Pilsun Yoo
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View article: Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset
Collection: TD-DFT and EOM-CCSD Calculations for the GDB-9-Ex Dataset Open
View article: Impact of Oxygen and Methyl Functional Groups on Intermolecular Bridge Formation and Mesophase Pitch Stabilization
Impact of Oxygen and Methyl Functional Groups on Intermolecular Bridge Formation and Mesophase Pitch Stabilization Open
View article: Molecular origin of viscoelasticity and influence of methylation in mesophase pitch
Molecular origin of viscoelasticity and influence of methylation in mesophase pitch Open
View article: Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules
Scaling Ensembles of Data-Intensive Quantum Chemical Calculations for Millions of Molecules Open
Deep learning models are efficient computational tools that can accelerate the inverse design of molecules with desired functional properties by generating predictions at a fraction of the time required by traditional quantum chemical appr…
View article: Molecular Origin of Viscoelasticity and Influence of Methylation in Mesophase Pitch
Molecular Origin of Viscoelasticity and Influence of Methylation in Mesophase Pitch Open
The viscoelastic and thermomechanical properties of pitches are responsible for their melt- spinning behavior, a critical step for manufacturing high-performance pitch-based carbon fibers. Here, we systematically explore the impact of meth…
View article: Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics
Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics Open
View article: GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset.
GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset. Open
This dataset contains data-intensive quantum chemical electronic structure calculations for 80,593 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first princip…
View article: GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. Open
This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first prin…
View article: Biochar Data into Structure: A Methodology for Generating Large-Scale Atomistic Representations
Biochar Data into Structure: A Methodology for Generating Large-Scale Atomistic Representations Open
View article: Deep learning workflow for the inverse design of molecules with specific optoelectronic properties
Deep learning workflow for the inverse design of molecules with specific optoelectronic properties Open
View article: Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules
Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules Open
View article: Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules
Two excited-state datasets for quantum chemical UV-vis spectra of organic molecules Open
We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on o…
View article: Multiple redox mechanisms for water-gas shift reaction on Fe3O4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study
Multiple redox mechanisms for water-gas shift reaction on Fe3O4 (1 1 1) surface: A density functional theory and mean-field microkinetic modeling study Open
View article: High-pressure and temperature neural network reactive force field for energetic materials
High-pressure and temperature neural network reactive force field for energetic materials Open
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive compared with electronic structure calculations and allow for simulations of…
View article: GDB-9-Ex and ORNL_AISD-Ex: Two open-source datasets for quantum chemical UV-vis electronic excitation spectra of organic molecules
GDB-9-Ex and ORNL_AISD-Ex: Two open-source datasets for quantum chemical UV-vis electronic excitation spectra of organic molecules Open
We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on o…
View article: GDB-9-Ex and ORNL_AISD-Ex: Two open-source datasets for quantum chemical UV-vis electronic excitation spectra of organic molecules
GDB-9-Ex and ORNL_AISD-Ex: Two open-source datasets for quantum chemical UV-vis electronic excitation spectra of organic molecules Open
We present two open-source datasets that provide time-dependent density-functional tight-binding (TD-DFTB) electronic excitation spectra of organic molecules. These datasets represent predictions of UV-vis absorption spectra performed on o…
View article: High Pressure and Temperature Neural Network Reactive Force Field for Energetic Materials
High Pressure and Temperature Neural Network Reactive Force Field for Energetic Materials Open
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations o…
View article: Supplementary Material for GDB-9-Ex
Supplementary Material for GDB-9-Ex Open
This dataset provides supplementary material for the previously published dataset GDB-9-Ex (1), which is available at the following website: https://www.osti.gov/dataexplorer/biblio/dataset/1890227 The dataset contains a file called "gdb9_…
View article: ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules
ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules Open
We performed calculations of electronic excitation energies and associated oscillator strengths based on the time-dependent density-functional tight-binding (TD-DFTB) method [1]. The SMILES (Simplified molecular-input line-entry system) st…
View article: ORNL_AISD_DL-HLgap
ORNL_AISD_DL-HLgap Open
This dataset provides supplementary molecular dataset of "Deep Learning Workflow for the Inverse Design of Molecules with Specific Optoelectronic Properties". The dataset comprises three main directories such as "GDB-9_dataset", "Low_HL_Ga…
View article: Supplementary Material for ORNL_AISD-Ex
Supplementary Material for ORNL_AISD-Ex Open
This dataset provides supplementary material for the previously published dataset ORNL_AISD-Ex (1), which is available at the following website: https://www.osti.gov/biblio/1907919 The dates comprises one compressed folder called "ornl_ais…
View article: Large-Scale Atomistic Model Construction of Subbituminous and Bituminous Coals for Solvent Extraction Simulations with Reactive Molecular Dynamics
Large-Scale Atomistic Model Construction of Subbituminous and Bituminous Coals for Solvent Extraction Simulations with Reactive Molecular Dynamics Open
View article: GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules
GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules Open
GDB-9-Ex: Quantum chemical prediction of UV/Vis absorption spectra for GDB-9 molecules Massimiliano Lupo Pasini, Pilsun Yoo, Kshitij Mehta, Stephan Irle Python, GDB-9, Time-Dependent Density-Functional Tight-Binding (TD-DFTB), Predicting E…
View article: AISD HOMO-LUMO
AISD HOMO-LUMO Open
Molecules with HOMO-LUMO gap calculated using DFTB. The molecules are a subset of a dataset generated for previous work (https://www.biorxiv.org/content/10.1101/2021.12.10.471928v1), which augmented the Enamine REAL database (https://enami…
View article: Catalytic Light Alkanes Conversion through Anaerobic Ammodehydrogenation
Catalytic Light Alkanes Conversion through Anaerobic Ammodehydrogenation Open
Catalytic transformation of light alkanes could have considerable practical value, yet remains one of the most challenging areas in catalysis research due to the inertness of the C–H bond. Here, we proposed an efficient ammodehydrogenation…
View article: Neural network reactive force field for C, H, N, and O systems
Neural network reactive force field for C, H, N, and O systems Open
Reactive force fields have enabled an atomic level description of a wide range of phenomena, from chemistry at extreme conditions to the operation of electrochemical devices and catalysis. While significant insight and semi-quantitative un…
View article: INVESTIGATION OF CHEMISTRY IN MATERIALS USING FIRST-PRINCIPLES METHODS AND MACHINE LEARNING FORCE FIELDS
INVESTIGATION OF CHEMISTRY IN MATERIALS USING FIRST-PRINCIPLES METHODS AND MACHINE LEARNING FORCE FIELDS Open
The first-principles methods such as density functional theory (DFT) often produce quantitative predictions for physics and chemistry of materials with explicit descriptions of electron’s behavior. We were able to provide information of el…
View article: Facile Synthesis of Pt Carbide Nanomaterials and Their Catalytic Applications
Facile Synthesis of Pt Carbide Nanomaterials and Their Catalytic Applications Open
The development of transition metal carbides, for example, Pd carbide, Mo carbide, Co carbide, and Fe carbide for catalytic applications has attracted significant attention. Pt carbide has also been actively pursued, however, no catalytic …
View article: Author Correction: Molecular engineering of organic–inorganic hybrid perovskites quantum wells
Author Correction: Molecular engineering of organic–inorganic hybrid perovskites quantum wells Open
View article: CCDC 1945770: Experimental Crystal Structure Determination
CCDC 1945770: Experimental Crystal Structure Determination Open