Δημοσιεύσεις

42 results
2019
[42] Natural Gas Processing from Midstream to Downstream (), . [details] [pdf]
2018
[41] Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores (, , , , and ), In The Journal of Physical Chemistry C, volume 122, . [details] [pdf] [doi]
[40] Transport Properties of Shale Gas in Relation to Kerogen Porosity (, , and ), In The Journal of Physical Chemistry C, volume 122, . [details] [pdf] [doi]
[39] Understanding the rheological behavior of polymer nanocomposites: Non-equilibrium thermodynamics modeling coupled with detailed atomistic non-equilibrium molecular dynamics simulations (, , and ), In Materials Today: Proceedings, volume 5, . [details] [pdf] [doi]
[38] 3-Arm Star Pyrene-Functional PMMAs for efficient exfoliation of Graphite in Chloroform: Fabrication of Graphene-Reinforced Fibrous Veils (, , , , , , , and ), In Nanoscale, The Royal Society of Chemistry, . [details] [pdf] [doi]
[37] Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers (, , and ), In Macromolecules, volume 0, . [details] [pdf] [doi]
[36] Molecular Dynamics Study of an Atactic Poly(methyl methacrylate)-Carbon Nanotube Nanocomposite (, and ), In The Journal of Physical Chemistry B, American Chemical Society, . [details] [pdf] [doi]
[35] Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene (, , and ), In Soft Matter, The Royal Society of Chemistry, . [details] [pdf] [doi]
[34] Copper (I) Selenocyanate (CuSeCN) as a Novel Hole‐Transport Layer for Transistors, Organic Solar Cells, and Light‐Emitting Diodes (, , , , , , , , , , , and ), In Advanced Functional Materials, volume 28, . [details] [pdf] [doi]
[33] p‐Doping of Copper(I) Thiocyanate (CuSCN) Hole‐Transport Layers for High‐Performance Transistors and Organic Solar Cells (, , , , , , , , , and ), In Advanced Functional Materials, volume 0, . [details] [pdf] [doi]
[32] Defect Perovskites under Pressure: Structural Evolution of Cs2SnX6 (X = Cl, Br, I) (, , , , , , , , , and ), In The Journal of Physical Chemistry C, volume 122, . [details] [pdf] [doi]
[31] Remarkable Enhancement of the Hole Mobility in Several Organic Small‐Molecules, Polymers, and Small‐Molecule:Polymer Blend Transistors by Simple Admixing of the Lewis Acid p‐Dopant B(C6F5)3 (, , , , , , , , and ), In Advanced Science, volume 5, . [details] [pdf] [doi]
[30] Polyelectrolyte micelles in salt-free solutions: Micelle size and electrostatic potential (, and ), In Journal of Polymer Science Part B: Polymer Physics, volume 0, . [details] [pdf] [doi]
[29] Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1 (, , and ), In The Journal of Physical Chemistry C, . [details] [pdf] [doi]
2017
[28] Two-dimensional thio- and seleno-cyanates of Mo and W (, and ), In Journal of Physics: Condensed Matter, volume 29, . [details] [pdf] [doi]
[27] A microscopic view of graphene-oxide/poly(acrylic acid) physical hydrogels: effects of polymer charge and graphene oxide loading ( and ), In Soft Matter, The Royal Society of Chemistry, . [details] [pdf] [doi]
[26] Reverse micelles as antioxidant carriers: an experimental and molecular dynamics study (, , and ), In Langmuir, ACS Publications, . [details] [pdf] [doi]
[25] Computational investigation of fullerene-DNA interactions: Implications of fullerene’s size and functionalization on DNA structure and binding energetics (, , and ), In Journal of Molecular Graphics and Modelling, volume 74, . [details] [pdf] [doi]
[24] Unscrambling micro-solvation of -COOH and -NH groups in neat dimethyl sulfoxide: insights from 1H-NMR spectroscopy and computational studies (, , , , and ), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 19, . [details] [pdf] [doi]
[23] Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies (, , , , , and ), In Macromolecules, volume 50, . [details] [pdf] [doi]
[22] Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations (, and ), In Macromolecules, volume 50, . [details] [pdf] [doi]
[21] Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes (, , , , , , , , , , , , , , , , , , and ), In Biochimica et Biophysica Acta (BBA) - Biomembranes, volume 1859, . [details] [pdf] [doi]
[20] Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains (, , and ), In The Journal of Physical Chemistry B, volume 121, . [details] [pdf] [doi]
[19] Two-dimensional Mo(SCN) 2 : a novel MoS 2 -variant ( and ), In Journal of Physics: Condensed Matter, volume 29, . [details] [pdf] [doi]
[18] Intrinsic point defects in buckled and puckered arsenene: a first-principles study (, , , and ), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 19, . [details] [pdf] [doi]
[17] Ab initio investigation of the AlN:Er system (, and ), In Computational Materials Science, volume 138, . [details] [pdf] [doi]
[16] Pragmatic analysis of the electric submerged arc furnace continuum (, , and ), In Royal Society Open Science, The Royal Society, volume 4, . [details] [pdf] [doi]
[15] Molecular dynamics simulation of brushes formed by star polyelectrolytes under theta solvent conditions (, and ), In Journal of Polymer Science Part B: Polymer Physics, volume 55, . [details] [pdf] [doi]
[14] Two-dimensional metal-phosphorus monohydrides (), In FlatChem, volume 2, . [details] [pdf] [doi]
[13] Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals ( and ), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 19, . [details] [pdf] [doi]
[12] Microscopic Structure, Conformation, and Dynamics of Ring and Linear Poly(ethylene oxide) Melts from Detailed Atomistic Molecular Dynamics Simulations: Dependence on Chain Length and Direct Comparison with Experimental Data (, , , , , , , and ), In Macromolecules, volume 50, . [details] [pdf] [doi]
[11] Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields (, and ), In Fluid Phase Equilibria, . [details] [pdf] [doi]
[10] Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization (, , and ), In Energy & Fuels, volume 31, . [details] [pdf] [doi]
2016
[9] Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals (, and ), In Journal of Physics: Conference Series, volume 738, . [details] [pdf] [doi]
[8] Novel Au- and Ge-based two-dimensional materials formed through topotactic transitions of AlB2-like structures (), In Nanoscale, The Royal Society of Chemistry, volume 8, . [details] [pdf] [doi]
[7] Functionalization of two-dimensional phthalo-carbonitride with metal atoms (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [details] [pdf] [doi]
[6] Copper thiocyanate: polytypes, defects, impurities, and surfaces (), In Journal of Physics: Condensed Matter, volume 28, . [details] [pdf] [doi]
[5] Two-dimensional cyanates: stabilization through hydrogenation (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [details] [pdf] [doi]
[4] Phthalo-carbonitride: an ab initio prediction of a stable two-dimensional material (), In 2D Materials, volume 3, . [details] [pdf] [doi]
[3] Two-dimensional copper thio- and seleno-cyanates (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [details] [pdf] [doi]
[2] Functionalization of two-dimensional phthalo-carbonitride with metal atoms (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [details] [pdf] [doi]
[1] Bona-fide method for the determination of short range order and transport properties in a ferro-aluminosilicate slag (), In , The Author(s) SN -, volume 6, . [details] [pdf] [doi]