W. Kim

发表

Scaffold-based molecular design using graph generative model pdf

Sang-Yeon Hwang, Woo Youn Kim, Seungsu Kim, 2019, ArXiv.

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

Sang-Yeon Hwang, W. Kim, Jaewook Kim, 2017, Physical chemistry chemical physics : PCCP.

A radical polymer as a two-dimensional organic half metal.

Kwang S. Kim, Young Cheol Choi, Kwang Soo Kim, 2010, Chemistry.

Fast DNA sequencing with a graphene-based nanochannel device.

Kwang S. Kim, Woo Youn Kim, Kwang S Kim, 2011, Nature nanotechnology.

Single-crystalline Co2Si nanowires directly synthesized on silicon substrate for high-performance micro-supercapacitor

W. Kim, Younghyun Cho, Yeong A. Lee, 2019, Chemical Engineering Journal.

Morphology Transformation of Foldamer Assemblies Triggered by Single Oxygen Atom on Critical Residue Switch.

W. Kim, Jaewook Kim, B. Oh, 2021, Small.

Feasibility of Activation Energy Prediction of Gas-Phase Reactions by Machine Learning.

W. Kim, Sunghwan Choi, Yeonjoon Kim, 2018, Chemistry.

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

Sang-Yeon Hwang, W. Kim, Jaewook Kim, 2018, Physical chemistry chemical physics : PCCP.

Enhancing the Activity of Platinum‐Based Nanocrystal Catalysts for Organic Synthesis through Electronic Structure Modification

W. Kim, Yena Kim, Yeonjoon Kim, 2016 .

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

Jaechang Lim, W. Kim, Jaewook Kim, 2016, The Journal of chemical physics.

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

Jaechang Lim, W. Kim, Jeyoung Park, 2020, Molecules.

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.

W. Kim, H. Oh, Jae-Ung Lee, 2020, Physical chemistry chemical physics : PCCP.

The facet-dependent enhanced catalytic activity of Pd nanocrystals.

W. Kim, J. Hong, Yeonjoon Kim, 2014, Chemical communications.

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

Jaechang Lim, W. Kim, Jaewook Kim, 2016 .

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

Jaechang Lim, W. Kim, Jaewook Kim, 2017, Scientific Reports.

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

W. Kim, Kwangwoo Hong, 2013, Angewandte Chemie.

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

W. Kim, Sunghwan Choi, Jeheon Woo, 2022, Journal of chemical theory and computation.

Reversible disorder-order transitions in atomic crystal nucleation

Won Chul Lee, Sang-Yeon Hwang, W. Kim, 2021, Science.

Importance of local exact exchange potential in hybrid functionals for accurate excited states

Sang-Yeon Hwang, W. Kim, Jaewook Kim, 2016, 1610.09113.

Quantum transport properties of single-crystalline Ag2Se0.5Te0.5 nanowires as a new topological material.

Minjin Kim, W. Kim, In-Ho Lee, 2019, Nanoscale.

Effect of electrodes on electronic transport of molecular electronic devices.

Kwang Soo Kim, W. Kim, Yeonchoo Cho, 2009, The journal of physical chemistry. A.

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

W. Kim, Jaewook Kim, Hyunwoo Kim, 2016, Organic letters.

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

W. Kim, Jaewook Kim, Kwangwoo Hong, 2016 .

Manganese chloride-catalyzed cross-coupling and carbonylative cross-coupling of organostannanes with iodonium salts

J. Kim, W. Kim, S. Ahn, 1998 .

Bicyclic bridgehead phosphoramidite (briphos) ligands with tunable π-acceptor ability and catalytic activity in the rhodium-catalyzed conjugate additions.

W. Kim, Yeonjoon Kim, Seihwan Ahn, 2014, Organic letters.

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

Han Myoung Lee, Woo Youn Kim, Young Cheol Choi, 2009, Journal of chemical theory and computation.

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

Han Myoung Lee, Woo Youn Kim, Hai-Bo Yi, 2004 .

Tuning molecular orbitals in molecular electronics and spintronics.

Woo Youn Kim, Kwang S Kim, Kwang Soo Kim, 2010, Accounts of chemical research.

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

Woo Youn Kim, Young Cheol Choi, Kwang S Kim, 2009, Chemical Society reviews.

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

Kwang S. Kim, Woo Youn Kim, Kwang Soo Kim, 2007, J. Comput. Chem..

Negative differential resistance of carbon nanotube electrodes with asymmetric coupling phenomena

Kwang S. Kim, Woo Youn Kim, Kwang Soo Kim, 2007 .

Thiazole‐Linked Covalent Organic Framework Promoting Fast Two‐Electron Transfer for Lithium‐Organic Batteries

W. Kim, H. Byon, Joonhee Moon, 2021, Advanced Energy Materials.

Chromium porphyrin arrays as spintronic devices.

Woo Youn Kim, Woo Jong Cho, Kwang S Kim, 2011, Journal of the American Chemical Society.

