List of works - Woo Youn Kim

A Bayesian graph convolutional network for reliable prediction of molecular properties with uncertainty quantification

scientific article published on 22 July 2019

A Radical Polymer as a Two‐Dimensional Organic Half Metal ⬇️

scientific article published on October 25, 2010

ACE-Molecule: An open-source real-space quantum chemistry package

scientific article published on 01 March 2020

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

scientific article published on 01 March 2015

Anomalous behavior of mercury in one dimension: Density-functional calculations

scholarly article in Physical Review B, vol. 71 no. 11, March 2005

Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices.

scientific article

Bicyclic Bridgehead Phosphoramidite (Briphos) Ligands with Tunable π-Acceptor Ability and Catalytic Activity in the Rhodium-Catalyzed Conjugate Additions

article

Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory

scientific article published in May 2008

Chromium porphyrin arrays as spintronic devices

scientific article published on 25 May 2011

Composition-controlled PtCo alloy nanocubes with tuned electrocatalytic activity for oxygen reduction.

scientific article published on 6 November 2012

Computational searching for new stable graphyne structures and their electronic properties

scholarly article in Carbon, vol. 98, March 2016

Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals

scientific article published on 01 December 2015

Effect of electrodes on electronic transport of molecular electronic devices

scientific article published in April 2009

Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states

scientific article published on 4 April 2017

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

scientific article published on 22 May 2014

Efficient prediction of reaction paths through molecular graph and reaction network analysis.

scientific article published on 12 December 2017

Efficient structural elucidation of microhydrated biomolecules through the interrogation of hydrogen bond networks.

scientific article published on 9 March 2018

Fano-resonance-driven spin-valve effect using single-molecule magnets.

scientific article published on 18 February 2013

Fast DNA sequencing with a graphene-based nanochannel device.

scientific article published on 6 February 2011

Feasibility of activation energy prediction of gas-phase reactions via machine learning

scientific article published on 23 February 2018

Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems

scientific article published on 01 April 2018

Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide

scientific article published on 19 February 2020

Holistic Approach to the Mechanism Study of Thermal Degradation of Organic Light-Emitting Diode Materials

scientific article published on 10 November 2020

Homochiral Supramolecular Thin Film from Self-Assembly of Achiral Triarylamine Molecules by Circularly Polarized Light

scientific article published on 18 January 2020

How Can We Make Stable Linear Monoatomic Chains? Gold-Cesium Binary Subnanowires as an Example of a Charge-Transfer-Driven Approach to Alloying

scientific article published in Physical Review Letters

Improvement of initial guess via grid-cutting for efficient grid-based density functional calculations

article

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water)1-6Clusters†

article

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

Magic Structures and Quantum Conductance of[110]Silver Nanowires

scientific article published in Physical Review Letters

Molecular Generative Model Based on an Adversarially Regularized Autoencoder

scientific article published on 24 December 2019

Molecular generative model based on conditional variational autoencoder for de novo molecular design

scientific article published on 11 July 2018

Near-field focusing and magnification through self-assembled nanoscale spherical lenses

scientific article published in Nature

Negative differential resistance of carbon nanotube electrodes with asymmetric coupling phenomena

scholarly article in Physical Review B, vol. 76 no. 3, July 2007

Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation

Non-Covalent Self-Assembly and Covalent Polymerization Co-Contribute to Polydopamine Formation

Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles.

scientific article published on 17 November 2017

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

scientific article published on 15 March 2013

On the achievement of high fidelity and scalability for large-scale diagonalizations in grid-based DFT simulations

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.

