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Breakthrough potential of emerging research topics based on citation diffusion features

Journal of information science, 2023-10, Vol.49 (5), p.1390-1416

2023

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Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

Crystal growth & design, 2012-05, Vol.12 (5), p.2169-2172

2012

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Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Crystal growth & design, 2018-11, Vol.18 (11), p.6891-6900

2018

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Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7578-759

2012

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Quantifying the Fast Dynamics of HClO in Living Cells by a Fluorescence Probe Capable of Responding to Oxidation and Reduction Events within the Time Scale of Milliseconds

Analytical chemistry (Washington), 2020-10, Vol.92 (19), p.12987-12995

2020

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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

Journal of chemical information and modeling, 2021-06, Vol.61 (6), p.2720-2732

2021

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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Chemical science (Cambridge), 2020-02, Vol.11 (8), p.2200-2214

2020

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Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3733-3742

2011

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A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires

Chinese journal of catalysis, 2010-07, Vol.31 (7), p.739-746

2010

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Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

Angewandte Chemie (International ed.), 2013-03, Vol.52 (11), p.3241-3245

International ed. in English, 2013

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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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Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery”

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4819-4819

2021

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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods† †Electronic supplementary information (ESI) available: Additional computational details, tables of energies, analysis of model convergence, & optimized crystal structures. See DOI: 10.1039/c9sc05689k

Chemical science (Cambridge), 2020-01, Vol.11 (8), p.2200-2214

2020

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The Impact of Carrier Delocalization and Interfacial Electric Field Fluctuations on Organic Photovoltaics

Journal of physical chemistry. C, 2017-12, Vol.121 (48), p.26629-26636

2017

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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Journal of chemical theory and computation, 2024-01, Vol.20 (2), p.799-818

2024

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Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT‑D Accurate Enough?

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2698-2705

2012

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Ultra-low resistance at TTF-TCNQ organic interfaces

Chemical communications (Cambridge, England), 2010-07, Vol.46 (28), p.5133-5135

2010

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Visible-light-responsive copper( ii ) borate photocatalysts with intrinsic midgap states for water splitting

Journal of materials chemistry. A, Materials for energy and sustainability, 2013-01, Vol.1 (5), p.1553-1556

2013

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Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent

The Journal of chemical physics, 2013-08, Vol.139 (8), p.081103-081103

2013

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Accurate and robust molecular crystal modeling using fragment-based electronic structure methods

Topics in current chemistry, 2014, Vol.345, p.59

2014

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Ultra-low resistance at TTF-TCNQ organic interfacesElectronic supplementary information (ESI) available: Detailed description of calculation procedure and raw calculation data from the electronic coupling and reorganization energy calculations. See DOI: 10.1039/c0cc00955e

2010-07

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Conjugated Microporous Polymer‐Derived Porous Hard Carbon as High‐Rate Long‐Life Anode Materials for Lithium Ion Batteries

Energy technology (Weinheim, Germany), 2013-12, Vol.1 (12), p.721-725

2013

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Boron Carbides as Efficient, Metal‐Free, Visible‐Light‐Responsive Photocatalysts

Angewandte Chemie, 2013-03, Vol.125 (11), p.3323-3327

2013

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Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity

Journal of natural gas chemistry, 2012-05, Vol.21 (3), p.302-307

2012

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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals correlated wavefunction methods

Chemical science (Cambridge), 2020-02, Vol.11 (8), p.22-2214

2020

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Breakthrough potential of emerging research topics based on citation diffusion features

Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations

Harnessing Cloud Architecture for Crystal Structure Prediction Calculations

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Quantifying the Fast Dynamics of HClO in Living Cells by a Fluorescence Probe Capable of Responding to Oxidation and Reduction Events within the Time Scale of Milliseconds

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires

Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts

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

Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery”

The Impact of Carrier Delocalization and Interfacial Electric Field Fluctuations on Organic Photovoltaics

Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT‑D Accurate Enough?

Ultra-low resistance at TTF-TCNQ organic interfaces

Visible-light-responsive copper( ii ) borate photocatalysts with intrinsic midgap states for water splitting

Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent

Accurate and robust molecular crystal modeling using fragment-based electronic structure methods

Ultra-low resistance at TTF-TCNQ organic interfacesElectronic supplementary information (ESI) available: Detailed description of calculation procedure and raw calculation data from the electronic coupling and reorganization energy calculations. See DOI: 10.1039/c0cc00955e

Conjugated Microporous Polymer‐Derived Porous Hard Carbon as High‐Rate Long‐Life Anode Materials for Lithium Ion Batteries

Boron Carbides as Efficient, Metal‐Free, Visible‐Light‐Responsive Photocatalysts

Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity

Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals correlated wavefunction methods

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