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List of works by Yousung Jung

A Fast Implementation of Perfect Pairing and Imperfect Pairing Using the Resolution of the Identity Approximation.

scientific article

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

scientific article published in September 2005

A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support

scientific article published on 23 April 2018

A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer

scientific article

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

scientific article published on 23 November 2011

A perspective on the density matrix purification for linear scaling electronic structure calculations

A perspective on the electronic structure calculations for properties of battery electrode materials

A potential role of a substrate as a base for the deprotonation pathway in Rh-catalysed C-H amination of heteroarenes: DFT insights

scientific article published on 12 April 2016

Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery

Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity

scientific article published in June 2006

Accelerated Purification Using Generalized Nonpurifying Intermediate Functions for Large-Scale Self-Consistent Field Calculations

scientific article published on 11 November 2011

Accurate Ab Initio-Based Force Field for Predictive CO2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs

article

Active Sites of Au and Ag Nanoparticle Catalysts for CO2 Electroreduction to CO

Active learning with non-ab initio input features toward efficient CO2 reduction catalysts† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03422a.

scientific article published on 17 April 2018

Activity Trends of Methane Oxidation Catalysts under Emission Conditions

scientific article published in 2022

Adsorbate-driven reactive interfacial Pt-NiO nanostructure formation on the PtNi(111) alloy surface

scientific article published on 13 July 2018

Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M2 (dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy

scientific article published on 23 April 2016

Adsorption of Water on the Si(100) Surface: An Ab Initio and QM/MM Cluster Study†

Advances in methods and algorithms in a modern quantum chemistry program package.

scientific article

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Alcohol Dimer is Requisite to Form an Alkyl Oxonium Ion in the Proton Transfer of a Strong (Photo)Acid to Alcohol

scientific article published on 12 January 2016

Amidoximes: promising candidates for CO2 capture

An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface

Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes

scientific article published on April 2013

Analytical Double-Hybrid Density Functional Based on the Polynomial Series Expansion of Adiabatic Connection: A Quadratic Approximation

scientific article published on 01 January 2015

Anomalous manganese activation of a pyrophosphate cathode in sodium ion batteries: a combined experimental and theoretical study

scientific article published on 5 February 2013

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

Aromaticity of four-membered-ring 6pi-electron systems: N2S2 and Li2C4H4.

scientific article published in March 2004

Assessments of semilocal density functionals and corrections for carbon dioxide adsorption on metal-organic frameworks

scientific article

Author Correction: Longitudinal unzipping of 2D transition metal dichalcogenides

scientific article published on 27 October 2020

Balancing activity, stability and conductivity of nanoporous core-shell iridium/iridium oxide oxygen evolution catalysts

scientific article published on 13 November 2017

Between scylla and charybdis: hydrophobic graphene-guided water diffusion on hydrophilic substrates

scientific article published on January 2013

Bifunctional Interface of Au and Cu for Improved CO2 Electroreduction

scientific article published on 16 August 2016

Boosting hot electron flux and catalytic activity at metal-oxide interfaces of PtCo bimetallic nanoparticles.

scientific article published on 8 June 2018

Can Metal-Organic Framework Separate 1-Butene from Butene Isomers?

scientific article published on 15 January 2014

Carbon nanofluidics of rapid water transport for energy applications

scientific article published on January 2014

Carbon-supported Ni nanoparticles for efficient CO2 electroreduction.

scientific article published on 6 November 2018

Combinatorial screening of highly active Pd binary catalysts for electrochemical oxygen reduction

scientific article

Comment on “Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers”

scientific article published in Physical Review Letters

Computational Analysis of Pressure-Dependent Optimal Pore Size for CO2 Capture with Graphitic Surfaces

Computational exploration of borophane-supported single transition metal atoms as potential oxygen reduction and evolution electrocatalysts

scientific article published on 01 August 2018

Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions

Correction and Addition to "Tuning Metal-Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution".

scientific article published on 30 May 2012

Critical Role of Crystal Water for a Layered Cathode Material in Sodium Ion Batteries

Cycloaddition of benzene on Si(100) and its surface conversions

scientific article published in March 2005

Defect-Controlled Formation of Triclinic Na2 CoP2 O7 for 4 V Sodium-Ion Batteries

scientific article published on 21 April 2016

Direct observation of atomic hydrogen generated from the water framework of clathrate hydrates

scientific article published on 26 November 2010

Directing the structural features of N(2)-phobic nanoporous covalent organic polymers for CO(2) capture and separation

scientific article published on 11 December 2013

Doping palladium with tellurium for the highly selective electrocatalytic reduction of aqueous CO2 to CO.

scientific article

Effects of boron oxidation state on electrocatalytic activity of carbons synthesized from CO2

Effects of ligands and spin-polarization on the preferred conformation of distannynes

scientific article published on 16 July 2008

Electrochemical and Thermal Properties of NASICON Structured Na3V2(PO4)3as a Sodium Rechargeable Battery Cathode: A Combined Experimental and Theoretical Study