scientific article

Palladium-Catalyzed Dehydrative Cross-Coupling of Allylic Alcohols and N-Heterocycles Promoted by a Bicyclic Bridgehead Phosphoramidite Ligand and an Acid Additive

scientific article published on 13 January 2016

Performance of ACE-Reaction on 26 Organic Reactions for Fully Automated Reaction Network Construction and Microkinetic Analysis

scientific article published on 22 May 2019

Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid

scientific article published on 19 July 2016

Poly(amide-imide) materials for transparent and flexible displays

scientific article published on 26 October 2018

Predicting Drug-Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

scientific article published on 06 September 2019

Prediction of very large values of magnetoresistance in a graphene nanoribbon device

scientific article published on 15 June 2008

Role of molecular orbitals of the benzene in electronic nanodevices

scientific article published in March 2005

Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations

scientific article published on 10 May 2018

Supersampling method for efficient grid-based electronic structure calculations

scientific article published on 01 March 2016

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

scientific article published on 19 April 2022

The origin of dips for the graphene-based DNA sequencing device

scientific article published on 26 May 2011

Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons towards the design of nanodevices

article by Woo Youn Kim et al published 2008 in Journal of Materials Chemistry

Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set

pyMCD: Python package for searching transition states via the multicoordinate driven method

scientific article published in 2023

List of works by Woo Youn Kim

A Bayesian graph convolutional network for reliable prediction of molecular properties with uncertainty quantification

A Radical Polymer as a Two‐Dimensional Organic Half Metal ⬇️

ACE-Molecule: An open-source real-space quantum chemistry package

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

Anomalous behavior of mercury in one dimension: Density-functional calculations

Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices.

Bicyclic Bridgehead Phosphoramidite (Briphos) Ligands with Tunable π-Acceptor Ability and Catalytic Activity in the Rhodium-Catalyzed Conjugate Additions

Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory

Chromium porphyrin arrays as spintronic devices

Composition-controlled PtCo alloy nanocubes with tuned electrocatalytic activity for oxygen reduction.

Computational searching for new stable graphyne structures and their electronic properties

Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals

Effect of electrodes on electronic transport of molecular electronic devices

Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states

Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory

Efficient prediction of reaction paths through molecular graph and reaction network analysis.

Efficient structural elucidation of microhydrated biomolecules through the interrogation of hydrogen bond networks.

Fano-resonance-driven spin-valve effect using single-molecule magnets.

Fast DNA sequencing with a graphene-based nanochannel device.

Feasibility of activation energy prediction of gas-phase reactions via machine learning

Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems

Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide

Holistic Approach to the Mechanism Study of Thermal Degradation of Organic Light-Emitting Diode Materials

Homochiral Supramolecular Thin Film from Self-Assembly of Achiral Triarylamine Molecules by Circularly Polarized Light

How Can We Make Stable Linear Monoatomic Chains? Gold-Cesium Binary Subnanowires as an Example of a Charge-Transfer-Driven Approach to Alloying

Improvement of initial guess via grid-cutting for efficient grid-based density functional calculations

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water)1-6Clusters†

Kohn–Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

Magic Structures and Quantum Conductance of[110]Silver Nanowires

Molecular Generative Model Based on an Adversarially Regularized Autoencoder

Molecular generative model based on conditional variational autoencoder for de novo molecular design

Near-field focusing and magnification through self-assembled nanoscale spherical lenses

Negative differential resistance of carbon nanotube electrodes with asymmetric coupling phenomena

Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation

Non-Covalent Self-Assembly and Covalent Polymerization Co-Contribute to Polydopamine Formation

Non-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles.

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

On the achievement of high fidelity and scalability for large-scale diagonalizations in grid-based DFT simulations

Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.

Palladium-Catalyzed Dehydrative Cross-Coupling of Allylic Alcohols and N-Heterocycles Promoted by a Bicyclic Bridgehead Phosphoramidite Ligand and an Acid Additive

Performance of ACE-Reaction on 26 Organic Reactions for Fully Automated Reaction Network Construction and Microkinetic Analysis

Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid

Poly(amide-imide) materials for transparent and flexible displays

Predicting Drug-Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation

Prediction of very large values of magnetoresistance in a graphene nanoribbon device

Role of molecular orbitals of the benzene in electronic nanodevices

Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations

Supersampling method for efficient grid-based electronic structure calculations

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

The origin of dips for the graphene-based DNA sequencing device

Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons towards the design of nanodevices

Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set

pyMCD: Python package for searching transition states via the multicoordinate driven method