Farzaneh Sarrami
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Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures
LJ Yu, F Sarrami, RJ O’Reilly, A Karton
Chemical Physics 458, 1-8, 2015
Heterologous biosynthesis of elsinochrome A sheds light on the formation of the photosensitive perylenequinone system
J Hu, F Sarrami, H Li, G Zhang, KA Stubbs, E Lacey, SG Stewart, A Karton, ...
Chemical science 10 (5), 1457-1465, 2019
Sol-Gel auto-combustion synthesis and physicochemical properties of BaAl2O4 nanoparticles; electrochemical hydrogen storage performance and density functional theory
A Salehabadi, M Salavati-Niasari, F Sarrami, A Karton
Renewable Energy 114, 1419-1426, 2017
Dy3Al2(AlO4)3 ceramic nanogarnets: Sol-gel auto-combustion synthesis, characterization and joint experimental and computational structural analysis for electrochemical hydrogen …
AK A. Salehabadi, F. Sarrami, M. Salavati-Niasari, T. Gholami, D. Spagnoli
Journal of Alloys and Compounds 744, 574-582, 2018
Study of dual encapsulation possibility of hydrophobic and hydrophilic drugs into a nanocarrier based on bio-polymer coated graphene oxide using density functional theory …
S Moradi, M Taran, P Mohajeri, K Sadrjavadi, F Sarrami, A Karton, ...
Journal of Molecular Liquids 262, 204-217, 2018
An assessment of theoretical procedures for π-conjugation stabilisation energies in enones
LJ Yu, F Sarrami, A Karton, RJ O’Reilly
Molecular Physics 113 (11), 1284-1296, 2015
Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?
LJ Yu, F Sarrami, RJ O'Reilly, A Karton
Molecular Physics 114 (1), 21-33, 2016
Effect of H3O+ on the Structure and Dynamics of Water at the Interface with Phospholipid Bilayers
E Deplazes, F Sarrami, D Poger
The Journal of Physical Chemistry B 124 (8), 1361-1373, 2020
Computational design of bio-inspired carnosine-based HOBr antioxidants
F Sarrami, LJ Yu, A Karton
Journal of Computer-Aided Molecular Design 31 (10), 905-913, 2017
A computational investigation of the sulphuric acid‐catalysed 1, 4‐hydrogen transfer in higher Criegee intermediates
F Sarrami, FA Mackenzie‐Rae, A Karton
International Journal of Quantum Chemistry 118 (14), e25599, 2018
Sulphuric acid-catalysed formation of hemiacetal from glyoxal and ethanol
F Sarrami, LJ Yu, W Wan, A Karton
Chemical Physics Letters 675, 27-34, 2017
Thermochemistry of icosahedral closo-dicarboranes: a composite ab initio quantum-chemical perspective
F Sarrami, LJ Yu, A Karton
Canadian Journal of Chemistry 94 (12), 1082-1089, 2016
Electrochemical oxygen reduction reaction at conductive polymer PEDOT: Insight from ab initio molecular dynamics simulations
F Sarrami, V Gueskine, I Zozoulenko
Chemical Physics 551, 111308, 2021
Mechanistic insights into the water-catalysed ring-opening reaction of vitamin E by means of double-hybrid density functional theory
F Sarrami, AA Kroeger, A Karton
Chemical Physics Letters 708, 123-129, 2018
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