Publications

173 results
2022
[173] A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials (, , , and ), In MethodsX, . [details] [pdf] [doi]
[172] The Role of Oxidation Pattern and Water Content in the Spatial Arrangement and Dynamics of Oxidized Graphene-Based Aqueous Dispersions (, , , and ), In International Journal of Molecular Sciences, volume 23, . [details] [pdf] [doi]
[171] Investigation of water desalination/purification with molecular dynamics and machine learning techniques (), In AIMS Materials Science, volume 9, . [details] [pdf] [doi]
[170] On the melting point depression, coalescence, and chemical ordering of bimetallic nanoparticles: the miscible Ni–Pt system (, and ), In Nanoscale Adv., RSC, . [details] [pdf] [doi]
[169] The Electrical Conductivity of Ionic Liquids: Numerical and Analytical Machine Learning Approaches (, and ), In Fluids, volume 7, . [details] [pdf] [doi]
[168] Calculating Material Properties with Purely Data-Driven Methods: From Clusters to Symbolic Expressions (), In Proceedings of the 12th Hellenic Conference on Artificial Intelligence, Association for Computing Machinery, . [details] [pdf] [doi]
[167] Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls (, , , and ), In Proceedings of the 12th Hellenic Conference on Artificial Intelligence, Association for Computing Machinery, . [details] [pdf] [doi]
[166] Water to cyclohexane transfer free energy calculations for a carbon nanotube (), In Carbon Trends, volume 9, . [details] [pdf] [doi]
[165] Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study (, , and ), In Journal of Molecular Liquids, volume 365, . [details] [pdf] [doi]
[164] Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin (, , , and ), In Journal of Molecular Graphics and Modelling, . [details] [pdf] [doi]
[163] A combined clustering/symbolic regression framework for fluid property prediction (, , and ), In Physics of Fluids, volume 34, . [details] [pdf] [doi]
[162] Unraveling the mechanisms of carbon nanotube growth by chemical vapor deposition (, , , and ), In Chemical Engineering Journal, . [details] [pdf] [doi]
[161] Fabrication and characterisation of ZnO@TiO2 core/shell nanowires using a versatile kinetics-controlled coating growth method (, , , , , , , , and ), In Applied Surface Science, volume 594, . [details] [pdf] [doi]
[160] Cost effective modification of SmCo5-type alloys (, , , and ), In AIP Advances, volume 12, . [details] [pdf] [doi]
[159] Ab initio, artificial neural network predictions and experimental synthesis of mischmetal alloying in Sm–Co permanent magnets (, , , , and ), In Nanoscale, The Royal Society of Chemistry, volume 14, . [details] [pdf] [doi]
[158] Modulating the growth of chemically deposited ZnO nanowires and the formation of nitrogen- and hydrogen-related defects using pH adjustment (, , , , , and ), In Nanoscale Adv., volume 4, . [details] [pdf] [doi]
[157] Chlorine-Infused Wide-Band Gap p-CuSCN/n-GaN Heterojunction Ultraviolet-Light Photodetectors (, , , , , , , , , , , , , and ), In ACS Applied Materials & Interfaces, volume 14, . [details] [pdf] [doi]
[156] Mechanical properties of glassy polymer nanocomposites via atomistic and continuum models: The role of interphases (, , , and ), In Computer Methods in Applied Mechanics and Engineering, volume 395, . [details] [pdf] [doi]
[155] Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes (, and ), In Macromolecular Theory and Simulations, volume n/a, . [details] [pdf] [doi]
[154] p-Type Iodine-Doping of Cu3N and Its Conversion to γ-CuI for the Fabrication of γ-CuI/Cu3N p-n Heterojunctions (, , , and ), In Electronic Materials, volume 3, . [details] [pdf] [doi]
[153] Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels (), In Scientific Reports volume, volume 12, . [details] [pdf] [doi]
2021
[152] Thermodynamic analysis of oligomeric blends by applying the Kirkwood-Buff theory of solutions (, and ), In Journal of Physics: Conference Series, IOP Publishing, volume 2090, . [details] [pdf] [doi]
[151] Study of Candesartan (CAN)Cilexetil: 2-Hydroxypropyl-β-Cyclodextrin InteractionsInteractions: A Computational Approach Using Steered Molecular DynamicsMolecular dynamics Simulations ( and ), Chapter in (Mavromoustakos, Thomas, Tzakos, Andreas G., Durdagi, Serdar, eds.), . [details] [pdf] [doi]
[150] Structural and magnetic properties of SmCo5−XNiX intermetallic compounds (), In Journal of Alloys and Compounds, volume 882, . [details] [pdf] [doi]