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

Kwang Soo Kim, W. Kim, WOO YOUN KIM, 2008, Nature nanotechnology.

PIGNet: a physics-informed deep learning model toward generalized drug–target interaction predictions

Jaechang Lim, Seokhyun Moon, W. Kim, 2020, Chemical science.

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

Seongok Ryu, Woo Youn Kim, Yo Joong Choe, 2019, J. Chem. Inf. Model..

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

Seongok Ryu, Woo Youn Kim, Yongchan Kwon, 2019, Chemical science.

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

Young Cheol Choi, Kwang Soo Kim, W. Kim, 2008 .

Magic structures and quantum conductance of [110] silver nanowires

Kwang S. Kim, Woo Youn Kim, Kwang Soo Kim, 2006 .

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

Woo Youn Kim, W. Kim, S. Youn, 2005 .

Noncovalent Interactions of DNA Bases with Naphthalene and Graphene.

Woo Youn Kim, Alexandre Tkatchenko, Kwang S Kim, 2013, Journal of chemical theory and computation.

Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three‐Dimensional Geometry

Woo Youn Kim, W. Kim, Yeonjoon Kim, 2015 .

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

Jin Woo Kim, Seongok Ryu, Woo Youn Kim, 2018, Journal of Cheminformatics.

Deeply learning molecular structure-property relationships using attention- and gate-augmented graph convolutional network

Seongok Ryu, Woo Youn Kim, Jaechang Lim, 2018, 1805.10988.

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

Sungwoo Kang, Woo Youn Kim, Jaechang Lim, 2020, The Journal of chemical physics.

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

Jaewook Kim, Sungwoo Kang, Sang-Yeon Hwang, 2018, Comput. Phys. Commun..

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

Jaechang Lim, W. Kim, Jaewook Kim, 2017, Scientific Reports.

Uncertainty quantification of molecular property prediction with Bayesian neural networks pdf

Seongok Ryu, Woo Youn Kim, Yongchan Kwon, 2019, ArXiv.

Uncertainty quantification of molecular property prediction using Bayesian neural network models pdf

Seongok Ryu, Woo Youn Kim, Yongchan Kwon, 2018, ArXiv.

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

Woo Youn Kim, Sunghwan Choi, W. Kim, 2014, Journal of chemical theory and computation.

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

Woo Youn Kim, Sunghwan Choi, Hoon Ryu, 2018 .

Computational searching for new stable graphyne structures and their electronic properties

Woo Youn Kim, Jaewook Kim, W. Kim, 2016 .

Molecular Generative Model Based On Adversarially Regularized Autoencoder

Seongok Ryu, Woo Youn Kim, Jaechang Lim, 2019, J. Chem. Inf. Model..

Role of molecular orbitals of the benzene in electronic nanodevices.

Young Cheol Choi, Kwang Soo Kim, W. Kim, 2005, The Journal of chemical physics.

Application of Quantum Chemistry to Nanotechnology: Electron and Spin Transport in Molecular Devices

Young Cheol Choi, Kwang Soo Kim, W. Kim, 2009 .

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

W. Kim, Jaewook Kim, Yeonjoon Kim, 2018, Physical chemistry chemical physics : PCCP.

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

W. Kim, Kyunghoon Lee, Yeonjoon Kim, 2019, The journal of physical chemistry. A.

Efficient prediction of reaction paths through molecular graph and reaction network analysis† †Electronic supplementary information (ESI) available: Detailed information on reaction networks and pathways for two example reactions, Cartesian coordinates of molecules in the reaction networks obtained

Woo Youn Kim, Jin Woo Kim, Zeehyo Kim, 2017, Chemical science.

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

Woo Youn Kim, Sunghwan Choi, Jaewook Kim, 2015, The Journal of chemical physics.

Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations.

Jaechang Lim, W. Kim, Jaewook Kim, 2019, ACS applied materials & interfaces.

Scaffold-based molecular design with a graph generative model

Jaechang Lim, Sang-Yeon Hwang, Seungsu Kim, 2019, Chemical science.

Deeply learning molecular structure-property relationships using graph attention neural network pdf

Seongok Ryu, Woo Youn Kim, Jaechang Lim, 2018, ArXiv.

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

Woo Youn Kim, Kwang S Kim, Kwang Soo Kim, 2011, Physical chemistry chemical physics : PCCP.

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

W. Kim, Sunghwan Choi, Yeonjoon Kim, 2014, Journal of chemical theory and computation.

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

Jaewook Kim, Woo Youn Kim, Sunghwan Choi, 2016, J. Comput. Chem..

Computer Aided Nanomaterials Design – Self-assembly, Nanooptics, Molecular Electronics/Spintronics, and Fast DNA Sequencing

Kwang Soo Kim, J. Y. Lee, W. Kim, 2011 .

Chromium porphyrin arrays as spintronic devices.

Woo Jong Cho, Kwang Soo Kim, W. Kim, 2011, Journal of the American Chemical Society.