Zobrazeno 1 - 10
of 220
pro vyhledávání: '"Jung, YounJoon"'
Autor:
Nam, Juno, Jung, YounJoon
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive DFT-level
Externí odkaz:
http://arxiv.org/abs/2211.13394
Autor:
Lim, Hyuntae, Jung, YounJoon
Publikováno v:
J. Chem. Phys. 156, 134108 (2022)
We introduce a reaction-path statistical mechanics formalism based on the principle of large deviations to quantify the kinetics of single-molecule enzymatic reaction processes under the Michaelis-Menten mechanism, which exemplifies an out-of-equilib
Externí odkaz:
http://arxiv.org/abs/2204.03861
Autor:
Lim, Hyuntae, Jung, YounJoon
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a novel ML-bas
Externí odkaz:
http://arxiv.org/abs/2005.06182
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Park, Gyehyun, Jung, YounJoon
Polymer brushes normally swell in a good solvent and collapse in a poor solvent. An abnormal response of polymer brushes, so-called co-nonsolvency, is the phenomenon where the brush counter-intuitively collapses in a good solvent mixture. In this wor
Externí odkaz:
http://arxiv.org/abs/1905.13478
Autor:
Heinemann, Thomas, Jung, YounJoon
Publikováno v:
J. Chem. Phys. 153, 104509 (2020)
We present a coarse-graining strategy for reducing the number of particle species in mixtures to achieve a simpler system with higher diffusion while preserving the total particle number and characteristic dynamic features. As a system of application
Externí odkaz:
http://arxiv.org/abs/1903.01703
We investigate the dimensional dependence of dynamical fluctuations related to dynamic heterogeneity in supercooled liquid systems using kinetically constrained models. The $d$-dimensional spin-facilitated East model with embedded probe particles is
Externí odkaz:
http://arxiv.org/abs/1705.00095
Publikováno v:
Physical Chemistry Chemical Physics 2016,18, 6486-6497
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are modeled as monom
Externí odkaz:
http://arxiv.org/abs/1603.02781
Publikováno v:
J. Chem. Phys. 142, 244506 (2015)
Kinetically constrained models (KCMs) have gained much interest as models that assign the origins of interesting dynamic properties of supercooled liquids to dynamical facilitation mechanisms that have been revealed in many expreiments and numerical
Externí odkaz:
http://arxiv.org/abs/1510.06104
Publikováno v:
Macromol Rapid Commun. 2015 Jun;36(11):1115-21
Diffusion of long ring polymers in a melt is much slower than the reorganization of their internal structures. While direct evidences for entanglements have not been observed in the long ring polymers unlike linear polymer melts, threading between th
Externí odkaz:
http://arxiv.org/abs/1510.05793