[149] Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations (, , , , , , , , , , and ), In Macromolecules, volume 54, . [details] [pdf] [doi]
[148] Machine Learning in Magnetic Materials (, and ), In physica status solidi (b), volume 258, . [details] [pdf] [doi]
[147] A study of the micellar aggregation of aqueous N, N, N-decyltrimethyl ammonium chloride via extended microsecond-time atomistic molecular dynamics simulation and realistic potential models ( and ), In Journal of Molecular Liquids, Elsevier, volume 331, . [details] [pdf] [doi]
[146] Individual Contributions of Adsorbed and Free Chains to Microscopic Dynamics of Unentangled poly(ethylene Glycol)/Silica Nanocomposite Melts and the Important Role of End Groups: Theory and Simulation (, , and ), In Macromolecules, volume 54, . [details] [pdf] [doi]
[145] Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles (, and ), In Polymers, volume 13, . [details] [pdf] [doi]
[144] Lithium-Ion Desolvation Induced by Nitrate Additives Reveals New Insights into High Performance Lithium Batteries (, , , , , , , , , , , , , , and ), In Advanced Functional Materials, volume 31, . [details] [pdf] [doi]
[143] N-Doping improves charge transport and morphology in the organic non-fullerene acceptor O-IDTBR ( and ), In J. Mater. Chem. C,, volume 9, . [details] [pdf] [doi]
[142] Molecular simulation of the morphology and viscosity of aqueous micellar solutions of sodium lauryl ether sulfate (SLEnS) (, , and ), In JPhys Materials, volume 4, . [details] [pdf] [doi]
[141] Structure and Dynamics of Highly Attractive Polymer Nanocomposites in the Semi-Dilute Regime: The Role of Interfacial Domains and Bridging Chains (, and ), In Polymers, volume 13, . [details] [pdf] [doi]
[140] From Order to Disorder of Alkanethiol Self-Assembled Monolayers on Complex Au (211), (221), and (311) Surfaces: Impact of the Substrate (, , and ), In The Journal of Physical Chemistry C, volume 125, . [details] [pdf] [doi]
[139] Ni-doped MoS2 modified graphitic carbon nitride layered hetero-nanostructures as highly efficient photocatalysts for environmental remediation (, , , , , , , and ), In Applied Catalysis B: Environmental, volume 297, . [details] [pdf] [doi]
[138] A Low-Power CuSCN Hydrogen Sensor Operating Reversibly at Room Temperature (, , , , , , , , , , , and ), In Advanced Functional Materials, . [details] [pdf] [doi]
[137] Using Two Compatible Donor Polymers Boosts the Efficiency of Ternary Organic Solar Cells to 17.7% (, , , , , , , , , and ), In Chemistry of Materials, volume 33, . [details] [pdf] [doi]
[136] Epitaxial HfTe2 Dirac semimetal in the 2D limit (, , , , , , and ), In APL Materials, volume 9, . [details] [pdf] [doi]
[135] A direct transfer solution for digital laser printing of CVD graphene (, , , , , and ), In 2D Materials, volume 8, . [details] [pdf] [doi]
[134] Binding Free Energy Calculations of Bilayer Graphenes Using Molecular Dynamics (), In Journal of Chemical Information and Modeling, volume 61, . [details] [pdf] [doi]
[133] Mesoscopic simulations of star polyethylene melts at equilibrium and under steady shear flow (, , and ), In AIP Conference Proceedings, volume 2343, . [details] [pdf] [doi]
[132] Enhancement of the Seebeck coefficient in ferrofluid based thermoelectric materials: A numerical study, In Materials Today: Proceedings, volume 44, . [details] [pdf] [doi]
[131] 18.4 % Organic Solar Cells Using a High Ionization Energy Self-Assembled Monolayer as Hole-Extraction Interlayer (), In ChemSusChem, volume 14, . [details] [pdf] [doi]
[130] Molecular Dynamics Simulation of the n-Octacosane–Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse-Grained Calculations and the Effect of Catalyst Nanoparticle (), In Energy & Fuels, volume 35, . [details] [pdf] [doi]
[129] In silico study of levodopa in hydrated lipid bilayers at the atomistic level (), In Journal of Molecular Graphics and Modelling, volume 107, . [details] [pdf] [doi]
[128] Molecular dynamics simulations of stretch-induced crystallization in layered polyethylene (), In Polym. Crystallization, volume 4, . [details] [pdf] [doi]
[127] Molecular Dynamics Simulations of Polyethylene Bilayers (), In Journal of Physics: Conference Series, volume 1730, . [details] [pdf] [doi]
[126] Molecular simulations of dopamine in a lipid bilayer (), In AIP Conference Proceedings, volume 2343, . [details] [pdf] [doi]
[125] Coarse-grained simulations of bidisperse polymer melts (), In AIP Conference Proceedings, volume 2343, . [details] [pdf] [doi]
