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

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

International ed. in English, 2022

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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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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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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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Hepatoprotective Effects of Albumin-Encapsulated Nanoparticles of a Curcumin Derivative COP-22 against Lipopolysaccharide/D-Galactosamine-Induced Acute Liver Injury in Mice

International journal of molecular sciences, 2022-04, Vol.23 (9), p.4903

2022

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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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Investigation of the pharmacological treatment patterns of Chinese patients with major depressive disorder under real-world settings using multi-channel sequence analysis

Frontiers in psychiatry, 2023-04, Vol.14, p.1089504

2023

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Microbially Induced Magnesium Carbonate Precipitation and its Potential Application in Combating Desertification

Geomicrobiology journal, 2021-06, Vol.38 (6), p.549-560

2021

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Global Trends in the Distribution of Biogenic Minerals in the Ocean

Journal of geophysical research. Oceans, 2023-02, Vol.128 (2), p.n/a

2023

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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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Concordance of the treatment patterns for major depressive disorders between the Canadian Network for Mood and Anxiety Treatments (CANMAT) algorithm and real-world practice in China

Frontiers in pharmacology, 2022-08, Vol.13, p.954973-954973

2022

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

Automated Active Space Selection with Dipole Moments

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

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

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

Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

Hepatoprotective Effects of Albumin-Encapsulated Nanoparticles of a Curcumin Derivative COP-22 against Lipopolysaccharide/D-Galactosamine-Induced Acute Liver Injury in Mice

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

Investigation of the pharmacological treatment patterns of Chinese patients with major depressive disorder under real-world settings using multi-channel sequence analysis

Microbially Induced Magnesium Carbonate Precipitation and its Potential Application in Combating Desertification

Global Trends in the Distribution of Biogenic Minerals in the Ocean

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

Concordance of the treatment patterns for major depressive disorders between the Canadian Network for Mood and Anxiety Treatments (CANMAT) algorithm and real-world practice in China

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

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