Benjamin Janesko

Assistant Professor

Texas Christian University

United States

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Benjamin Janesko is an Assistant Professor at Texas Christian University, USA. His research focuses on computational chemistry and quantum mechanical workflows, particularly in predicting pH-dependent properties and modeling organic reactions. Recent articles authored by him address topics such as density functional theory, electrostatic potentials, and ensemble property distributions from single-molecule imaging.

Articles (21)

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Collaborators (7)

Donatus Atsu Agbaglo

Georgia Southern University

UNITED STATES

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Donald Truhlar

University of Minnesota

UNITED STATES

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Orlando Crescenzi

University of Naples Federico II

ITALY

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Carlo Adamo

PSL Research University

FRANCE

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Eric E. Simanek

Texas Christian University

UNITED STATES

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M. Esmail Alikhani

Sorbonne Université

FRANCE

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Ilaria Ciofini

FRANCE

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Benjamin Janesko

Research Interests

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About

Articles (21)

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

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

An orbital-overlap complement to σ-hole electrostatic potentials

Conservation of structure and dynamic behavior in triazine macrocycles with opportunities for subtle control of hinge motion

Predicting pKa of flexible polybasic tetra-aza macrocycles

Computational Workflows to Predict Ensemble Property Distributions from Structures Obtained by Single-Molecule Imaging: Application to Steam-Cracked Tar, Coal-Derived Asphaltene, and Petroleum Pitch

Multiconfigurational Correlation at DFT + U Cost: On-Site Electron–Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

A two-electron reducing reaction of CO2 to an oxalate anion: a theoretical study of delocalized (presolvated) electrons in Al(CH3)n(NH3)m, n = 0–2 and m = 1–6, clusters

Core-Projected Hybrids Fix Systematic Errors in Time-Dependent Density Functional Theory Predicted Core-Electron Excitations

Controlling Swing Rates in Macrocyclic Molecular Mortise Hinges

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Reimagining the Wave Function in Density Functional Theory: Exploring Strongly Correlated States in Pancake-Bonded Radical Dimers

Projected Hybrid Density Functionals: Method and Application to Core Electron Ionization

M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures

Comparing Density Functional Theory Metal–Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation

Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals

Benchmarking time‐dependent density functional theory predictions of emission spectra and CIE color: A rainbow of error

Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution

Virtual Experiments on Real Asphaltenes: Predicting Properties Using Quantum Chemical Simulations of Structures from Non-contact Atomic Force Microscopy

Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory

Collaborators (7)

Donatus Atsu Agbaglo

Donald Truhlar

Orlando Crescenzi

Carlo Adamo

Eric E. Simanek

M. Esmail Alikhani

Ilaria Ciofini

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