71. A molecular dynamics study of water-soluble polymers: analysis of force fields from atomistic simulations. Issue 4 (24th March 2019) Authors: Rukmani, Shalini J.; Kupgan, Grit; Anstine, Dylan M.; Colina, Coray M. Journal: Molecular simulation Issue: Volume 45:Issue 4/5(2019) Page Start: 310 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
72. A molecular dynamics study on the thermal rectification effect at the solid–liquid interfaces between the face-centred cubic (FCC) of gold (Au) with the surfaces of (100), (110) and (111) crystal planes facing the liquid methane (CH4). Issue 1 (2nd January 2019) Authors: Saleman, Abdul Rafeq bin; Chilukoti, Hari Krishna; Kikugawa, Gota; Ohara, Taku Journal: Molecular simulation Issue: Volume 45:Issue 1(2019) Page Start: 68 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
73. A Monte Carlo simulation study to predict the solubility of H2S in ionic liquids with 1-butyl-3-methylimidazolium ([C4mim+]) cation and tetrafluoroborate ([BF4−]), hexaflorophosphate ([PF6−]) and bis(trifluoromethanesulfonyl)amide ([Tf2N−]) anions. Issue 4 (4th March 2017) Authors: Singh, Ramesh Journal: Molecular simulation Issue: Volume 43:Issue 4(2017) Page Start: 291 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
74. A multi target approach to control chemical reactions in their inhomogeneous solvent environment. (6th October 2015) Authors: Keefer, Daniel; Thallmair, Sebastian; Zauleck, Julius P P; Vivie-Riedle, Regina de Journal: Journal of physics Issue: Volume 48:Number 23(2015:Dec. 01) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
75. A multi-scale computational study on the mechanism of protonation of isobutene and 2-butene over HY zeolite. Issue 13 (2nd November 2017) Authors: Ren, Kui; Long, Jun; Ren, Qiang; Li, Yongxiang; Dai, Zhenyu Journal: Molecular simulation Issue: Volume 43:Issue 13/16(2017) Page Start: 1348 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
76. A multiple scattering theoretical approach to time delay in high energy core-level photoemission of heteronuclear diatomic molecules. (18th May 2022) Authors: Tamura, Y; Yamazaki, K; Ueda, K; Hatada, K Journal: Journal of physics Issue: Volume 55:Number 10(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
77. A multiscale study of the boundary layer development for microfluidic system. Issue 16 (1st November 2016) Authors: Lopez, Maurin; Chen, James; Palochko, Vada A. Journal: Molecular simulation Issue: Volume 42:Issue 16(2016) Page Start: 1370 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
78. A neural network interface for DL_POLY and its application to liquid water. Issue 2 (11th February 2021) Authors: Sukuba, Ivan; Chen, Lei; Probst, Michael; Kaiser, Alexander Journal: Molecular simulation Issue: Volume 47:Issue 2/3(2021) Page Start: 113 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
79. A new derivation of the Hodgkin-Huxley equation for the propagating action potential. Issue 6 (2nd May 2016) Authors: Perram, John W. Journal: Molecular simulation Issue: Volume 42:Issue 6/7(2016) Page Start: 596 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
80. A new kinetic Monte Carlo scheme with Gibbs ensemble to determine vapour–liquid equilibria. Issue 2 (22nd January 2017) Authors: Tan, Shiliang Johnathan; Do, D. D.; Nicholson, D. Journal: Molecular simulation Issue: Volume 43:Issue 2(2017) Page Start: 76 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