Δημοσιεύσεις

83 results
2020
[83] Effect of pH and Molecular Length on the Structure and Dynamics of Linear and Short-Chain Branched Poly(ethylene imine) in Dilute Solution: Scaling Laws from Detailed Molecular Dynamics Simulations (), In J. Phys. Chem. B, volume 124, . [details] [pdf] [doi]
[82] Molecular Dynamics Simulation of the Diffusion Dynamics of Linear DNA Fragments in Dilute Solution with the Parmbsc1 Force Field and Comparison with Experimental Data and Theoretical Models (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[81] Phase Boundary and Salt Partitioning in Coacervate Complexes Formed between Poly(acrylic acid) and Poly(N,N-dimethylaminoethyl methacrylate) from Detailed Atomistic Simulations Combined with Free Energy Perturbation and Thermodynamic Integration Calculations (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[80] Zinc Vacancy–Hydrogen Complexes as Major Defects in ZnO Nanowires Grown by Chemical Bath Deposition (), In J. Phys. Chem. C, volume 124, . [details] [pdf] [doi]
[79] Self-assembled Monolayer Enables HTL-free Organic Solar Cells with 18% Efficiency and Improved Operational Stability ( and ), In ACS Energy Letters, volume in press, . [details] [pdf] [doi]
[78] Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability (), In Nature Communications, volume 11, . [details] [pdf] [doi]
[77] 17.1% Efficient Single‐Junction Organic Solar Cells Enabled by n‐Type Doping of the Bulk‐Heterojunction, In Advanced Science, volume 7, . [details] [pdf] [doi]
[76] A universal solution processed interfacial bilayer enabling ohmic contact in organic and hybrid optoelectronic devices (), In Energy and Environmental Science, volume 13, . [details] [pdf] [doi]
[75] Self-assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments (), In J. Phys. Chem. B, . [details] [pdf] [doi]
[74] Effect of polymer concentration on the structure and dynamics of short poly(n,n-dimethylaminoethyl methacrylate) in aqueous solution: A combined experimental and molecular dynamics study (), In J. Phys. Chem. B, volume 124, . [details] [pdf] [doi]
[73] Size and Diffusivity of Polymer Rings in Linear Polymer Matrices: The Key Role of Threading Events (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[72] Structure and Conformation of a Crystalline P3HT Film Adsorbed on an Alkanethiol Self‐Assembled Monolayer Deposited on Gold (), In Macromolecular Theory and Simulations, volume 29, . [details] [pdf] [doi]
[71] Dynamic Heterogeneity in Ring-Linear Polymer Blends (), In Polymers, volume 12, . [details] [pdf] [doi]
[70] Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations (), In J. Chem. Theory Comput., volume 16, . [details] [pdf] [doi]
[69] Decorated Dislocations against Phonon Propagation for Thermal Management (), In ACS Applied Energy Materials, volume 3, . [details] [pdf] [doi]
[68] Observation of the Direct Energy Band Gaps of Defect-Tolerant Cu3N by Ultrafast Pump-Probe Spectroscopy (), In The Journal of Physical Chemistry C, volume 124, . [details] [pdf] [doi]
[67] Molecular Dynamics Simulations of Hydrated Poly(amidoamine) Dendrimer/Graphene Oxide Nanocomposite Membranes (), In J. Phys. Chem. C, . [details] [pdf] [doi]
[66] Atomistic Simulations of Long-Chain Polyethylene Melts Flowing Past Gold Surfaces: Structure and Wall-Slip (), In Mol. Phys., volume 17, . [details] [pdf] [doi]
2019
[65] Use of the Phen-NaDPO:Sn(SCN)2 Blend as Electron Transport Layer Results to Consistent Efficiency Improvements in Organic and Hybrid Perovskite Solar Cells (), In Advanced Functional Materials, volume 29, . [details] [pdf]
[64] Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment (), In Macromolecules, volume 52, . [details] [pdf] [doi]
[63] Emergence of valley selectivity in monolayer tin(ii) sulphide ( and ), In Nanoscale Adv., RSC, . [details] [pdf] [doi]
[62] Single Nanoparticle Activities in Ensemble: A Study on Pd Cluster Nanoportals for Electrochemical Oxygen Evolution Reaction (, , , , , , , and ), In The Journal of Physical Chemistry C, volume 123, . [details] [pdf] [doi]
[61] In Situ Observation of Metal to Metal Oxide Progression: A Study of Charge Transfer Phenomenon at Ru–CuO Interfaces (, , , , , , , , and ), In ACS Nano, . [details] [pdf] [doi]
[60] Ab initio study on structural and electronic properties of ReOFeAs (Re: La, Sm, Nd, Ce, Gd) under hydrostatic pressure (), In Journal of Physics Communications, IOP Publishing, volume 3, . [details] [pdf] [doi]
