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Unravelling Chemical Interactions with Principal Interacting Orbital Analysis

Chemistry : a European journal, 2018-07, Vol.24 (38), p.9639-9650

2018

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Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction

Wiley interdisciplinary reviews. Computational molecular science, 2020-11, Vol.10 (6), p.e1469-n/a

2020

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Accurate Analysis of Anisotropic Carrier Mobility and Structure-property Relationships in Organic BOXD Crystalline Materials

Frontiers in chemistry, 2021-11, Vol.9, p.775747-775747

2021

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Principal interacting spin orbital: understanding the fragment interactions in open-shell systems

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (18), p.176-186

2020

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An efficient Bayesian kinetic lumping algorithm to identify metastable conformational states via Gibbs sampling

The Journal of chemical physics, 2018-08, Vol.149 (7), p.072337-072337

2018

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An [Au13]5+ Approach to the Study of Gold Nanoclusters

Inorganic chemistry, 2016-11, Vol.55 (21), p.11348-11353

2016

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Beyond the Nucleophilic Role of Metal–Boryl Complexes in Borylation Reactions

ACS catalysis, 2021-05, Vol.11 (9), p.5061-5068

2021

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Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates

Topics in catalysis, 2022-02, Vol.65 (1-4), p.472-480

2022

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A deep learning framework to predict binding preference of RNA constituents on protein surface

Nature communications, 2019-10, Vol.10 (1), p.4941-13, Article 4941

2019

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RPnet: a reverse-projection-based neural network for coarse-graining metastable conformational states for protein dynamics

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1462-1474

2022

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Marriage of High‐Throughput Gradient Surface Generation With Statistical Learning for the Rational Design of Functionalized Biomaterials

Advanced materials (Weinheim), 2023-12, Vol.35 (49), p.e2303253-n/a

2023

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Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement

PLoS computational biology, 2015-07, Vol.11 (7), p.e1004404-e1004404

2015

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TAPS: A traveling-salesman based automated path searching method for functional conformational changes of biological macromolecules

The Journal of chemical physics, 2019-03, Vol.150 (12), p.124105-124105

2019

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Cobalt(I) Pincer Complexes: Four‐ versus Five‐Coordination

European journal of inorganic chemistry, 2022-08, Vol.2022 (22), p.n/a

2022

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Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems

The Journal of chemical physics, 2017-07, Vol.147 (4), p.044112-044112

2017

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Inter-ligand delocalisations in transition metal complexes containing multiple non-innocent ligands

Dalton transactions : an international journal of inorganic chemistry, 2019-10, Vol.48 (39), p.1481-1487

2019

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Modular bonding picture for aromatic borometallic molecular wheels

Theoretical chemistry accounts, 2020, Vol.139 (1), Article 14

2020

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Catalytic Enantioselective Intermolecular Desymmetrization of Azetidines

Journal of the American Chemical Society, 2015-05, Vol.137 (18), p.5895-5898

2015

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Donor polymer based on alkylthiophene side chains for efficient non-fullerene organic solar cells: insights into fluorination and side chain effects on polymer aggregation and blend morphology

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (46), p.23270-23277

2018

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Microsecond timescale MD simulations at the transition state of PmHMGR predict remote allosteric residues

Chemical science (Cambridge), 2021-04, Vol.12 (18), p.6413-6418

2021

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Unexpected Electronic Behavior of Organic Azide and Metal‐Carbyne in Their 1,3‐Dipolar Cycloaddition Reaction

Chinese journal of chemistry, 2020-12, Vol.38 (12), p.1565-1570

2020

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A fast parallel clustering algorithm for molecular simulation trajectories

Journal of computational chemistry, 2013-01, Vol.34 (2), p.95-104

2013

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Electron counting approach to the structure and bonding of sandwiched low dimensional palladium clusters

Journal of organometallic chemistry, 2015-09, Vol.792, p.93-101

2015

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Carboxylate substitution position influencing polymer properties and enabling non-fullerene organic solar cells with high open circuit voltage and low voltage loss

Journal of materials chemistry. A, Materials for energy and sustainability, 2018, Vol.6 (35), p.16874-16881

2018

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Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

The Journal of chemical physics, 2015-08, Vol.143 (5), p.054110-054110

2015

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Unravelling Chemical Interactions with Principal Interacting Orbital Analysis

Principal interacting orbital: A chemically intuitive method for deciphering bonding interaction

Accurate Analysis of Anisotropic Carrier Mobility and Structure-property Relationships in Organic BOXD Crystalline Materials

Principal interacting spin orbital: understanding the fragment interactions in open-shell systems

An efficient Bayesian kinetic lumping algorithm to identify metastable conformational states via Gibbs sampling

An [Au13]5+ Approach to the Study of Gold Nanoclusters

Beyond the Nucleophilic Role of Metal–Boryl Complexes in Borylation Reactions

Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates

A deep learning framework to predict binding preference of RNA constituents on protein surface

RPnet: a reverse-projection-based neural network for coarse-graining metastable conformational states for protein dynamics

Marriage of High‐Throughput Gradient Surface Generation With Statistical Learning for the Rational Design of Functionalized Biomaterials

Markov State Models Reveal a Two-Step Mechanism of miRNA Loading into the Human Argonaute Protein: Selective Binding followed by Structural Re-arrangement

TAPS: A traveling-salesman based automated path searching method for functional conformational changes of biological macromolecules

Cobalt(I) Pincer Complexes: Four‐ versus Five‐Coordination

Path lumping: An efficient algorithm to identify metastable path channels for conformational dynamics of multi-body systems

Inter-ligand delocalisations in transition metal complexes containing multiple non-innocent ligands

Modular bonding picture for aromatic borometallic molecular wheels

Catalytic Enantioselective Intermolecular Desymmetrization of Azetidines

Donor polymer based on alkylthiophene side chains for efficient non-fullerene organic solar cells: insights into fluorination and side chain effects on polymer aggregation and blend morphology

Microsecond timescale MD simulations at the transition state of PmHMGR predict remote allosteric residues

Unexpected Electronic Behavior of Organic Azide and Metal‐Carbyne in Their 1,3‐Dipolar Cycloaddition Reaction

A fast parallel clustering algorithm for molecular simulation trajectories

Electron counting approach to the structure and bonding of sandwiched low dimensional palladium clusters

Carboxylate substitution position influencing polymer properties and enabling non-fullerene organic solar cells with high open circuit voltage and low voltage loss

Reference interaction site model with hydrophobicity induced density inhomogeneity: An analytical theory to compute solvation properties of large hydrophobic solutes in the mixture of polyatomic solvent molecules

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