Young Min Rhee
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View article: VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems
VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems Open
Being a program written primarily in Python that strictly adheres to modern object-oriented software engineering and parallel programming practices, VeloxChem is shown to be suitable for the development of (semi)automatized workflows that …
View article: Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis
Fermi’s Golden Rule Rate Expression for Transitions Due to Nonadiabatic Derivative Couplings in the Adiabatic Basis Open
Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for the nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, …
View article: Enhancing the electron pair approximation with measurements on trapped-ion quantum computers
Enhancing the electron pair approximation with measurements on trapped-ion quantum computers Open
The electron pair approximation offers an efficient variational quantum eigensolver (VQE) approach for chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size and a constant me…
View article: Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals Open
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient for Kohn-Sham time-dependent density funct…
View article: Red Fluorescence from Organic Microdots: Leveraging Foldamer‐Linked Azobenzene for Enhanced Stability and Intensity in Bioimaging Applications
Red Fluorescence from Organic Microdots: Leveraging Foldamer‐Linked Azobenzene for Enhanced Stability and Intensity in Bioimaging Applications Open
Azobenzene, while relevant, has faced constraints in biological system applications due to its suboptimal quantum yield and short‐wavelength emission. This study presents a pioneering strategy for fabricating organic microdots by coupling …
View article: Erratum: “Modified Fermi’s golden rule rate expressions” [J. Chem. Phys. 159, 014101 (2023)]
Erratum: “Modified Fermi’s golden rule rate expressions” [J. Chem. Phys. 159, 014101 (2023)] Open
In our previous paper, 1 there is a missing factor of 1/2 in Eq. ( 41).
View article: Fermi's golden rule rate expression for transitions due to nonadiabatic derivative couplings in the adiabatic basis
Fermi's golden rule rate expression for transitions due to nonadiabatic derivative couplings in the adiabatic basis Open
Starting from a general molecular Hamiltonian expressed in the basis of adiabatic electronic and nuclear position states, where a compact and complete expression for nonadiabatic derivative coupling (NDC) Hamiltonian term is obtained, we p…
View article: An Ensemble Docking Approach for Analyzing and Designing Aptamer Heterodimers Targeting VEGF165
An Ensemble Docking Approach for Analyzing and Designing Aptamer Heterodimers Targeting VEGF165 Open
Vascular endothelial growth factor 165 (VEGF165) is a prominent isoform of the VEGF-A protein that plays a crucial role in various angiogenesis-related diseases. It is homodimeric, and each of its monomers is composed of two domains connec…
View article: Potential energy interpolation with target-customized weighting coordinates: application to excited-state dynamics of photoactive yellow protein chromophore in water
Potential energy interpolation with target-customized weighting coordinates: application to excited-state dynamics of photoactive yellow protein chromophore in water Open
Diabatic potential energy surfaces of photoactive yellow protein chromophore were constructed using an improved Shepard interpolation scheme, toward better handling of flexible organic chromophores.
View article: Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections
Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections Open
Bosonic VQE that maps one pair of electrons in one spatial orbital to one single qubit, combined with a pair-crossing heuristic non-bosonic correction leads to favorable scaling in quantum resources and reliable prediction on ground state …
View article: Enhancing the Electron Pair Approximation with Measurements on Trapped Ion Quantum Computers
Enhancing the Electron Pair Approximation with Measurements on Trapped Ion Quantum Computers Open
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size a…
View article: On the Dye-Protein Interaction of TMR-Biocytin – Streptavidin Complex: Molecular Simulations and Time-Resolved Fluorescence Quenching
On the Dye-Protein Interaction of TMR-Biocytin – Streptavidin Complex: Molecular Simulations and Time-Resolved Fluorescence Quenching Open
The interaction of a fluorophore and a protein, as a type of chemical-protein interactions (CPIs), is important toward studying physical properties of a protein through spectroscopy. For example, the structural changes of a protein can oft…
View article: On the Dye-Protein Interaction of TMR-Biocytin – Streptavidin Complex: Molecular Simulations and Time-Resolved Fluorescence Quenching
On the Dye-Protein Interaction of TMR-Biocytin – Streptavidin Complex: Molecular Simulations and Time-Resolved Fluorescence Quenching Open
The interaction of a fluorophore and a protein, as a type of chemical-protein interactions (CPIs), is important toward studying physical properties of a protein through spectroscopy. For example, the structural changes of a protein can oft…
View article: Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections
Variational quantum eigensolver for closed-shell molecules with non-bosonic corrections Open
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
View article: Overcoming the Limitation of Spin Statistics in Organic Light Emitting Diodes (OLEDs): Hot Exciton Mechanism and Its Characterization
