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Perspective: Kohn-Sham density functional theory descending a staircase

The Journal of chemical physics, 2016-10, Vol.145 (13), p.130901-130901

2016

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MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

Journal of chemical theory and computation, 2016-03, Vol.12 (3), p.1280-1293

2016

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MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Chemical science (Cambridge), 2016-01, Vol.7 (8), p.5032-5051

2016

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Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Proceedings of the National Academy of Sciences - PNAS, 2017-08, Vol.114 (32), p.8487-8492

2017

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Fast Feature Extraction Method for Brillouin Scattering Spectrum of OPGW Optical Cable Based on BOTDR

Sensors (Basel, Switzerland), 2023-09, Vol.23 (19), p.8166

2023

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Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.12146-12160

2015

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An SNR Enhancement Method for Φ-OTDR Vibration Signals Based on the PCA-VSS-NLMS Algorithm

Sensors (Basel, Switzerland), 2024-07, Vol.24 (13), p.4340

2024

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Oxidation State 10 Exists

Angewandte Chemie (International ed.), 2016-07, Vol.55 (31), p.9004-9006

International ed. in English, 2016

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Weighted Averaging Scheme and Local Atomic Descriptor for pK a Prediction Based on Density Functional Theory

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.271-286

2018

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General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.450-462

2021

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Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.424-435

2019

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Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3955-3967

2019

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Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets

Journal of chemical theory and computation, 2017-12, Vol.13 (12), p.6290-6300

2017

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Heuristic Routing Algorithms for Time-Sensitive Networks in Smart Factories

Sensors (Basel, Switzerland), 2022-05, Vol.22 (11), p.4153

2022

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Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.271-286

2018

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Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials

Journal of chemical theory and computation, 2020-11, Vol.16 (11), p.6926-6937

2020

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Isolation, Characterization, and Anti-Idiopathic Pulmonary Fibrosis Activity of a Fucoidan from Costaria costata

Molecules (Basel, Switzerland), 2023-05, Vol.28 (11), p.4343

2023

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Aromatic thioketone-mediated radical polymerization of methacrylates and the preparation of amphiphilic quasi -block copolymers

Polymer chemistry, 2020-05, Vol.11 (18), p.3251-3259

2020

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Generation of Tautomers Using Micro-p Ka's

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2672-2689

2019

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Tartary Buckwheat ( Fagopyrum tataricum ) NAC Transcription Factors FtNAC16 Negatively Regulates of Pod Cracking and Salinity Tolerant in Arabidopsis

International journal of molecular sciences, 2021-03, Vol.22 (6), p.3197

2021

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Correction to “Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States”

Journal of chemical theory and computation, 2019-10, Vol.15 (10), p.5758-5758

2019

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Generation of Tautomers Using Micro-p K a 's

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2672-2689

2019

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Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3489-3498

2020

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Stimulus-Responsive Hydrogels as Drug Delivery Systems for Inflammation Targeted Therapy

Advanced science, 2024-01, Vol.11 (1), p.e2306152-n/a

2024

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On the Upper Limits of Oxidation States in Chemistry

Angewandte Chemie (International ed.), 2018-03, Vol.57 (12), p.3242-3245

International ed. in English, 2018

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Perspective: Kohn-Sham density functional theory descending a staircase

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Fast Feature Extraction Method for Brillouin Scattering Spectrum of OPGW Optical Cable Based on BOTDR

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals

An SNR Enhancement Method for Φ-OTDR Vibration Signals Based on the PCA-VSS-NLMS Algorithm

Oxidation State 10 Exists

Weighted Averaging Scheme and Local Atomic Descriptor for pK a Prediction Based on Density Functional Theory

General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes

Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics

Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets

Heuristic Routing Algorithms for Time-Sensitive Networks in Smart Factories

Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory

Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials

Isolation, Characterization, and Anti-Idiopathic Pulmonary Fibrosis Activity of a Fucoidan from Costaria costata

Aromatic thioketone-mediated radical polymerization of methacrylates and the preparation of amphiphilic quasi -block copolymers

Generation of Tautomers Using Micro-p Ka's

Tartary Buckwheat ( Fagopyrum tataricum ) NAC Transcription Factors FtNAC16 Negatively Regulates of Pod Cracking and Salinity Tolerant in Arabidopsis

Correction to “Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States”

Generation of Tautomers Using Micro-p K a 's

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis

Stimulus-Responsive Hydrogels as Drug Delivery Systems for Inflammation Targeted Therapy

On the Upper Limits of Oxidation States in Chemistry

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