A5050686436- Advanced Chemical Physics Studies
- Spectroscopy and Quantum Chemical Studies
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Molecular Junctions and Nanostructures
- Graphene research and applications
- Molecular spectroscopy and chirality
- Metal-Organic Frameworks: Synthesis and Applications
- Quantum and electron transport phenomena
- Machine Learning in Materials Science
- Photochemistry and Electron Transfer Studies
- Photoreceptor and optogenetics research
- Covalent Organic Framework Applications
- Quantum, superfluid, helium dynamics
- Molecular Spectroscopy and Structure
- Quantum-Dot Cellular Automata
- 2D Materials and Applications
- Porphyrin and Phthalocyanine Chemistry
- Photodynamic Therapy Research Studies
- Advanced biosensing and bioanalysis techniques
- Supramolecular Self-Assembly in Materials
- Advanced Polymer Synthesis and Characterization
- Crystallography and molecular interactions
- Supramolecular Chemistry and Complexes
- Redox biology and oxidative stress
Ulsan National Institute of Science and Technology
2016-2025
Institute for Basic Science
2021-2025
Max Planck Institute of Microstructure Physics
2014-2015
Pohang University of Science and Technology
2005-2013
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various approximating density functional theory (DFT), such as the based tight binding (DFTB) extended method, it enables simulations of large systems long timescales with reasonable accuracy while being considerably faster typical than respective ab initio methods. Based on DFTB framework, additionally offers...
We have investigated various types of π-interactions, where one the interacting π-systems is represented by an aromatic benzene molecule. The system includes Rg-π, CH-π, π-π(D), π-π(T), H-π(T), π+-π(D), π+-π(T), H+-π(T), π+2-π(D), M+-π, and M+2-π complexes, Rg denotes a rare gas or noble atom, M metal, D/T indicates displaced-stacked/T-shaped structure. microsolvation effect also considered. note that interaction between cationic π neutral (πcation-π interaction) so far ambiguously...
Spintronic devices are very important for futuristic information technology. Suitable materials such should have half-metallic properties so that only one spin passes through the device. In particular, organic half metals advantage they may be used flexible and a long spin-coherence length. We predict one-dimensional infinite chromium porphyrin array, which we call Cr-PA(∞), shows behavior when spins on atoms in parallel alignment. Since separated by large distance (>8 Å), coupling between...
We present a novel quantum-classical approach to nonadiabatic dynamics, deduced from the coupled electronic and nuclear equations in framework of exact factorization electron-nuclear wave function. The method is based on quasiclassical interpretation function, whose phase related classical momentum density represented terms trajectories. In this approximation, decoherence naturally induced as an effect coupling nuclei correctly reproduces expected quantum behavior. Moreover, splitting packet...
We report the first nonadiabatic molecular dynamics study based on exact factorization of electron-nuclear wave function. Our approach (a coupled-trajectory mixed quantum-classical, CT-MQC, scheme) is quantum-classical limit derived from systematic and controlled approximations to full quantum-mechanical problem formulated in exact-factorization framework. Its strength ability correctly capture quantum (de)coherence effects a trajectory-based excited-state dynamics. show this by benchmarking...
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in trajectory surface hopping method and inability reproducing spatial splitting a nuclear wave packet Ehrenfest-like dynamics. In context electronic nonadiabatic processes, these can result wrong predictions for quantum populations unphysical outcomes this paper, we propose solution issues by approximating...
We demonstrate that the molecular Berry phase and corresponding nonanalyticity in electronic Born-Oppenheimer wave function is, general, not a true topological feature of exact solution full electron-nuclear Schr\"odinger equation. For numerically exactly solvable model we show nonanalyticity, associated geometric phase, only appear limit infinite nuclear mass, while perfectly smooth behavior is found for any finite mass.
Description of correct electron-nuclear couplings is crucial in modeling nonadiabatic dynamics. Within traditional semiclassical or mixed quantum-classical dynamics, the coupling between quantum electronic states and classical nuclear trajectories governed by vectors coupled to momenta. This enables us develop a very powerful dynamics algorithm, namely, surface hopping which can describe splitting wave packets detailed balance. Despite its efficiency practicality, it suffers from lack...
The decomposition of electronic and nuclear motion presented in Abedi et al. [Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the fully accounts for coupling to subsystem. Here, we show propagation an ensemble independent classical trajectories on this exact dynamics are essentially indistinguishable from quantum model non-adiabatic charge transfer problem. We point out importance step bump features critical obtaining correct splitting quasiclassical wave...
