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MA: Master Thesis, BA: Bachelor Thesis, DA: Diploma Thesis,
FP: Forschungspraxis, IP: Ingenieurpraxis
Dissertation by Obaidur Rahaman
Rahaman, O.: Development of Reactive Force Fields and Empirical Scoring Functions for Drug Screening. Dissertation. University of Delaware.
Habilitation by Obaidur Rahaman
Publications at Simulation of Nanosystems for Energy Conversion, Prof. Alessio Gagliardi
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Publications at Institute of Structural Mechanics, Bauhaus-Universität Weimar, Weimar, Germany
- 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 24 2017 - 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 4 2017 - 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 47 2017 - 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 7 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 13 2016 - 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 70 2016 - Thermal conductivity and mechanical properties of nitrogenated holey graphene
B Mortazavi, O Rahaman, T Rabczuk, LFC Pereira
Carbon 106, 1-8 58 2016 - 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 14 2016 - 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 57 2016 - 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 7 2014 - Quantum mechanical estimation of Abraham hydrogen bond parameters using 1: 1 donor–acceptor complexes
O Rahaman, DJ Doren, DM Di Toro
Journal of Physical Organic Chemistry 27 (10), 783-793 4 2014
Publications at Laboratoire de Biochimie Théorique, IBPC, CNRS, UPR9080, Univ. Paris Diderot, Sorbonne Paris Cité, 13 rue Pierre et Marie Curie, 75005, Paris, France
- 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 7 2014 - Quantum mechanical estimation of Abraham hydrogen bond parameters using 1: 1 donor–acceptor complexes
O Rahaman, DJ Doren, DM Di Toro
Journal of Physical Organic Chemistry 27 (10), 783-793 4 2014 - 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 25 2013 - The effect of protein composition on hydration dynamics
O Rahaman, S Melchionna, D Laage, F Sterpone
Physical Chemistry Chemical Physics 15 (10), 3570-3576 18 2013
Publications at Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, United States
- Status and development of ReaxFF for biomaterials and their interactions with metal and metal oxide surfaces
A van Duin, SY Kim, O Rahaman
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242 2011 - Evaluation of Several Two-Step Scoring Functions Based on Linear Interaction Energy, Effective Ligand Size, and Empirical Pair Potentials for Prediction of Protein–Ligand Binding Geometry and Free Energy
O Rahaman, TP Estrada, DJ Doren, M Taufer, CL Brooks III, RS Armen
Journal of chemical information and modeling 51 (9), 2047-2065 21 2011 - 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), 249-261 131 2010 - 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, DJ Doren, D Raymand, K Hermansson
The Journal of Physical Chemistry A 114 (35), 9507-9514 125 2010 - Development of a ReaxFF reactive force field for aqueous chloride and copper chloride
O Rahaman, ACT Van Duin, VS Bryantsev, JE Mueller, SD Solares, WA Goddard III, DJ Doren
The Journal of Physical Chemistry A 114 (10), 3556-3568 49 2010 - Development of Reactive Force Fields and Empirical Scoring Functions for Drug Screening
O Rahaman
University of Delaware 2010 - Reactive force field modeling of Cu2+ and CuCl+ in aqueous solutions
O Rahaman, ACT van Duin, DJ Doren
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 238 2009