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Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

Biophysical journal, 2016-06, Vol.110 (12), p.2618-2629

2016

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Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

Chemical science (Cambridge), 2021-04, Vol.12 (13), p.497-498

2021

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Highly Efficient and Diastereoselective Gold(I)-Catalyzed Synthesis of Tertiary Amines from Secondary Amines and Alkynes: Substrate Scope and Mechanistic Insights

Chemistry : a European journal, 2011-11, Vol.17 (46), p.12932-12945

2011

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Automated Active Space Selection with Dipole Moments

Journal of chemical theory and computation, 2023-05, Vol.19 (9), p.2469-2483

2023

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Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2017-2025

2018

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A Long‐Circulating Vector for Aptamers Based upon Polyphosphodiester‐Backboned Molecular Brushes

Angewandte Chemie (International ed.), 2022-10, Vol.61 (41), p.e202204576-n/a

International ed. in English, 2022

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Excitation spectra of retinal by multiconfiguration pair-density functional theory

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (10), p.7265-7276

2018

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State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (10), p.2100-2106

2019

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Kinetics and mechanism of halide exchange in reactions of CpRu(PPh3)2Cl with alkyl halides: evidence for radical pairs

New journal of chemistry, 2023-11, Vol.47 (46), p.21404-21410

2023

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Targeting oncogenic KRAS with molecular brush-conjugated antisense oligonucleotides

Proceedings of the National Academy of Sciences - PNAS, 2022-07, Vol.119 (29), p.e2113180119

2022

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Nature of the 1 1 B u and 2 1 A g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Journal of chemical theory and computation, 2019-08, Vol.15 (8), p.4591-4601

2019

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Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

Physical chemistry chemical physics : PCCP, 2018-12, Vol.20 (48), p.30209-30218

2018

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Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1915-1923

2019

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JCTC Early Career Board Selects

Journal of chemical theory and computation, 2024-07, Vol.20 (14), p.5785-5787

2024

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Mechanism of halide exchange in reactions of CpRu(PPh3)2Cl with haloalkanes

New journal of chemistry, 2022-04, Vol.46 (14), p.6603-6608

2022

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A mechanistic study on the cellular uptake, intracellular trafficking, and antisense gene regulation of bottlebrush polymer-conjugated oligonucleotides

RSC chemical biology, 2023-02, Vol.4 (2), p.138-145

2023

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Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods

Methods in cell biology, 2017, Vol.142, p.173-186

2017

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A Long‐Circulating Vector for Aptamers Based upon Polyphosphodiester‐Backboned Molecular Brushes

Angewandte Chemie, 2022-10, Vol.134 (41), p.n/a

2022

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The Predicted Ensemble of Low-Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists

ChemMedChem, 2015-04, Vol.10 (4), p.650-661

2015

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Computational predictions of corroles as a class of Hsp90 inhibitors

Molecular bioSystems, 2015-01, Vol.11 (11), p.2907-2914

2015

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Electronic Structures of Group 9 Metallocorroles with Axial Ammines

Inorganic chemistry, 2011-02, Vol.50 (3), p.764-770

2011

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Correction: Kinetics and mechanism of halide exchange in reactions of CpRu(PPh3)2Cl with alkyl halides: evidence for radical pairs

New journal of chemistry, 2024-01, Vol.48 (1), p.417-417

2024

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Correction: Kinetics and mechanism of halide exchange in reactions of CpRu(PPh)Cl with alkyl halides: evidence for radical pairs

New journal of chemistry, 2023-12, Vol.48 (1), p.417-417

2023

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Correction: Kinetics and mechanism of halide exchange in reactions of CpRu(PPh 3 ) 2 Cl with alkyl halides: evidence for radical pairs

New journal of chemistry, 2023-12, Vol.48 (1), p.417-417

2023

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Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Journal of chemical theory and computation, 2019-08, Vol.15 (8), p.4591-4601

2019

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Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

Highly Efficient and Diastereoselective Gold(I)-Catalyzed Synthesis of Tertiary Amines from Secondary Amines and Alkynes: Substrate Scope and Mechanistic Insights

Automated Active Space Selection with Dipole Moments

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

A Long‐Circulating Vector for Aptamers Based upon Polyphosphodiester‐Backboned Molecular Brushes

Excitation spectra of retinal by multiconfiguration pair-density functional theory

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

Kinetics and mechanism of halide exchange in reactions of CpRu(PPh3)2Cl with alkyl halides: evidence for radical pairs

Targeting oncogenic KRAS with molecular brush-conjugated antisense oligonucleotides

Nature of the 1 1 B u and 2 1 A g Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

JCTC Early Career Board Selects

Mechanism of halide exchange in reactions of CpRu(PPh3)2Cl with haloalkanes

A mechanistic study on the cellular uptake, intracellular trafficking, and antisense gene regulation of bottlebrush polymer-conjugated oligonucleotides

Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods

A Long‐Circulating Vector for Aptamers Based upon Polyphosphodiester‐Backboned Molecular Brushes

The Predicted Ensemble of Low-Energy Conformations of Human Somatostatin Receptor Subtype 5 and the Binding of Antagonists

Computational predictions of corroles as a class of Hsp90 inhibitors

Electronic Structures of Group 9 Metallocorroles with Axial Ammines

Correction: Kinetics and mechanism of halide exchange in reactions of CpRu(PPh3)2Cl with alkyl halides: evidence for radical pairs

Correction: Kinetics and mechanism of halide exchange in reactions of CpRu(PPh)Cl with alkyl halides: evidence for radical pairs

Correction: Kinetics and mechanism of halide exchange in reactions of CpRu(PPh 3 ) 2 Cl with alkyl halides: evidence for radical pairs

Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

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