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Potassium salts of para-aromatic dicarboxylates as the highly efficient organic anodes for low-cost K-ion batteries

Nano energy, 2017-03, Vol.33, p.350-355

2017

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Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction

RSC advances, 2021-05, Vol.11 (28), p.1748-17412

2021

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Surface alloy engineering in 2D trigonal lattice: giant Rashba spin splitting and two large topological gaps

New journal of physics, 2018-02, Vol.20 (2), p.23041

2018

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Single layer of MX3 (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (28), p.18665-18669

2015

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Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Nano letters, 2010-12, Vol.10 (12), p.4830-4838

2010

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Liquid water simulations with the density fragment interaction approach

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7700-7709

2012

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Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction

Crystal growth & design, 2020-12, Vol.20 (12), p.7874-7881

2020

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Organic Potassium Terephthalate (K2C8H4O4) with Stable Lattice Structure Exhibits Excellent Cyclic and Rate Capability in Li-ion Batteries

Electrochimica acta, 2016-12, Vol.222, p.1086-1093

2016

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Green Mechanochemical Strategy for the Discovery and Selective Preparation of Polymorphs of Active Pharmaceutical Ingredient γ‑Aminobutyric Acid (GABA)

ACS sustainable chemistry & engineering, 2020-11, Vol.8 (45), p.16781-16790

2020

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Virtual coformer screening by a combined machine learning and physics-based approach

CrystEngComm, 2021-09, Vol.23 (35), p.639-644

2021

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Crystal Energy Landscape of Nifedipine by Experiment and Computer Prediction

Crystal growth & design, 2022-02, Vol.22 (2), p.1365-1370

2022

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Single layer of MX sub(3) (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

Physical chemistry chemical physics : PCCP, 2015-07, Vol.17 (28), p.18665-18669

2015

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Single layer of MX 3 (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

Physical chemistry chemical physics : PCCP, 2015, Vol.17 (28), p.18665-18669

2015

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Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Crystal growth & design, 2020-08, Vol.20 (8), p.5211-5224

2020

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Self-consistent field for fragmented quantum mechanical model of large molecular systems

Journal of computational chemistry, 2016-01, Vol.37 (3), p.321-326

2016

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Cocrystal Synthesis through Crystal Structure Prediction

Molecular pharmaceutics, 2023-07, Vol.20 (7), p.3380-3392

2023

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Computing pK a Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4257-4265

2013

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Additive and Photochemical Manufacturing of Copper

Scientific reports, 2016-12, Vol.6 (1), p.39584-39584, Article 39584

2016

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Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4257-4265

2013

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Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

Journal of computational chemistry, 2013-10, Vol.34 (27), p.2380-2388

2013

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Photochemical Copper Coating on 3D Printed Thermoplastics

Scientific reports, 2016-08, Vol.6 (1), p.31188-31188, Article 31188

2016

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Computing p K a Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4257-4265

2013

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Liquid water simulations with the density fragment interaction approachElectronic supplementary information (ESI) available: The water dimer conformations used to fit the current FFP parameters and the DCD trajectory from 50 ps water simulations. See DOI: 10.1039/c2cp23714h

2012-05

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Model and empirical study on some collaboration networks

Physica A, 2006-02, Vol.360 (2), p.599-616

2006

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Densities, Viscosities and Refractive Indices for Binary Mixtures of Diethyl Carbonate with Fatty Acid Ethyl Esters

Journal of solution chemistry, 2023-09, Vol.52 (9), p.1048-1065

2023

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Potassium salts of para-aromatic dicarboxylates as the highly efficient organic anodes for low-cost K-ion batteries

Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction

Surface alloy engineering in 2D trigonal lattice: giant Rashba spin splitting and two large topological gaps

Single layer of MX3 (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

Nearly Free Electron Superatom States of Carbon and Boron Nitride Nanotubes

Liquid water simulations with the density fragment interaction approach

Polymorphism of Piroxicam: New Polymorphs by Melt Crystallization and Crystal Structure Prediction

Organic Potassium Terephthalate (K2C8H4O4) with Stable Lattice Structure Exhibits Excellent Cyclic and Rate Capability in Li-ion Batteries

Green Mechanochemical Strategy for the Discovery and Selective Preparation of Polymorphs of Active Pharmaceutical Ingredient γ‑Aminobutyric Acid (GABA)

Virtual coformer screening by a combined machine learning and physics-based approach

Crystal Energy Landscape of Nifedipine by Experiment and Computer Prediction

Single layer of MX sub(3) (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

Single layer of MX 3 (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin

Self-consistent field for fragmented quantum mechanical model of large molecular systems

Cocrystal Synthesis through Crystal Structure Prediction

Computing pK a Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

Additive and Photochemical Manufacturing of Copper

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

Photochemical Copper Coating on 3D Printed Thermoplastics

Computing p K a Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

Liquid water simulations with the density fragment interaction approachElectronic supplementary information (ESI) available: The water dimer conformations used to fit the current FFP parameters and the DCD trajectory from 50 ps water simulations. See DOI: 10.1039/c2cp23714h

Model and empirical study on some collaboration networks

Densities, Viscosities and Refractive Indices for Binary Mixtures of Diethyl Carbonate with Fatty Acid Ethyl Esters

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