Benjamin G. Janesko
Texas Christian University
H-index: 39
North America-United States
Top articles of Benjamin G. Janesko
Title | Journal | Author(s) | Publication Date |
---|---|---|---|
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry? | Journal of the American Chemical Society | Hanwei Li Maryam Mansoori Kermani Alistar Ottochian Orlando Crescenzi Benjamin G Janesko | 2024/2/27 |
A two-electron reducing reaction of CO 2 to an oxalate anion: a theoretical study of delocalized (presolvated) electrons in Al (CH 3) n (NH 3) m, n= 0–2 and m= 1–6, clusters | Physical Chemistry Chemical Physics | Mohammad Esmail Alikhani Benjamin G Janesko | 2024 |
Projected Hybrid Density Functionals: Method and Application to Core Electron Ionization | Journal of Chemical Theory and Computation | Benjamin G Janesko | 2023/1/19 |
Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules | The Journal of Physical Chemistry Letters | Maryam Mansoori Kermani Hanwei Li Alistar Ottochian Orlando Crescenzi Benjamin G Janesko | 2023/7/14 |
Core-Projected Hybrids Fix Systematic Errors in Time-Dependent Density Functional Theory Predicted Core-Electron Excitations | Journal of Chemical Theory and Computation | Benjamin G Janesko | 2023/7/12 |
Deriving Extended DFT+ U From Multiconfigurational Wavefunction Theory | arXiv preprint arXiv:2305.07736 | Benjamin G Janesko | 2023/5/12 |
M11pz: A Nonlocal Meta Functional with Zero Hartree–Fock Exchange and with Broad Accuracy for Chemical Energies and Structures | Journal of Chemical Theory and Computation | Siriluk Kanchanakungwankul Pragya Verma Benjamin G Janesko Giovanni Scalmani Michael J Frisch | 2023/12/14 |
Reimagining the Wave Function in Density Functional Theory: Exploring Strongly Correlated States in Pancake-Bonded Radical Dimers | The Journal of Physical Chemistry A | Luis Rizo Benjamin G Janesko | 2023/4/13 |
Comparing Density Functional Theory Metal–Ligand Bond Dissociation Enthalpies with Experimental Solution-Phase Enthalpies of Activation for Bond Dissociation | The Journal of Physical Chemistry A | Edward N Brothers Ashfaq A Bengali Giovanni Scalmani Benjamin G Janesko Pragya Verma | 2023/11/8 |
Computational and Experimental Evidence for Templated Macrocyclization: The Role of a Hydrogen Bond Network in the Quantitative Dimerization of 24-Atom Macrocycles | Molecules | Alexander J Menke Nicholas C Henderson Lola C Kouretas Anne N Estenson Benjamin G Janesko | 2023/1/23 |
Controlling Swing Rates in Macrocyclic Molecular Mortise Hinges | Chemistry–A European Journal | Alexander J Menke Joseph M Mellberg Hongjun Pan Joseph H Reibenspies Benjamin G Janesko | 2023/8/4 |
Systematically improvable generalization of self-interaction corrected density functional theory | The Journal of Physical Chemistry Letters | Benjamin G Janesko | 2022/6/16 |
Unification of Perdew–Zunger self-interaction correction, DFT+ U, and Rung 3.5 density functionals | The Journal of Chemical Physics | Benjamin G Janesko | 2022/10/21 |
Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations | The Journal of Chemical Physics | Benjamin G Janesko | 2022/1/7 |
Density Functional Theory for Transition Metal Catalysis | Benjamin G Janesko | 2022/1/1 | |
Benchmarking time‐dependent density functional theory predictions of emission spectra and CIE color: A rainbow of error | International Journal of Quantum Chemistry | Benjamin G Janesko | 2022/10/15 |
Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution | ACS omega | Riccardo Capelli Alexander J Menke Hongjun Pan Benjamin G Janesko Eric E Simanek | 2022/8/8 |
Virtual experiments on real asphaltenes: Predicting properties using quantum chemical simulations of structures from non-contact atomic force microscopy | Energy & Fuels | Benjamin G Janesko Edward N Brothers | 2022/6/22 |
Mechanistic insights into iron-catalyzed C–H bond activation and C–C coupling | Organometallics | Samantha M Brewer Timothy M Schwartz Magy A Mekhail Lara S Turan Timothy J Prior | 2021/7/20 |
Replacing hybrid density functional theory: motivation and recent advances | Benjamin G Janesko | 2021 |