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Fast periodic Gaussian density fitting by range separation

The Journal of chemical physics, 2021-04, Vol.154 (13), p.131104-131104

2021

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Electrochemically mediated carbon dioxide separation with quinone chemistry in salt-concentrated aqueous media

Nature communications, 2020-05, Vol.11 (1), p.2278-11, Article 2278

2020

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Polymers with Side Chain Porosity for Ultrapermeable and Plasticization Resistant Materials for Gas Separations

Advanced materials (Weinheim), 2019-05, Vol.31 (21), p.e1807871-n/a

2019

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Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

The Journal of chemical physics, 2021-09, Vol.155 (12), p.124106-124106

2021

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Robust gold nanorods stabilized by bidentate N-heterocyclic-carbene-thiolate ligands

Nature chemistry, 2019-01, Vol.11 (1), p.57

2019

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Photoswitchable Sol–Gel Transitions and Catalysis Mediated by Polymer Networks with Coumarin‐Decorated Cu24L24 Metal–Organic Cages as Junctions

Angewandte Chemie (International ed.), 2020-02, Vol.59 (7), p.2784-2792

International ed. in English, 2020

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σ-SCF: A direct energy-targeting method to mean-field excited states

The Journal of chemical physics, 2017-12, Vol.147 (21), p.214104-214104

2017

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Incremental embedding: A density matrix embedding scheme for molecules

The Journal of chemical physics, 2018-11, Vol.149 (19), p.194108-194108

2018

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Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

The Journal of chemical physics, 2022-11, Vol.157 (17), p.174112-174112

2022

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An N‐Heterocyclic‐Carbene‐Derived Distonic Radical Cation

Angewandte Chemie International Edition, 2020-03, Vol.59 (10), p.3952-3955

International ed. in English, 2020

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Half-Projected σ Self-Consistent Field For Electronic Excited States

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.2954-2965

2019

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Correlation-Consistent Gaussian Basis Sets for Solids Made Simple

Journal of chemical theory and computation, 2022-03, Vol.18 (3), p.1595-1606

2022

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Atom-Based Bootstrap Embedding For Molecules

The journal of physical chemistry letters, 2019-10, Vol.10 (20), p.6368-6374

2019

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Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals?

The journal of physical chemistry letters, 2023-11, Vol.14 (46), p.10435-10441

2023

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Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3335-3347

2021

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Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory

The journal of physical chemistry letters, 2022-08, Vol.13 (32), p.7497-7503

2022

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Bootstrap Embedding For Large Molecular Systems

Journal of chemical theory and computation, 2020-08, Vol.16 (8), p.5035-5046

2020

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Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (10), p.6801-6808

2015

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Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5374-5381

2022

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Performance of Bootstrap Embedding for long-range interactions and 2D systems

Molecular physics, 2017-09, Vol.115 (17-18), p.2242-2253

2017

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Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

The Journal of chemical physics, 2024-07, Vol.161 (1)

2024

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Bootstrap Embedding for Molecules

Journal of chemical theory and computation, 2019-08, Vol.15 (8), p.4497-4506

2019

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Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals

Journal of chemical theory and computation, 2024-01, Vol.20 (1), p.134-142

2024

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Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy

Journal of chemical theory and computation, 2023-07, Vol.19 (14), p.4510-4519

2023

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Clinical Characteristics and Antibiotic Resistance of Mycoplasma Pneumoniae Pneumonia in Hospitalized Chinese Children

Combinatorial chemistry & high throughput screening, 2018-01, Vol.21 (10), p.749

2018

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Fast periodic Gaussian density fitting by range separation

Electrochemically mediated carbon dioxide separation with quinone chemistry in salt-concentrated aqueous media

Polymers with Side Chain Porosity for Ultrapermeable and Plasticization Resistant Materials for Gas Separations

Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions

Robust gold nanorods stabilized by bidentate N-heterocyclic-carbene-thiolate ligands

Photoswitchable Sol–Gel Transitions and Catalysis Mediated by Polymer Networks with Coumarin‐Decorated Cu24L24 Metal–Organic Cages as Junctions

σ-SCF: A direct energy-targeting method to mean-field excited states

Incremental embedding: A density matrix embedding scheme for molecules

Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

An N‐Heterocyclic‐Carbene‐Derived Distonic Radical Cation

Half-Projected σ Self-Consistent Field For Electronic Excited States

Correlation-Consistent Gaussian Basis Sets for Solids Made Simple

Atom-Based Bootstrap Embedding For Molecules

Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals?

Accurate Electronic Excitation Energies in Full-Valence Active Space via Bootstrap Embedding

Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory

Bootstrap Embedding For Large Molecular Systems

Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters

Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal

Performance of Bootstrap Embedding for long-range interactions and 2D systems

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

Bootstrap Embedding for Molecules

Toward Linear Scaling Auxiliary-Field Quantum Monte Carlo with Local Natural Orbitals

Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy

Clinical Characteristics and Antibiotic Resistance of Mycoplasma Pneumoniae Pneumonia in Hospitalized Chinese Children

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