Entropy and the driving force for the filling of carbon nanotubes with water

scientific article

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity

scientific article published in September 2007

Flow-induced voltage generation in non-ionic liquids over monolayer graphene

Flow-induced voltage generation over monolayer graphene in the presence of herringbone grooves

scientific article

Generative Adversarial Networks for Crystal Structure Prediction

scientific article published on 10 July 2020

High capacity carbon dioxide adsorption by inexpensive covalent organic polymers

High-yield production of few-layer boron nanosheets for efficient electrocatalytic N2 reduction

scientific article published on 01 April 2019

Highly Efficient Catalytic Cyclic Carbonate Formation by Pyridyl Salicylimines

scientific article published on 12 March 2018

Highly Stable Nanoporous Sulfur-Bridged Covalent Organic Polymers for Carbon Dioxide Removal

How diradicaloid is a stable diradical?

scientific article published in April 2003

Hydrogen-Bond-Assisted Controlled C–H Functionalization via Adaptive Recognition of a Purine Directing Group

scientific article published on 13 January 2014

Importance of Ligand Effects Breaking the Scaling Relation for Core-Shell Oxygen Reduction Catalysts

Improved reversibility in lithium-oxygen battery: understanding elementary reactions and surface charge engineering of metal alloy catalyst

scientific article published on 27 February 2014

Interaction Mediator Assisted Synthesis of Mesoporous Molybdenum Carbide: Mo-Valence State Adjustment for Optimizing Hydrogen Evolution

scientific article published on 20 March 2020

Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations

scientific article published in October 2004

Intramolecular Aromatic Carbenoid Insertion of Biaryldiazoacetates for the Regioselective Synthesis of Fluorenes

article

Local intermolecular interactions for selective CO2 capture by zeolitic imidazole frameworks: energy decomposition analysis

Longitudinal unzipping of 2D transition metal dichalcogenides

scientific article published on 06 October 2020

Low-Dimensional Confined Ice Has the Electronic Signature of Liquid Water

scientific article published on 10 April 2019

Mechanistic Study on C–C Bond Formation of a Nickel(I) Monocarbonyl Species with Alkyl Iodides: Experimental and Computational Investigations

scholarly article by Changho Yoo et al published 27 August 2015 in Organometallics

Microscopic structure and dynamics of air/water interface by computer simulations—comparison with sum-frequency generation experiments

article

Modulating the magnetic behavior of Fe(ii)–MOF-74 by the high electron affinity of the guest molecule

scientific article published on 01 July 2015

Molecular dynamics simulations for thermal transport behavior of InAs nanotubes: A role of symmetry

article

Multilayer Two-Dimensional Water Structure Confined in MoS2

Na2FeP2O7as a Promising Iron-Based Pyrophosphate Cathode for Sodium Rechargeable Batteries: A Combined Experimental and Theoretical Study

Nanostructuring one-dimensional and amorphous lithium peroxide for high round-trip efficiency in lithium-oxygen batteries

scientific article published on 14 February 2018

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

scientific article published on 30 December 2010

Observation of the wrapping mechanism in amine carbon dioxide molecular interactions on heterogeneous sorbents

scientific article published on 13 May 2016

On the absolute thermodynamics of water from computer simulations: a comparison of first-principles molecular dynamics, reactive and empirical force fields

scientific article

On the mechanism of electrochemical ammonia synthesis on the Ru catalyst

scientific article

On the mechanism of enhanced oxygen reduction reaction in nitrogen-doped graphene nanoribbons

scientific article published on 22 September 2011

On the mechanism of high product selectivity for HCOOH using Pb in CO2 electroreduction

scientific article published on 21 March 2016

On the nature of organic catalysis "on water".

scientific article published on 28 March 2007

On the optimal symmetric purification scheme of the one-particle density matrix

article published in 2011

On the structure of Si(100) surface: importance of higher order correlations for buckled dimer

scientific article published on May 2013

Optimal Activation of Porous Carbon for High Performance CO2Capture

scholarly article by Ji Hoon Lee et al published 17 May 2016 in ChemNanoMat

Ordered supramolecular gels based on graphene oxide and tetracationic cyclophanes

scientific article published on 12 February 2014

Origin of Selective Guest-Induced Magnetism Transition in Fe/MOF-74

Origin of unusual spinel-to-layered phase transformation by crystal water

scientific article published on 24 October 2017

Phenol-benzene complexation dynamics: quantum chemistry calculation, molecular dynamics simulations, and two dimensional IR spectroscopy

scientific article published in December 2006

Polyselenide Anchoring Using Transition-Metal Disulfides for Enhanced Lithium-Selenium Batteries

scientific article published on 27 January 2018

Porous cationic polymers: the impact of counteranions and charges on CO2 capture and conversion

scientific article published on 19 November 2015

Practical Deep-Learning Representation for Fast Heterogeneous Catalyst Screening

scientific article published on 09 April 2020

Predictions of the sulfur and carbon kinetic isotope effects in the OH+OCS reaction

