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Anticancer activity profiling of parthenolide analogs generated via P450-mediated chemoenzymatic synthesis

Bioorganic & medicinal chemistry, 2018-04, Vol.26 (7), p.1365-1373

2018

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Energy and Momentum Distribution of Surface Plasmon-Induced Hot Carriers Isolated via Spatiotemporal Separation

ACS nano, 2021-12, Vol.15 (12), p.19559-19569

2021

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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, 2023-07, Vol.14 (29), p.6522-6531

2023

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Long-range-corrected Rung 3.5 density functional approximations

The Journal of chemical physics, 2018-03, Vol.148 (10), p.104112-104112

2018

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Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

The Journal of chemical physics, 2020-10, Vol.153 (16), p.164101-164101

2020

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Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game

The journal of physical chemistry letters, 2017-09, Vol.8 (17), p.4314-4318

2017

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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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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, 2023-12, Vol.19 (24), p.9102-9117

2023

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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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M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4804-4815

2019

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

Journal of the American Chemical Society, 2024-03, Vol.146 (10), p.6721-6732

2024

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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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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, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-11, Vol.127 (46), p.9695-9704

2023

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How far do electrons delocalize?

The Journal of chemical physics, 2014-10, Vol.141 (14), p.144104-144104

2014

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Quantifying solvated electrons' delocalization

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (28), p.18305-18317

2015

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M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases

The journal of physical chemistry letters, 2020-04, Vol.11 (8), p.3045-3050

2020

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High Fill Factor and Open Circuit Voltage in Organic Photovoltaic Cells with Diindenoperylene as Donor Material

Advanced functional materials, 2010-12, Vol.20 (24), p.4295-4303

2010

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Electron Delocalization Range in Atoms and on Molecular Surfaces

Journal of chemical theory and computation, 2016-07, Vol.12 (7), p.3185-3194

2016

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Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

The journal of physical chemistry letters, 2014-03, Vol.5 (6), p.953-958

2014

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Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy

The Journal of chemical physics, 2014-11, Vol.141 (18), p.184108-184108

2014

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Metal-to-Acceptor Charge Transfer through a Molecular Spacer Layer

Journal of physical chemistry. C, 2011-09, Vol.115 (35), p.17503-17507

2011

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ALD‐Coated Mesoporous Iridium‐Titanium Mixed Oxides: Maximizing Iridium Utilization for an Outstanding OER Performance

Advanced materials interfaces, 2022-02, Vol.9 (6), p.n/a

2022

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A High Molecular Weight Donor for Electron Injection Interlayers on Metal Electrodes

Chemphyschem, 2009-12, Vol.10 (17), p.2947-2954

2009

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LIGHT SCATTERING FROM SIMPLE DENSE FLUIDS

Simple Dense Fluids, 1968, p.111-118

1968

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Anticancer activity profiling of parthenolide analogs generated via P450-mediated chemoenzymatic synthesis

Energy and Momentum Distribution of Surface Plasmon-Induced Hot Carriers Isolated via Spatiotemporal Separation

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

Long-range-corrected Rung 3.5 density functional approximations

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

Practical Density Functionals beyond the Overdelocalization–Underbinding Zero-Sum Game

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

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

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

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

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

Practical auxiliary basis implementation of Rung 3.5 functionals

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

How far do electrons delocalize?

Quantifying solvated electrons' delocalization

M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases

High Fill Factor and Open Circuit Voltage in Organic Photovoltaic Cells with Diindenoperylene as Donor Material

Electron Delocalization Range in Atoms and on Molecular Surfaces

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

Quantum, classical, and hybrid QM/MM calculations in solution: general implementation of the ddCOSMO linear scaling strategy

Metal-to-Acceptor Charge Transfer through a Molecular Spacer Layer

ALD‐Coated Mesoporous Iridium‐Titanium Mixed Oxides: Maximizing Iridium Utilization for an Outstanding OER Performance

A High Molecular Weight Donor for Electron Injection Interlayers on Metal Electrodes

LIGHT SCATTERING FROM SIMPLE DENSE FLUIDS

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