[59] Introducing a Nonvolatile N-Type Dopant Drastically Improves Electron Transport in Polymer and Small-Molecule Organic Transistors (, , , , , , , and ), In Advanced Functional Materials, volume 29, . [details] [pdf] [doi]
[58] Addition of the Lewis Acid Zn(C6F5)2 Enables Organic Transistors with a Maximum Hole Mobility in Excess of 20 cm2 V−1 s−1 (, , , , , , , , , , and ), In Advanced Materials, . [details] [pdf] [doi]
[57] High Polymer Mass Densities at the Mouths of Carbon Nanotubes (CNTs) Control the Diffusion of Small Molecules through CNT-Based Polymer Nanocomposite Membranes (, and ), In The Journal of Physical Chemistry B, volume 123, . [details] [pdf] [doi]
[56] Molecular dynamics simulation of α-unsubstituted oligo-thiophenes: dependence of their high-temperature liquid-crystalline phase behaviour on molecular length (, and ), In J. Mater. Chem. C, The Royal Society of Chemistry, volume 7, . [details] [pdf] [doi]
[55] Structure Distribution of Gaseous Ions in Strong Electrostatic Fields ( and ), In The Journal of Physical Chemistry A, volume 123, . [details] [pdf] [doi]
[54] Atomic-resolution imaging of surface and core melting in individual size-selected Au nanoclusters on carbon (, , and ), In Nature communications, Nature Publishing Group, volume 10, . [details] [pdf] [doi]
[53] On the interplay between the local structure and dynamics in low concentration mixtures of H2O and HOD in the [Emim+][TF2N−] room temperature ionic liquid (, , and ), In Journal of Molecular Liquids, . [details] [pdf] [doi]
[52] Structural, Electronic and Vibrational Properties of Al4C3 (, , , , , and ), In physica status solidi (b), . [details] [pdf] [doi]
[51] Ultrafast rotational motions of supported nanoclusters probed by electron diffraction (, , , , , , , and ), In Nanoscale Horiz., The Royal Society of Chemistry, . [details] [pdf] [doi]
[50] Effect of pH and Molecular Length on the Structure and Dynamics of Short Poly(acrylic acid) in Dilute Solution: Detailed Molecular Dynamics Study ( and ), In The Journal of Physical Chemistry B, volume 123, . [details] [pdf] [doi]
[49] Highly sensitive and room temperature detection of ultra-low concentrations of O3 using self-powered sensing elements of Cu2O nanocubes (, , , , , and ), In Nanoscale Adv., RSC, volume 1, . [details] [pdf] [doi]
[48] Effect of organic coating on the charge distribution of CoFe2O4 nanoparticles (, , and ), In Journal of Alloys and Compounds, volume 796, . [details] [pdf] [doi]
[47] Charge distribution on the water/γ-Fe2O3 interface (, , , and ), In Journal of Magnetism and Magnetic Materials, volume 484, . [details] [pdf] [doi]
[46] Directed motion of a polyelectrolyte micelle along tethered chains of oppositely charged polyelectrolyte brush (, and ), In Journal of Polymer Science Part B: Polymer Physics, volume 0, . [details] [pdf] [doi]
[45] Natural Gas Processing from Midstream to Downstream (), . [details] [pdf]
2018
[44] 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]
[43] Scaling Laws for the Conformation and Viscosity of Ring Polymers in the Crossover Region around Me from Detailed Molecular Dynamics Simulations (, , and ), In ACS Macro Letters, volume 7, . [details] [pdf] [doi]
[42] Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code (, , and ), In Polymers, volume 10, . [details] [pdf] [doi]
[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] 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]
[37] 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]
[36] Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene (, , and ), In Soft Matter, The Royal Society of Chemistry, . [details] [pdf] [doi]
[35] 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]
[34] 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]
[33] 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]
[32] 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]
[31] 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]
[30] Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1 (, , and ), In The Journal of Physical Chemistry C, . [details] [pdf] [doi]
[29] Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked “Supermolecules,” and Functionalized Supramolecular Assemblies (, , and ), In The Journal of Physical Chemistry C, volume 122, . [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]