[124] Structure and thermodynamics of grafted silica/polystyrene dilute nanocomposites investigated through self-consistent field theory (), In Soft Matter, volume 17, . [details] [pdf] [doi]
[123] Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory (), In Polymers, volume 13, . [details] [pdf] [doi]
[122] RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases (), In Computation, volume 9, . [details] [pdf] [doi]
[121] A Water/Ion Separation Device: Theoretical and Numerical Investigation (), In Appl. Sci., volume 11, . [details] [pdf] [doi]
[120] Machine-learning interatomic potential for W-Mo alloys (), In Journal of Physics: Condensed Matter, volume 33, . [details] [pdf] [doi]
[119] Engineering nitrogen- and hydrogen-related defects in ZnO nanowires using thermal annealing (), In Phys. Rev. Materials, volume 5, . [details] [pdf] [doi]
[118] Impact of Oxygen on the Properties of Cu3N and Cu3–xN1–xOx (), In J. Phys. Chem. C, . [details] [pdf] [doi]
[117] Ab Initio Study of the Electron–Phonon Coupling in Ultrathin Al Layers (), In J Low Temp Phys, . [details] [pdf] [doi]
[116] NanoMaterialsCAD: Flexible Software for the Design of Nanostructures (), In Advanced Theory and Simulations, . [details] [pdf] [doi]
[115] Micellization through complexation of oppositely charged diblock copolymers: Effects of composition, polymer architecture, salt of different valency, and thermoresponsive block (), In Journal of Polymer Science, volume , . [details] [pdf] [doi]
2020
[114] Application of Multiscale Computational Techniques to the Study of Magnetic Nanoparticle Systems (, and ), In Parallel Processing and Applied Mathematics, Springer International Publishing, . [details] [pdf]
[113] Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts (, , and ), In Physics of Fluids, volume 32, . [details] [pdf] [doi]
[112] Pulling Simulations and Hydrogen Sorption Modelling on Carbon Nanotube Bundles (), In Journal of Carbon Research C, volume 6, . [details] [pdf] [doi]
[111] Self-assembly of diphenylalanine peptides on graphene via detailed atomistic simulations (), In Phys. Chem. Chem. Phys., volume 22, . [details] [pdf] [doi]
[110] Revealing the Origin of the Specificity of Calcium and Sodium Cations Binding to Adsorption Monolayers of Two Anionic Surfactants (), In The Journal of Physical Chemistry B, volume 124, . [details] [pdf] [doi]
[109] A Multilayered Electron Extracting System for Efficient Perovskite Solar Cells (), In Advanced Functional Materials, volume 30, . [details] [pdf] [doi]
[108] A Simple n-Dopant Derived from Diquat Boosts the Efficiency of Organic Solar Cells to 18.3% ( and ), In ACS Energy Lett., volume 5, . [details] [pdf] [doi]
[107] Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[106] Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates (), In Fluid Phase Equilibria, volume 526, . [details] [pdf] [doi]
[105] Towards high-performance electrochemical thermal energy harvester based on ferrofluids (), In Applied Materials Today, volume 19, . [details] [pdf] [doi]
[104] Chapter 5: Molecular dynamics simulations of graphene-based polymer nanocomposites, in Carbon-Based Smart Materials (), Chapter in , De Gruyter, . [details] [pdf]
[103] Geometric Analysis of Clusters of Free Volume Accessible to Small Penetrants and Their Connectivity in Polymer Nanocomposites Containing Carbon Nanotubes (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[102] Conformational and Dynamic Properties of Short DNA Minicircles in Aqueous Solution from Atomistic Molecular Dynamics Simulations (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[101] Conformation and Diffusivity of Ring and Linear Polyethylene Oxide in Aqueous Solution: Molecular Topology Dependent Concentration Effects and Comparison with Experimental Data (), In Macromolecular Theory and Simulations, volume 29, . [details] [pdf] [doi]
[100] Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene) (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[99] 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]
[98] 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]
[97] 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]
[96] Mixed brushes consisting of oppositely charged Y‐shaped polymers in salt free, monovalent, and divalent salt solutions (), In Journal of Polymer Science, volume 58, . [details] [pdf] [doi]
[95] 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]
[94] Bound Layer Polymer Behavior on Graphene and Graphene Oxide Nanosheets (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[93] 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]
