Topic Expertise:

Molecular Dynamics

Contact:

Molecular Dynamics, University of Bordeaux, France.

School of Energy Science and Engineering (ESE),

Vidyasirimedhi Institute of Science and Technology (VISTEC), Wangchan Valley, Rayong, THAILAND

Tel: +66(0) 33 01 4256 | email: contact@vistec.ac.th

Publications:

Journal, Article

Mechanistic insights into the self-esterification of lactic acid under neutral and acidic conditions

Pengthong P.

Journal of Molecular Structure ,2023, 1273 134336

Journal, Article

MD studies of methanol confined in the metal-organic framework MOF MIL-88B-Cl

Siwaipram S.

Journal of Molecular Liquids ,2022, 359 119252

Journal, Article

Molecular Insight into the Swelling of a MOF: A Force-Field Investigation of Methanol Uptake in MIL-88B(Fe)-Cl

Siwaipram S.

Journal of Physical Chemistry C ,2021, 12523 

Journal, Article

Development of a MOF-FF-compatible interaction model for liquid methanol and Cl⁻ in methanol

Siwaipram S.

Journal of Molecular Liquids ,2019, 285 

Journal, Article

The Hitchhiker’s guide to molecular dynamics: A lecture companion, mostly for master’s and PhD students interested in using molecular dynamics simulations

Bopp P.A.

ChemTexts ,2018, 41 2

Journal, Article

Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution

Marchand G.

Journal of Chemical Physics ,2015, 14322 224505

Journal, Article

Water-Methanol Mixtures: Simulations of Mixing Properties over the Entire Range of Mole Fractions

Soetens J.

Journal of Physical Chemistry B ,2015, 11927 

Journal, Article

The molecular dynamics

Bopp P.A.

Chemie in Unserer Zeit ,2014, 485 

Journal, Article

Formic acid on TiO_{2- x} (110): Dissociation, motion, and vacancy healing

Hu S.

Journal of Physical Chemistry C ,2014, 11827 

Journal, Article

Enantioselective recognition at mesoporous chiral metal surfaces

Wattanakit C.

Nature Communications ,2014, 5 3325

Journal, Note

Alfred Klemm, connoisseur and collector of books and fine arts

Vogel C.

Zeitschrift fur Naturforschung - Section C Journal of Biosciences ,2013, 68 A1-2 

Journal, Article

Molecular simulations of hydrated proton exchange membranes: The structure

Marchand G.

Zeitschrift fur Naturforschung - Section C Journal of Biosciences ,2013, 68 A1-2 

Journal, Article

Different structures give similar vibrational spectra: The case of OH ^- in aqueous solution

Mitev P.D.

Journal of Chemical Physics ,2013, 1386 064503

Journal, Editorial

To alfred klemm on the occasion of his 100th birthday

Bopp P.

Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences ,2013, 681-2 

Journal, Article

Non-equilibrium molecular dynamics simulation of the thermocapillary effect

Maier H.

Canadian Journal of Chemical Engineering ,2012, 904 

Journal, Article

Ion clusters and ion-water potentials in MD-simulations

Bopp P.

Condensed Matter Physics ,2012, 152 23001

Journal, Article

MD simulations of the Soret effect in simple partially miscible binary biphasic mixtures

Maier H.

Chemical Physics Letters ,2011, 518 

Journal, Article

Water dynamics in chabazite

Chanajaree R.

Microporous and Mesoporous Materials ,2011, 1461-3 

Journal, Article

The vibrating hydroxide ion in water

Hermansson K.

Chemical Physics Letters ,2011, 5141-3 

Journal, Article

On the hydration structure of LiCl aqueous solutions: A reverse Monte Carlo based combination of diffraction data and molecular dynamics simulations

Harsányi I.

Journal of Molecular Liquids ,2011, 1581 

Journal, Article

Density functional theory evidence for an electron hopping process in single-walled carbon nanotube-mediated redox reactions

Nongnual T.

Carbon ,2010, 485 

Journal, Article

Density functional calculations of structural and electronic properties of a BN-doped carbon nanotube

Krainara N.

Carbon ,2010, 481 

Journal, Article

Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range

Ibuki K.

Journal of Molecular Liquids ,2009, 1471-2 

Journal, Article

The permeation of methane molecules through silicalite-1 surfaces

Thompho S.

Journal of Physical Chemistry A ,2009, 11310 

Journal, Article

Structure and dynamics of water confined in single-wall nanotubes

Nanok T.

Journal of Physical Chemistry A ,2009, 11310 

Read more research