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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

Journal of chemical theory and computation, 2016-10, Vol.12 (10), p.4793-4805

2016

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DFT-based Green's function pathways model for prediction of bridge-mediated electronic coupling

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (46), p.30842-30853

2015

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Electronic coupling through natural amino acids

The Journal of chemical physics, 2015-12, Vol.143 (22), p.225102-225102

2015

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Synthesis of Bioconjugated sym-Pentasubstituted Corannulenes: Experimental and Theoretical Investigations of Supramolecular Architectures

Bioconjugate chemistry, 2014-01, Vol.25 (1), p.115-128

2014

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Heterogeneous Diels-Alder catalysis for biomass-derived aromatic compounds

Green chemistry : an international journal and green chemistry resource : GC, 2017, Vol.19 (15), p.3468-3492

2017

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DFT-based Green's function pathways model for prediction of bridge-mediated electronic couplingElectronic supplementary information (ESI) available: Details of computational methodology and results not shown in main text are available free of charge. See DOI: 10.1039/c5cp01861g

2015-11

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Radical Nature of C‑Lignin

ACS sustainable chemistry & engineering, 2016-10, Vol.4 (10), p.5327-5335

2016

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Coupling and Reactions of 5‑Hydroxyconiferyl Alcohol in Lignin Formation

Journal of agricultural and food chemistry, 2016-06, Vol.64 (23), p.4742-4750

2016

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Coupling of Flavonoid Initiation Sites with Monolignols Studied by Density Functional Theory

ACS sustainable chemistry & engineering, 2021-02, Vol.9 (4), p.1518-1528

2021

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Electronic coupling through natural amino acids

The Journal of chemical physics, 2015-12, Vol.143 (22)

2015

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Electronic coupling through natural amino acids

The Journal of chemical physics, 2015-12, Vol.143 (22)

2015

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Coupling of Flavonoid Initiation Sites with Monolignols Studied by Density Functional Theory

ACS sustainable chemistry & engineering, 2021-01, Vol.9 (4)

2021

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Density Functional Theory Study of Spirodienone Stereoisomers in Lignin

ACS sustainable chemistry & engineering, 2017-08, Vol.5 (8), p.7188-7194

2017

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Iodine‐Catalyzed Isomerization of Dimethyl Muconate

ChemSusChem, 2018-06, Vol.11 (11), p.1768-1780

2018

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Cover Feature: Iodine‐Catalyzed Isomerization of Dimethyl Muconate (ChemSusChem 11/2018)

ChemSusChem, 2018-06, Vol.11 (11), p.1737-1737

2018

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Close covalent contacts: gauging molecular compression in a molecular compression chamber

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (4), p.1379-1384

2014

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A Flexible Grid Framework for Automatic Protein-Ligand Docking

2006 Second IEEE International Conference on e-Science and Grid Computing (e-Science'06), 2006, p.47-47

2006

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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DFT-based Green's function pathways model for prediction of bridge-mediated electronic coupling

Electronic coupling through natural amino acids

Synthesis of Bioconjugated sym-Pentasubstituted Corannulenes: Experimental and Theoretical Investigations of Supramolecular Architectures

Heterogeneous Diels-Alder catalysis for biomass-derived aromatic compounds

DFT-based Green's function pathways model for prediction of bridge-mediated electronic couplingElectronic supplementary information (ESI) available: Details of computational methodology and results not shown in main text are available free of charge. See DOI: 10.1039/c5cp01861g

Radical Nature of C‑Lignin

Coupling and Reactions of 5‑Hydroxyconiferyl Alcohol in Lignin Formation

Coupling of Flavonoid Initiation Sites with Monolignols Studied by Density Functional Theory

Electronic coupling through natural amino acids

Electronic coupling through natural amino acids

Coupling of Flavonoid Initiation Sites with Monolignols Studied by Density Functional Theory

Density Functional Theory Study of Spirodienone Stereoisomers in Lignin

Iodine‐Catalyzed Isomerization of Dimethyl Muconate

Cover Feature: Iodine‐Catalyzed Isomerization of Dimethyl Muconate (ChemSusChem 11/2018)

Close covalent contacts: gauging molecular compression in a molecular compression chamber

A Flexible Grid Framework for Automatic Protein-Ligand Docking

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