[92] Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability (), In Nature Communications, volume 11, . [details] [pdf] [doi]
[91] 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]
[90] 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]
[89] Self-assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments (), In J. Phys. Chem. B, . [details] [pdf] [doi]
[88] Size and Diffusivity of Polymer Rings in Linear Polymer Matrices: The Key Role of Threading Events (), In Macromolecules, volume 53, . [details] [pdf] [doi]
[87] 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]
[86] Dynamic Heterogeneity in Ring-Linear Polymer Blends (), In Polymers, volume 12, . [details] [pdf] [doi]
[85] 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]
[84] 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]
[83] Decorated Dislocations against Phonon Propagation for Thermal Management (), In ACS Applied Energy Materials, volume 3, . [details] [pdf] [doi]
[82] 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]
[81] Molecular Dynamics Simulations of Hydrated Poly(amidoamine) Dendrimer/Graphene Oxide Nanocomposite Membranes (), In J. Phys. Chem. C, . [details] [pdf] [doi]
[80] Atomistic Simulations of Long-Chain Polyethylene Melts Flowing Past Gold Surfaces: Structure and Wall-Slip (), In Mol. Phys., volume 17, . [details] [pdf] [doi]
[79] A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene with Large Contrast in Nonlinear Optical Properties (), In The Journal of Physical Chemistry C, volume , . [details] [pdf] [doi]
2019
[78] Discovery of New non-steroidal selective glucocorticoid receptor agonists (, , , , , , , , , and ), In The Journal of Steroid Biochemistry and Molecular Biology, volume 186, . [details] [pdf] [doi]
[77] Enhancing the Charge Extraction and Stability of Perovskite Solar Cells Using Strontium Titanate (SrTiO3) Electron Transport Layer (, , , , , , , , , , , , , , , , , , and ), In ACS Applied Energy Materials, volume 2, . [details] [pdf] [doi]
[76] Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields (, , and ), In The Journal of Physical Chemistry B, volume 123, . [details] [pdf] [doi]
[75] Room Temperature Commensurate Charge Density Wave in Epitaxial Strained TiTe2 Multilayer Films (, , , , , , , and ), In Advanced Materials Interfaces, volume 6, . [details] [pdf] [doi]
[74] Hybrid organic–metal oxide multilayer channel transistors with high operational stability (), In Nature Electronics, volume 2, . [details] [pdf] [doi]
[73] Effect of albumin mediated clustering on the magnetic behavior of MnFe2O4 nanoparticles: experimental and theoretical modeling study (), In Nanotechnology, volume 31, . [details] [pdf] [doi]
[72] 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] [doi]
[71] 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]
[70] Emergence of valley selectivity in monolayer tin(ii) sulphide ( and ), In Nanoscale Adv., RSC, . [details] [pdf] [doi]
[69] 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]
[68] 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]
[67] 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]
[66] 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]
[65] 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]
[64] 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]
[63] Structure Distribution of Gaseous Ions in Strong Electrostatic Fields ( and ), In The Journal of Physical Chemistry A, volume 123, . [details] [pdf] [doi]
[62] 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]
[61] 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]
[60] Structural, Electronic and Vibrational Properties of Al4C3 (, , , , , and ), In physica status solidi (b), . [details] [pdf] [doi]
[59] Ultrafast rotational motions of supported nanoclusters probed by electron diffraction (, , , , , , , and ), In Nanoscale Horiz., The Royal Society of Chemistry, . [details] [pdf] [doi]
[58] 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]
[57] 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]
[56] 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]
[55] Effect of organic coating on the charge distribution of CoFe2O4 nanoparticles (, , and ), In Journal of Alloys and Compounds, volume 796, . [details] [pdf] [doi]
[54] Charge distribution on the water/γ-Fe2O3 interface (, , , and ), In Journal of Magnetism and Magnetic Materials, volume 484, . [details] [pdf] [doi]
[53] 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]
