11. A computational investigation of the interaction between As3+ and deoxynucleotides. Issue 10 (3rd July 2019) Authors: Yu, Huaxing; Yuan, Min; Cao, Hui; Ye, Tai; Yu, Jinsong; Xu, Fei Journal: Molecular simulation Issue: Volume 45:Issue 10(2019) Page Start: 769 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
12. A computational investigation on the cyclohexylamine recognition using the pure and Cu-doped BN nanotube. Issue 4 (4th March 2023) Authors: Kadhim, Mustafa M.; Taban, Taleeb Zedan; Abdullaha, Sallal A.H.; Al-Shati, Ahmed Salah; Rheima, Ahmed Mahdi; Hachim, Safa K. Journal: Molecular simulation Issue: Volume 49:Issue 4(2023) Page Start: 386 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
13. A computational study on molecular structure, multiple interactions, chemical reactivity and molecular docking studies on 6[D (−) α-amino-phenyl-acetamido] penicillanic acid (ampicillin). Issue 11 (23rd July 2016) Authors: Shukla, Anuradha; Khan, Eram; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti Journal: Molecular simulation Issue: Volume 42:Issue 11(2016) Page Start: 863 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
14. A computer simulation study of the hierarchical assembly behaviour of triblock patchy particles. Issue 9 (13th June 2019) Authors: Li, Yan-Chun; Zhang, Ni-Boqia; Wei, Zhen; Li, Bing-Yu; Li, Mei-Ting; Li, Yang Journal: Molecular simulation Issue: Volume 45:Issue 9(2019) Page Start: 759 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
15. A computer simulation study of the influence of microwave sensitisation on interaction between nanoparticles and cell membrane. Issue 6 (13th April 2021) Authors: Yue, Kai; Jin, Xiucheng; Wei, Yiang; Zhong, Weishen; Zhang, Genpei; Zhang, Xinxin Journal: Molecular simulation Issue: Volume 47:Issue 6(2021) Page Start: 490 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
16. A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers. Issue 7 (3rd May 2018) Authors: Debnath, Jayashrita; Kunnikuruvan, Sooraj; Sinha, Nishant; Parandekar, Priya V.; Prakash, Om; Tsotsis, Thomas K.; Nair, Nisanth N. Journal: Molecular simulation Issue: Volume 44:Issue 7(2018) Page Start: 582 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
17. A density functional theory evaluation on silicon doped boron nitride nanocones: ibuprofen drug sensing characterisation. Issue 15 (12th October 2020) Authors: Zuo, Xia; Geng, Lijuan; Gao, Hongzhu; Liu, Bensheng; Wu, Liang Journal: Molecular simulation Issue: Volume 46:Issue 15(2020) Page Start: 1164 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
18. A density functional theory parameterised neural network model of zirconia. Issue 8 (24th May 2018) Authors: Wang, Chen; Tharval, Akshay; Kitchin, John R. Journal: Molecular simulation Issue: Volume 44:Issue 8(2018) Page Start: 623 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
19. A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies. Issue 5 (13th April 2017) Authors: Xie, Tianjun; Sarupria, Sapna; Getman, Rachel B. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 370 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
20. A DFT based assay for tailor-made terpyridine ligand–metal complexation properties. Issue 8 (23rd May 2016) Authors: Joshi, Krati; Krishnamurty, Sailaja; Singh, Iksha; Selvaraj, Kaliaperumal Journal: Molecular simulation Issue: Volume 42:Issue 8(2016) Page Start: 618 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