Benjamin G Janesko

33PUBLICATIONS
35CO-AUTHORS
Theoretical quantum chemistryBiomolecular modelling and designSeparation scienceTheory and design of materialsStructure and dynamics of materials
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Publications (33)

|Aug 03, 2026
Projected-interacting full configuration interaction plus regularized perturbation theory: DFT-inspired wavefunction theory for huge active spaces.

|May 25, 2026
Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles.

|Mar 18, 2026
Predicting Chromatographic Retention Times from Quantum-Chemical Solvation Free Energies: A Pilot Study of Oxysterols.

Benjamin G Janesko, Li Li

|Jul 22, 2025
Toward Validated Quantum Mechanical Workflows Predicting pH-Dependent Properties: Benchmarking Protocols for Conformational Sampling, Model Solvent, Basis Set, Density Functional, and Empirical Corrections.

Donatus A Agbaglo, Minh T N Ho, Michael J Frisch

|Apr 08, 2025
Predicting pK a of flexible polybasic tetra-aza macrocycles.

Tatum K Harvey, Kristof Pota, Magy M Mekhail

|Mar 18, 2025
Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions.

Benjamin G Janesko

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Frequent Collaborators

6 joint publications

Donald G Truhlar

4 joint publications

Giovanni Scalmani

4 joint publications

Pragya Verma

4 joint publications

Eric E Simanek