[52] Natural Gas Processing from Midstream to Downstream (), Chapter in , . [details] [pdf]
2018
[51] Interaction of Elemental Mercury with a Diverse Series of π-Organic Substrates Probed by Computational Methods: Is Mercury Fixation Possible? (), In ACS Earth and Space Chemistry, volume 2, . [details] [pdf] [doi]
[50] Molecular Simulations of Nanographene Systems (), In Materials Today: Proceedings, volume 5, . [details] [pdf] [doi]
[49] 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]
[48] Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code (, , and ), In Polymers, volume 10, . [details] [pdf] [doi]
[47] Optimising the magnetic performance of Co ferrite nanoparticles via organic ligand capping (, , , , and ), In Nanoscale, The Royal Society of Chemistry, volume 10, . [details] [pdf] [doi]
[46] 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]
[45] Transport Properties of Shale Gas in Relation to Kerogen Porosity (, , and ), In The Journal of Physical Chemistry C, volume 122, . [details] [pdf] [doi]
[44] 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]
[43] 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]
[42] 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]
[41] 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]
[40] Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene (, , and ), In Soft Matter, The Royal Society of Chemistry, . [details] [pdf] [doi]
[39] 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]
[38] 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]
[37] 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]
[36] 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]
[35] 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]
[34] Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1 (, , and ), In The Journal of Physical Chemistry C, . [details] [pdf] [doi]
[33] 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
[32] An investigation of thermodynamics, microscopic structure, depolarized Rayleigh scattering, and collision dynamics in Xe-N2 supercritical mixtures (, , , , and ), In Journal of Molecular Liquids, volume 245, . [details] [pdf] [doi]
[31] Dynamics of flexible peptides under the action of an electrostatic field in the gas phase ( and ), In Journal of Molecular Liquids, volume 245, . [details] [pdf] [doi]
[30] Two-dimensional thio- and seleno-cyanates of Mo and W (, and ), In Journal of Physics: Condensed Matter, volume 29, . [details] [pdf] [doi]
[29] 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]
[28] Reverse micelles as antioxidant carriers: an experimental and molecular dynamics study (, , and ), In Langmuir, ACS Publications, . [details] [pdf] [doi]
[27] 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]
[26] 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]
[25] Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies (, , , , , and ), In Macromolecules, volume 50, . [details] [pdf] [doi]
[24] 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]
[23] 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]
[22] Mechanism and crucial parameters on GaN nanocluster formation in a silica matrix (, , , and ), In Journal of Applied Physics, volume 121, . [details] [pdf] [doi]
[21] Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains (, , and ), In The Journal of Physical Chemistry B, volume 121, . [details] [pdf] [doi]
[20] Two-dimensional Mo(SCN) 2 : a novel MoS 2 -variant ( and ), In Journal of Physics: Condensed Matter, volume 29, . [details] [pdf] [doi]
[19] 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]
[18] Ab initio investigation of the AlN:Er system (, and ), In Computational Materials Science, volume 138, . [details] [pdf] [doi]
[17] Pragmatic analysis of the electric submerged arc furnace continuum (, , and ), In Royal Society Open Science, The Royal Society, volume 4, . [details] [pdf] [doi]
[16] 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]
[15] Two-dimensional metal-phosphorus monohydrides (), In FlatChem, volume 2, . [details] [pdf] [doi]
[14] 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]
[13] 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]
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[11] Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization (, , and ), In Energy & Fuels, volume 31, . [details] [pdf] [doi]
2016
[10] Wire and extended ladder model predict THz oscillations in DNA monomers, dimers and trimers (), In Journal of Physics: Condensed Matter, volume 28, . [details] [pdf] [doi]
[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]