Overcoming the Limitation of Spin Statistics in Organic Light Emitting Diodes (OLEDs): Hot Exciton Mechanism and Its Characterization Open
Triplet harvesting processes are essential for enhancing efficiencies of fluorescent organic light-emitting diodes. Besides more conventional thermally activated delayed fluorescence and triplet-triplet annihilation, the hot exciton mechan…
View article: Modified Fermi’s golden rule rate expressions
Modified Fermi’s golden rule rate expressions Open
Fermi’s golden rule (FGR) serves as the basis for many expressions of spectroscopic observables and quantum transition rates. The utility of FGR has been demonstrated through decades of experimental confirmation. However, there still remai…
View article: Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers Open
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
View article: Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs
Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs Open
We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn–Sham time-dependent density functional theory (TDDFT) within the Tamm–Dancoff approximation. Our algorithm on massively parallel computing systems…
View article: Modified Fermi's golden rule rate expressions
Modified Fermi's golden rule rate expressions Open
Fermi's golden rule (FGR) serves as the basis for many expressions of spectroscopic observables and quantum transition rates. The utility of FGR has been demonstrated through decades of experimental confirmation. However, there still remai…
View article: eChem: A Notebook Exploration of Quantum Chemistry
eChem: A Notebook Exploration of Quantum Chemistry Open
The eChem project features an e-book published as a web page (10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistr…
View article: Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations
Elucidating activation and deactivation dynamics of VEGFR-2 transmembrane domain with coarse-grained molecular dynamics simulations Open
The vascular endothelial growth factor receptor 2 (VEGFR-2) is a member of receptor tyrosine kinases (RTKs) and is a dimeric membrane protein that functions as a primary regulator of angiogenesis. As is usual with RTKs, spatial alignment o…
View article: eChem: A notebook exploration of quantum chemistry
eChem: A notebook exploration of quantum chemistry Open
The eChem project features an e-book published as a web page https://doi.org/10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computa…
View article: Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers
Orbital-optimized pair-correlated electron simulations on trapped-ion quantum computers Open
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
View article: eChem: A notebook exploration of quantum chemistry
eChem: A notebook exploration of quantum chemistry Open
The eChem project features an e-book published as a web page (https://doi.org/10.30746/ 978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying compu…
View article: Kohn-Sham Time-Dependent Density Functional Theory on the Massively Parallel Graphics Processing Units
Kohn-Sham Time-Dependent Density Functional Theory on the Massively Parallel Graphics Processing Units Open
We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn-Sham time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. Our newly developed GPU algorithm on massively parall…
View article: eChem: A notebook exploration of quantum chemistry
eChem: A notebook exploration of quantum chemistry Open
The eChem project features an e-book published as a web page (https://bit.ly/e-chem), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the underlying theory behind computational chemis…
View article: Mechanism of Ir(ppy)3 Guest Exciton Formation with the Exciplex-Forming TCTA:TPBI Cohost within a Phosphorescent Organic Light-Emitting Diode Environment
Mechanism of Ir(ppy)3 Guest Exciton Formation with the Exciplex-Forming TCTA:TPBI Cohost within a Phosphorescent Organic Light-Emitting Diode Environment Open
Cohosts based on hole transporting and electron transporting materials often act as exciplexes in the form of intermolecular charge transfer complexes. Indeed, exciplex-forming cohosts have been widely developed as the host materials for e…
View article: Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework
Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework Open
Expressions for analytical molecular gradients of core-excited states have been derived and implemented for the hierarchy of algebraic diagrammatic construction (ADC) methods up to extended second-order within the core–valence separation (…
View article: Three States Involving Vibronic Resonance is a Key to Enhancing Reverse Intersystem Crossing Dynamics of an Organoboron-Based Ultrapure Blue Emitter
Three States Involving Vibronic Resonance is a Key to Enhancing Reverse Intersystem Crossing Dynamics of an Organoboron-Based Ultrapure Blue Emitter Open
The recently developed narrow-band blue-emitting organoboron chromophores based on the multiple-resonance (MR) effect have now become one of the most important components for constructing efficient organic light emitting diodes (OLEDs). Wh…
View article: Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework
Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework Open
Here we present a derivation of the analytical expressions required to determine nuclear gradients for core-excited states at the core-valence separated algebraic diagrammatic construction (CVS-ADC) theory level. Analytical gradients up to…