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2023

Chen, Yuwei and Zhang, Xiaolei and Zheng, Yunwu and Jiang, Jianchun and Long, Feng and Liu, Wei and Xu, Junming and Nie, Xiaoan (2023) Density functional theory study on biodiesel production from yeast lipid catalyzed by imidazolium ionic liquid. Journal of Molecular Liquids, 385. 122226. ISSN 0167-7322

Barrera, Maria Cecilia and Cree, Jordan and Gomes, José R. B. and Jorge, Miguel (2023) Polarization-consistent force field for ketones. Journal of Molecular Liquids, 383. 122070. ISSN 0167-7322

2022

Moreno-Leon, Carlos and Mack, Corin and Roy, Sudipta and ter Horst, Joop H. (2022) Solubility analysis of 18 active pharmaceutical ingredients and intermediates in the non-polar solvents dioxane, toluene and cyclopentyl methyl ether. Journal of Molecular Liquids, 367 (Part A). 120365. ISSN 0167-7322

Jorge, Miguel and Gomes, José R.B. and Barrera, Maria Cecilia (2022) The dipole moment of alcohols in the liquid phase and in solution. Journal of Molecular Liquids, 356. 119033. ISSN 0167-7322

2021

Jorge, Miguel and Gomes, José R. B. and Milne, Andrew W. (2021) Self-consistent electrostatic embedding for liquid phase polarization. Journal of Molecular Liquids, 322. 114550. ISSN 0167-7322

2020

Gouveia, José D. and Pérez-Sánchez, Germán and Santos, Sérgio M. and Carvalho, André P. and Gomes, José R.B. and Jorge, Miguel (2020) Mesoscale model of the synthesis of periodic mesoporous benzene-silica. Journal of Molecular Liquids, 316. 113861. ISSN 0167-7322

Tauanov, Z. and Lee, J. and Inglezakis, V. J. (2020) Mercury reduction and chemisorption on the surface of synthetic zeolite silver nanocomposites : equilibrium studies and mechanisms. Journal of Molecular Liquids, 305. 112825. ISSN 0167-7322

Skumiel, Andrzej and Kaczmarek, Katarzyna and Flak, Dorota and Rajnak, Michal and Antal, Iryna and Brząkała, Hubert (2020) The influence of magnetic nanoparticle concentration with dextran polymers in agar gel on heating efficiency in magnetic hyperthermia. Journal of Molecular Liquids, 304. 112734. ISSN 0167-7322

2019

Merekalov, A.S. and Shandryuk, G.A. and Bezborodov, V.S. and Otmakhova, O.A. and Mikhalyonok, S.G. and Kuz'menok, N.M. and Arol, A.S. and Osipov, M.A. and Talroze, R.V. (2019) Three in one : mesogenic aromatic acid as a liquid crystal matrix, a chiral dopant in liquid crystals and a stabilizer for nanoparticles. Journal of Molecular Liquids, 276. pp. 588-594. ISSN 0167-7322

2018

Osipov, M.A. and Ushakova, A.S. (2018) Orientational ordering and spatial distribution of Janus nanoparticles in lamellae diblock copolymers. Journal of Molecular Liquids, 267. pp. 330-336. ISSN 0167-7322

2014

Darvas, Maria and Jorge, Miguel and D. S. Cordeiro, M. Natalia and Jedlovszky, Pal (2014) Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations. Journal of Molecular Liquids, 189. 39–43. ISSN 0167-7322

2013

Asmadi, A. and Kirchner, T. and Abdallah, W. and Fedorov, M.V. and Stukan, M.R. (2013) Influence of the Drude charge value on the performance of polarisable water model : a test for microscopic and macroscopic parameters. Journal of Molecular Liquids, 188. pp. 245-251. ISSN 0167-7322

2011

Turton, David A. and Hunger, Johannes and Stoppa, Alexander and Thoman, Andreas and Candelaresi, Marco and Hefter, Glenn and Walther, Markus and Buchner, Richard and Wynne, Klaas (2011) Rattling the cage: Micro- to mesoscopic structure in liquids as simple as argon and as complicated as water. Journal of Molecular Liquids, 159 (1). pp. 2-8. ISSN 0167-7322

2009

Fedorov, Maxim V. and Goodman, Jonathan M. and Kolombet, Vladimir V. and Schumm, Stephan and Socorro, Ingrid M. (2009) Conformational changes of trialanine in sodium halide solutions: An in silico study. Journal of Molecular Liquids, 147 (1-2). pp. 117-123. ISSN 0167-7322

2005

Chuev, G N and Fedorov, M V (2005) Density functional study of fluorocarbon emulsions with adsorbed polymer surfactant. Journal of Molecular Liquids, 120 (1-3). pp. 155-157. ISSN 0167-7322

Fedorov, M V and Chuev, G N (2005) Wavelet method for solving integral equations of simple liquids. Journal of Molecular Liquids, 120 (1-3). pp. 159-162. ISSN 0167-7322