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Modeling interactions between lignocellulose and ionic liquids using DFT-D

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (23), p.11393-11401

Janesko, Benjamin G

2011

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Delocalization Error in DFT-Predicted Extreme Long-Range Functionalization of Carbon-Doped Hexagonal Boron Nitride

Journal of physical chemistry. C, 2019-06, Vol.123 (24), p.15062-15070

Janesko, Benjamin G

2019

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Replacing hybrid density functional theory: motivation and recent advances

Chemical Society reviews, 2021-08, Vol.5 (15), p.847-8495

Janesko, Benjamin G

2021

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P(O)H to P–OH Tautomerism: A Theoretical and Experimental Study

Journal of organic chemistry, 2015-10, Vol.80 (20), p.10025-10032

2015

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Generalized gradient approximation model exchange holes for range-separated hybrids

The Journal of chemical physics, 2008-05, Vol.128 (19), p.194105-194105

2008

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Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations

The Journal of chemical physics, 2011-05, Vol.134 (18), p.184105-184105-8

Janesko, Benjamin G.

2011

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Long-range-corrected hybrids including random phase approximation correlation

The Journal of chemical physics, 2009-02, Vol.130 (8), p.081105-081105

2009

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Rung 3.5 density functionals: Another step on Jacob's ladder

International journal of quantum chemistry, 2013-01, Vol.113 (2), p.83-88

Janesko, Benjamin G.

2013

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Nonempirical Rung 3.5 density functionals from the Lieb-Oxford bound

The Journal of chemical physics, 2012-12, Vol.137 (22), p.224110-224110

Janesko, Benjamin G

2012

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-06, Vol.128 (25), p.5077-5087

Janesko, Benjamin G.

2024

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

Journal of chemical theory and computation, 2023-02, Vol.19 (3), p.837-847

Janesko, Benjamin G.

2023

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Computational and Experimental Evidence for Templated Macrocyclization: The Role of a Hydrogen Bond Network in the Quantitative Dimerization of 24-Atom Macrocycles

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1144

2023

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Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory

The journal of physical chemistry letters, 2022-06, Vol.13 (25), p.5698-5702

Janesko, Benjamin G.

2022

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Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations

The Journal of chemical physics, 2022-01, Vol.156 (1), p.014111-014111

Janesko, Benjamin G.

2022

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

Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.5112-5121

Janesko, Benjamin G.

2023

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

The Journal of chemical physics, 2022-10, Vol.157 (15), p.151101-151101

Janesko, Benjamin G.

2022

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Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Molecular physics, 2019-06, Vol.117 (9-12), p.1226-1241

2019

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Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

The Journal of chemical physics, 2009-07, Vol.131 (3), p.034110-034110-9

2009

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Observing Metal-Catalyzed Chemical Reactions in Situ Using Surface-Enhanced Raman Spectroscopy on Pd−Au Nanoshells

Journal of the American Chemical Society, 2008-12, Vol.130 (49), p.16592-16600

2008

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Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4907-4913

2017

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Range Separation and Local Hybridization in Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (49), p.12530-12542

2008

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Practical auxiliary basis implementation of Rung 3.5 functionals

The Journal of chemical physics, 2014-07, Vol.141 (3), p.034103-034103

2014

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

International journal of quantum chemistry, 2022-10, Vol.122 (20), p.n/a

Janesko, Benjamin G.

2022

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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 : PCCP, 2024-02, Vol.26 (8), p.7149-7156

2024

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (16), p.3684-3691

2023

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Modeling interactions between lignocellulose and ionic liquids using DFT-D

Delocalization Error in DFT-Predicted Extreme Long-Range Functionalization of Carbon-Doped Hexagonal Boron Nitride

Replacing hybrid density functional theory: motivation and recent advances

P(O)H to P–OH Tautomerism: A Theoretical and Experimental Study

Generalized gradient approximation model exchange holes for range-separated hybrids

Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations

Long-range-corrected hybrids including random phase approximation correlation

Rung 3.5 density functionals: Another step on Jacob's ladder

Nonempirical Rung 3.5 density functionals from the Lieb-Oxford bound

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

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

Computational and Experimental Evidence for Templated Macrocyclization: The Role of a Hydrogen Bond Network in the Quantitative Dimerization of 24-Atom Macrocycles

Systematically Improvable Generalization of Self-Interaction Corrected Density Functional Theory

Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations

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

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

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

Observing Metal-Catalyzed Chemical Reactions in Situ Using Surface-Enhanced Raman Spectroscopy on Pd−Au Nanoshells

Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry

Range Separation and Local Hybridization in Density Functional Theory

Practical auxiliary basis implementation of Rung 3.5 functionals

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

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

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

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