compounds.

Jacob J Wardzala, Daniel S King, Laura Gagliardi

|Apr 29, 2024
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations.

Jacob J Wardzala, Daniel S King, Lawal Ogunfowora

|Jun 10, 2023
Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66.

Chinmay V Mhatre, Jacob J Wardzala, Priyanka B Shukla

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Frequent Collaborators

5 joint publications

Laura Gagliardi

2 joint publications

Daniel S King

2 joint publications

Matthew R Hennefarth

2 joint publications

Bhavnesh Jangid