Supervising & Tutoring
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.
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