The edge-to-edge connected metal-semiconductor junction (MSJ) for two-dimensional (2D) transistors has the potential to reduce contact length while improving performance of devices. However, typical 2D materials are thermally and chemically unstable, which impedes reproducible achievement high-quality edge contacts. Here we present a scalable synthetic strategy fabricate low-resistance contacts atomic using stable metal, PtTe2. use PtTe2 as an epitaxial template enables lateral growth...
Abstract Using basis‐set extrapolation schemes for a given data set, we evaluated the binding energies and geometries at complete basis set (CBS) limit levels of second order Møller–Plesset perturbation theory (MP2) coupled cluster with singles, doubles, perturbative triples excitations [CCSD(T)]. The systems include hydrogen bonding (water dimer), aromatic interaction (benzene π–H (benzene–water), cation–water, anion–water, π–cation (cation–benzene), π–anion (anion–triazine). One method is...
It's a kinda magic! Contrary to conventional wisdom that OH bonds associated with dangling hydrogen atoms and those in the H3O+ ion molecular clusters display characteristic peaks IR spectra, dynamic effect makes such disappear, even gas phase at low temperatures. This finding helps solve long-standing problems of magic antimagic protonated water 21 (top structures) 22 (bottom molecules. Supporting information for this article is available on WWW under...
The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest system, base-naphthalene scrutinized at high levels ab initio theory including coupled cluster with singles, doubles, and perturbative triples excitations [CCSD(T)] complete basis set (CBS) limit. stacked configurations most stable, where CCSD(T)/CBS binding energies guanine, adenine, thymine, cytosine 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. energy components investigated using...
Laser-driven molecular spectroscopy of low spatial resolution is widely used, while electronic current-driven atomic scale has been limited because currents provide only minimal information. However, electron transmission a graphene nanoribbon on which molecule adsorbed shows fingerprints Fano resonances, i.e., characteristic features frontier orbitals and conformations physisorbed molecules. Utilizing these resonance profiles, here we demonstrate two-dimensional electronics (2D MES). The...
A new family of light-driven molecular rotary motors utilizing the fulgide motif is proposed and its prototype molecule studied by quantum chemical calculations nonadiabatic dynamics simulations. The motor performs pure unidirectional axial rotation rotor blade with high efficiency (ϕ ∼ 0.55–0.68) ultrafast (⟨t⟩S1 200–300 fs) successive photoisomerization steps. photocyclization reaction typical compounds blocked design never occurred in can be synthesized from easily available precursors....
Despite widespread interest in the amphiphilic polymeric micelles for drug delivery systems, it is highly desirable to achieve high loading capacity and efficiency reduce side effects of therapeutic agents while maximizing their efficacy. Here, we present a novel hydrophobic epoxide monomer, cyclohexyloxy ethyl glycidyl ether (CHGE), containing an acetal group as pH-responsive cleavable linkage. A series its homopolymers, poly(cyclohexyloxy ether)s (PCHGEs), block copolymers, poly(ethylene...
We present a detailed study of the decoherence correction to surface hopping that was recently derived from exact factorization approach. Ab initio multiple spawning calculations use same initial conditions and electronic structure method are used as reference for three molecules: ethylene, methaniminium cation, fulvene, which nonadiabatic dynamics follows photoexcitation. A comparison with Granucci–Persico energy-based augmented fewest-switches surface-hopping scheme shows...
The oscillator strength of molecules that violate Hund's rule and possess negative singlet–triplet gaps (Δ E ST ) can be increased through delocalization the excitation, which allows for more desirable materials to used in optoelectronic devices.
Abstract The optimization of the quantum efficiency single-molecule light-driven rotary motors typically relies on chemical modifications. While, in isolated conditions, computational methods have been frequently used to design more efficient motors, role played by solvent environment has not satisfactorily investigated. In this study, we multiscale nonadiabatic molecular dynamics simulations working cycle a 2-stroke photon-only motor. results, which display consistent with available...
The dynamics of the ring opening in S1 state cyclohexa-1,3-diene (CHD) is studied by a new direct mixed quantum-classical non-adiabatic approach which employs decoherence-induced surface hopping based on exact factorisation (DISH-XF) molecular method connection with state-interaction state-averaged spin-restricted ensemble-referenced Kohn–Sham (SI-SA-REKS, or SSR) electronic structure method. critical species S0 and PESs CHD were using SSR minimum energy pathways (MEPs) optimised. obtained...
Synthetic 2-stroke light driven molecular rotary motors with ultrafast function and high quantum efficiency.
Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light-matter interactions in many materials. Here we present an open-source Python-based nonadiabatic program package, namely PyUNIxMD, to deal with mixed quantum-classical correlated electron-nuclear propagation. The PyUNIxMD provides interfaces quantum chemical calculation methods commercial and noncommercial ab initio semiempirical chemistry programs. In addition, the...