| Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization O Rahaman, ACT Van Duin, WA Goddard III, DJ Doren The Journal of Physical Chemistry B 115 (2), 249-261, 2011 | 200 | 2011 |
| Borophene as an anode material for Ca, Mg, Na or Li ion storage: a first-principle study B Mortazavi, A Dianat, O Rahaman, G Cuniberti, T Rabczuk Journal of Power Sources 329, 456-461, 2016 | 187 | 2016 |
| Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases ACT Van Duin, VS Bryantsev, MS Diallo, WA Goddard, O Rahaman, ... The Journal of Physical Chemistry A 114 (35), 9507-9514, 2010 | 173 | 2010 |
| First-principles investigation of mechanical properties of silicene, germanene and stanene B Mortazavi, O Rahaman, M Makaremi, A Dianat, G Cuniberti, T Rabczuk Physica E: Low-dimensional Systems and Nanostructures 87, 228-232, 2017 | 163 | 2017 |
| Mechanical responses of borophene sheets: a first-principles study B Mortazavi, O Rahaman, A Dianat, T Rabczuk Physical Chemistry Chemical Physics 18 (39), 27405-27413, 2016 | 125 | 2016 |
| Thermal conductivity and mechanical properties of nitrogenated holey graphene B Mortazavi, O Rahaman, T Rabczuk, LFC Pereira Carbon 106, 1-8, 2016 | 123 | 2016 |
| Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study B Mortazavi, O Rahaman, S Ahzi, T Rabczuk Applied Materials Today 8, 60-67, 2017 | 114 | 2017 |
| Development of a ReaxFF reactive force field for aqueous chloride and copper chloride O Rahaman, ACT Van Duin, VS Bryantsev, JE Mueller, SD Solares, ... The Journal of Physical Chemistry A 114 (10), 3556-3568, 2010 | 68 | 2010 |
| Unfolding pathways of human serum albumin: evidence for sequential unfolding and folding of its three domains MK Santra, A Banerjee, O Rahaman, D Panda International journal of biological macromolecules 37 (4), 200-204, 2005 | 62 | 2005 |
| Molecular dynamics simulations of a DMPC bilayer using nonadditive interaction models JE Davis, O Rahaman, S Patel Biophysical journal 96 (2), 385-402, 2009 | 61 | 2009 |
| Multiple‐probe analysis of folding and unfolding pathways of human serum albumin: Evidence for a framework mechanism of folding MK Santra, A Banerjee, SS Krishnakumar, O Rahaman, D Panda European journal of biochemistry 271 (9), 1789-1797, 2004 | 61 | 2004 |
| Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension O Rahaman, B Mortazavi, A Dianat, G Cuniberti, T Rabczuk FlatChem 1, 65-73, 2017 | 43 | 2017 |
| A structural insight into mechanical strength of graphene-like carbon and carbon nitride networks O Rahaman, B Mortazavi, A Dianat, G Cuniberti, T Rabczuk Nanotechnology 28 (5), 055707, 2016 | 38 | 2016 |
| How conformational flexibility stabilizes the hyperthermophilic elongation factor g-domain M Kalimeri, O Rahaman, S Melchionna, F Sterpone The Journal of Physical Chemistry B 117 (44), 13775-13785, 2013 | 34 | 2013 |
| A first-principles study on the effect of oxygen content on the structural and electronic properties of silicon suboxide as anode material for lithium ion batteries O Rahaman, B Mortazavi, T Rabczuk Journal of Power Sources 307, 657-664, 2016 | 32 | 2016 |
| The effect of protein composition on hydration dynamics O Rahaman, S Melchionna, D Laage, F Sterpone Physical Chemistry Chemical Physics 15 (10), 3570-3576, 2013 | 29 | 2013 |
| Evaluation of several two-step scoring functions based on linear interaction energy, effective ligand size, and empirical pair potentials for prediction of protein–ligand … O Rahaman, TP Estrada, DJ Doren, M Taufer, CL Brooks III, RS Armen Journal of chemical information and modeling 51 (9), 2047-2065, 2011 | 28 | 2011 |
| Deep learning total energies and orbital energies of large organic molecules using hybridization of molecular fingerprints O Rahaman, A Gagliardi Journal of Chemical Information and Modeling 60 (12), 5971-5983, 2020 | 18 | 2020 |
| Role of internal water on protein thermal stability: The case of homologous G domains O Rahaman, M Kalimeri, S Melchionna, J Hénin, F Sterpone The Journal of Physical Chemistry B 119 (29), 8939-8949, 2015 | 16 | 2015 |
| Configurational disorder of water hydrogen-bond network at the protein dynamical transition O Rahaman, M Kalimeri, M Katava, A Paciaroni, F Sterpone The Journal of Physical Chemistry B 121 (28), 6792-6798, 2017 | 13 | 2017 |
Timon RabczukBauhaus University WeimarVerified email at uni-weimar.de