Probing surface oxide formations on SiO2-supported platinum nanocatalysts under CO oxidation

scholarly article in RSC Advances, vol. 7 no. 71, 2017

Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation

scientific article published on 20 March 2020

Protruding interfacial OH groups and 'on-water' heterogeneous catalysis

scientific article published on 21 June 2010

Reply to Comment on ‘On the optimal symmetric purification scheme of the one-particle density matrix’

Revealing the Role of Oxygen Debris and Functional Groups on the Water Flux and Molecular Separation of Graphene Oxide Membrane: A Combined Experimental and Theoretical Study

Role of intermediate phase for stable cycling of Na7V4(P2O7)4PO4 in sodium ion battery

scientific article published on 30 December 2013

Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C–H Bond Functionalization

scientific article published on 09 October 2012

Scaled opposite spin second order Møller-Plesset theory with improved physical description of long-range dispersion interactions

scientific article

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

scientific article published in November 2004

Selective Heterogeneous CO2 Electroreduction to Methanol

article published in 2015

Selective nitrogen capture by porous hybrid materials containing accessible transition metal ion sites

scientific article

Single yttrium sites on carbon-coated TiO2 for efficient electrocatalytic N2 reduction

scientific article published on 13 August 2020

Single-atom catalysts for CO2 electroreduction with significant activity and selectivity improvements.

scientific article published on 19 September 2016

Site-Specific Transition Metal Occupation in Multicomponent Pyrophosphate for Improved Electrochemical and Thermal Properties in Lithium Battery Cathodes: A Combined Experimental and Theoretical Study

scientific article published on 05 July 2012

Size effect of RhPt bimetallic nanoparticles in catalytic activity of CO oxidation: Role of surface segregation

Skeletal Octahedral Nanoframe with Cartesian Coordinates via Geometrically Precise Nanoscale Phase Segregation in a Pt@Ni Core–Shell Nanocrystal

scientific article published on 05 March 2015

Stability of Positively Charged Solutes in Water: A Transition from Hydrophobic to Hydrophilic.

scientific article published on 12 January 2012

Stability, Molecular Sieving, and Ion Diffusion Selectivity of a Lamellar Membrane from Two-Dimensional Molybdenum Disulfide

scientific article published on 15 March 2017

Strengthening effect of single-atomic-layer graphene in metal-graphene nanolayered composites

scientific article published in January 2013

Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning

scientific article published on 26 October 2020

Studies on Catalytic Activity of Hydrogen Peroxide Generation according to Au Shell Thickness of Pd/Au Nanocubes

Superexchange-Like Interaction of Encaged Molecular Oxygen in Nitrogen-Doped Water Cages of Clathrate Hydrates

scientific article published on 28 November 2011

Suppression of Hydrogen Evolution Reaction in Electrochemical N2 Reduction Using Single-Atom Catalysts: A Computational Guideline

Systematic Investigation of the Effect of Polymerization Routes on the Gas-Sorption Properties of Nanoporous Azobenzene Polymers

scientific article published on 07 September 2015

The High Performance of Crystal Water Containing Manganese Birnessite Cathodes for Magnesium Batteries

scientific article published on 22 May 2015

The Role of Adsorbed CN and Cl on an Au Electrode for Electrochemical CO2 Reduction

The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation

scientific article published on 17 October 2013

The critical size of hydrogen-bonded alcohol clusters as effective Brønsted bases in solutions

scientific article published on 24 June 2016

Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

scientific article published on 6 June 2016

TiC- and TiN-Supported Single-Atom Catalysts for Dramatic Improvements in CO2 Electrochemical Reduction to CH4

Tungsten Carbide as a Highly Efficient Catalyst for Polysulfide Fragmentations in Li–S Batteries

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution

scientific article published on 07 March 2012

Tuning the Pd-catalyzed electroreduction of CO2 to CO with reduced overpotential

Tuning the Phase Stability of Sodium Metal Pyrophosphates for Synthesis of High Voltage Cathode Materials

Two-Dimensional Transition Metal Dichalcogenide Monolayers as Promising Sodium Ion Battery Anodes

Ultralow Overpotential of Hydrogen Evolution Reaction using Fe-Doped Defective Graphene: A Density Functional Study

Uncertainty-Quantified Hybrid Machine Learning/Density Functional Theory High Throughput Screening Method for Crystals

scientific article published on 06 April 2020

Understanding the Effects of Au Morphology on CO2 Electrocatalysis

Unexpected solution phase formation of hollow PtSn alloy nanoparticles from Sn deposition on Pt dendritic structures

Unprecedented high-temperature CO2 selectivity in N2-phobic nanoporous covalent organic polymers

scientific article

Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments

scientific article published on 22 October 2019

What is the nature of the long bond in the TCNE22−π-dimer?

pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics

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