Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Kristof M. Bal"'
Autor:
Daniil Marinov, Jean-François de Marneffe, Quentin Smets, Goutham Arutchelvan, Kristof M. Bal, Ekaterina Voronina, Tatyana Rakhimova, Yuri Mankelevich, Salim El Kazzi, Ankit Nalin Mehta, Pieter-Jan Wyndaele, Markus Hartmut Heyne, Jianran Zhang, Patrick C. With, Sreetama Banerjee, Erik C. Neyts, Inge Asselberghs, Dennis Lin, Stefan De Gendt
Publikováno v:
npj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-10 (2021)
Abstract The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcoge
Externí odkaz:
https://doaj.org/article/f7264bb1bbb04927a645eab375c746fc
Publikováno v:
Carbon
The free energy surface (FES) for carbon segregation from nickel nanoparticles is obtained from advanced molecular dynamics simulations. A suitable reaction coordinate is developed that can distinguish dissolved carbon atoms from segregated dimers, c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fbd94aa3a430bd3443a001e43113a5c
https://doi.org/10.1016/j.carbon.2020.09.059
https://doi.org/10.1016/j.carbon.2020.09.059
Publikováno v:
Physical Chemistry Chemical Physics. 23:4205-4216
While spectroscopic data on small hydrocarbons in interstellar media in combination with crossed molecular beam (CMB) experiments have provided a wealth of information on astrochemically relevant species, much of the underlying mechanistic pathways o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46609d0e1b8eaa2967c39c4677a15b0f
https://doi.org/10.1039/d0cp04542j
https://doi.org/10.1039/d0cp04542j
Publikováno v:
The Journal of Physical Chemistry C. 124:6747-6755
In this work, we use density functional theory calculations to study the combined effect of external electric fields, surface morphology, and surface charge on CO2 activation over Cu(111), Cu(211),...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::159e235e41fc468f4c27db723ed1454b
https://doi.org/10.1021/acs.jpcc.0c00778
https://doi.org/10.1021/acs.jpcc.0c00778
Autor:
Kristof M. Bal, Erik C. Neyts
Publikováno v:
The journal of chemical physics
We calculate bubble nucleation rates in a Lennard-Jones fluid through explicit molecular dynamics simulations. Our approach—based on a recent free energy method (dubbed reweighted Jarzynski sampling), transition state theory, and a simple recrossin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a154ccbb2fb472709181dc6fa2624d80
https://hdl.handle.net/10067/1920760151162165141
https://hdl.handle.net/10067/1920760151162165141
Publikováno v:
The journal of physical chemistry letters
We present an approach to incorporate the effect of vibrational nonequilibrium in molecular dynamics (MD) simulations. A perturbed canonical ensemble, in which selected modes are excited to higher temperature while all others remain equilibrated at l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e73d2bee55fd37abc59b85d4412e5bbd
https://doi.org/10.1021/acs.jpclett.9b03356
https://doi.org/10.1021/acs.jpclett.9b03356
Autor:
Vera Meynen, Inne Michielsen, Erik C. Neyts, Kristof M. Bal, Y. Uytdenhouwen, Annemie Bogaerts, Pegie Cool
Publikováno v:
Chemical engineering journal
Plasma (catalysis) reactors are increasingly being used for gas-based chemical conversions, providing an alternative method of energy delivery to the molecules. In this work we explore whether classical concepts such as equilibrium constants, (overal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c3891103698a2d6bf88064eebc54270
https://doi.org/10.1016/j.cej.2019.05.008
https://doi.org/10.1016/j.cej.2019.05.008
Autor:
Erik C. Neyts, Kristof M. Bal
Publikováno v:
Journal of physics: D: applied physics
The rate, selectivity and efficiency of plasma-based conversion processes is strongly affected by nonequilibrium phenomena. High concentrations of vibrationally excited molecules are such a plasma-induced effect. It is frequently assumed that vibrati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12937709c3967ae9e7b860e2f6bf1c8d
http://arxiv.org/abs/2105.03118
http://arxiv.org/abs/2105.03118
Autor:
Kristof M. Bal
Publikováno v:
Journal of chemical theory and computation
We introduce a simple enhanced sampling approach for the calculation of free energy differences and barriers along a one-dimensional reaction coordinate. First, a small number of short nonequilibrium simulations are carried out along the reaction coo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ec2c7ada25e054bc10315250644feb91
https://hdl.handle.net/10067/1846760151162165141
https://hdl.handle.net/10067/1846760151162165141
Autor:
Jean-Francois de Marneffe, Ankit Nalin Mehta, Quentin Smets, J.F Zhang, Sreetama Banerjee, Stefan De Gendt, Ekaterina N. Voronina, Tatyana Rakhimova, Pieter-Jan Wyndaele, Markus Heyne, Kristof M. Bal, Daniil Marinov, Dennis Lin, Inge Asselberghs, Goutham Arutchelvan, Yuri A. Mankelevich, Salim El Kazzi, Erik C. Neyts
Publikováno v:
npj 2D Materials and Applications
npj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-10 (2021)
npj 2D Materials and Applications, Vol 5, Iss 1, Pp 1-10 (2021)
The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TM
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cad96acd69b3082ae224262b7495320
https://hdl.handle.net/10067/1758710151162165141
https://hdl.handle.net/10067/1758710151162165141