Publications - Researchfield: Chemical Sciences And Materials
2025
[230] Concurrent Interface Passivation and Contact Work Function Tuning in Organic Self-Aligned Gate Transistors and Complementary Circuits Using Phosphonic Acid Self-Assembled Monolayers (, , , , , , , , , , , , , , , and ), In Advanced Functional Materials, . [bibtex] [url] [doi]
[229] Thiol Carbazole Self-Assembled Monolayers as Tunable Carrier Injecting Interlayers for Organic Transistors and Complementary Circuits (, , , , , , , , , , , , , , , and ), In Advanced Materials, volume 37, . [bibtex] [url] [doi]
[228] N-Heterocyclic Carbenes: A Benchmark Study on their Singlet–Triplet Energy Gap as a Critical Molecular Descriptor (, and ), In ChemPhysChem, volume n/a, . [bibtex] [url] [doi]
[227] Mechanisms determining water permeability and ion selectivity of multilayered glycine-functionalized graphene oxide membranes in saline water reverse osmosis processes: A computational investigation (, , and ), In Journal of Membrane Science, volume 713, . [bibtex] [url] [doi]
[226] Photophysical Investigation of Dyes and Dye-PMMA Systems: Insights into Absorption, Emission, and Charge Transfer Mechanisms (, , , , , , and ), In The Journal of Physical Chemistry A, volume 129, . [bibtex] [url] [doi]
[225] A robust organic hydrogen sensor for distributed monitoring applications (, , , , , , and ), In Nature Electronics, . [bibtex] [url] [doi]
[224] Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling (, , , , , , , , and ), In Pharmaceuticals, volume 18, . [bibtex] [url] [doi]
[223] Solvent-dripping modulated 3D/2D heterostructures for high-performance perovskite solar cells (, , , , , , , , , , , , , , , , , , , , , and ), In Nature Communications, volume 16, . [bibtex] [url] [doi]
2024
[222] Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers (, and ), In Journal of Chemical Information and Modeling, volume 0, . [bibtex] [url] [doi]
[221] Comparison of super-resolution deep learning models for flow imaging (, and ), In Computers & Fluids, volume 283, . [bibtex] [url] [doi]
[220] A hybrid molecular dynamics/machine learning framework to calculate the viscosity and thermal conductivity of Ar, Kr, Xe, O, and Ν (, and ), In Applied Research, . [bibtex] [url] [doi]
[219] Stabilization of 2D Raft Structures of Au Nanoclusters with up to 60 Atoms by a Carbon Support (, , , , and ), In Small Science, volume n/a, . [bibtex] [url] [doi]
[218] (3-CF3pyH)2(3-CF3py)Pb3I8: A Three-Dimensional Metal Halide Inorganic Framework with Distinctive Kagomé Bands (, , , , , , , and ), In Chemistry of Materials, volume 36, . [bibtex] [url] [doi]
[217] Interactions of a Novel Anthracycline with Oligonucleotide DNA and Cyclodextrins in an Aqueous Environment (), In The Journal of Physical Chemistry B, volume 128, . [bibtex] [url] [doi]
[216] Measuring Oxygen Solubility in Amorphous and Semicrystalline Polyolefins Using Test Particle Insertion: A Comparative Study of Polyethylene and Isotactic Polypropylene (, , , , and ), In The Journal of Physical Chemistry B, volume 0, . [bibtex] [url] [doi]
[215] Simulating Stretch-Induced Crystallization of Polyethylene Films: Strain Rate and Temperature Effect on the Kinetics and Morphology (, and ), In Macromolecules, volume 57, . [bibtex] [url] [doi]
[214] Size Dependent Photocatalytic Activity of Mesoporous ZnIn2S4 Nanocrystal Networks (, , , and ), In ACS Catalysis, . [bibtex] [url] [doi]
[213] Harnessing machine learning for efficient large-scale interatomic potential for sildenafil and pharmaceuticals containing H, C, N, O, and S (, , , and ), In Nanoscale, The Royal Society of Chemistry, . [bibtex] [url] [doi]
[212] Deep learning architecture for sparse and noisy turbulent flow data (), In Physics of Fluids, volume 36, . [bibtex] [url] [doi]
[211] Ultra-scaled deep learning temperature reconstruction in turbulent airflow ventilation (), In Physics of Fluids, volume 36, . [bibtex] [url] [doi]
[210] Molecular simulations of doxorubicin complexed with native and modified cyclodextrins in water (), In Journal of Physics: Conference Series, volume 2701, . [bibtex] [url] [doi]
[209] MoS2 phononic crystals for advanced thermal management (, , , , , , , and ), In Science Advances, volume 10, . [bibtex] [url] [doi]
[208] Docking, MD Simulations, and DFT Calculations: Assessing W254’s Function and Sartan Binding in Furin (, and ), In Current Issues in Molecular Biology, volume 46, . [bibtex] [url] [doi]
[207] Twofold Machine-Learning and Molecular Dynamics: A Computational Framework (), In Computers, volume 13, . [bibtex] [url] [doi]
[206] Impact of Copolymer Architecture on Demicellization and Cargo Release via Head-to-Tail Depolymerization of Hydrophobic Blocks or Branches (, and ), In Polymers, volume 16, . [bibtex] [url] [doi]
[205] Phonon diffraction and interference using nanometric features (, , , , , and ), In Journal of Applied Physics, volume 135, . [bibtex] [url] [doi]
2023
[204] In Situ Generation of n-Type Dopants by Thermal Decarboxylation (), In Advanced Functional Materials, . [bibtex] [url] [doi]
[203] Electronic Structure of the Low-Lying States of the Triatomic MoS2 Molecule: The Building Block of 2D MoS2 (, and ), In ChemPhysChem, . [bibtex] [url] [doi]
[202] Metal-binding cyclodextrins: Synthesis and complexation with Zn2+ and Ga3+ cations towards antimicrobial applications (), In Carbohydrate Polymers, volume 321, . [bibtex] [url] [doi]
[201] Multilayer graphene oxide-based membranes for reverse osmosis water desalination: An atomistically detailed simulation study (, , and ), In Journal of Environmental Chemical Engineering, volume 11, . [bibtex] [url] [doi]
[200] Investigating the mechanical performance of graphene reinforced polymer nanocomposites via atomistic and continuum simulation approaches (, , and ), In Polymer, . [bibtex] [url] [doi]
[199] Machine Learning for the edge energies of high symmetry Au nanoparticles (, , and ), In Surface Science, volume 732, . [bibtex] [url] [doi]
[198] Accessible Molecular System Creator: Building Molecular Configurations Based on the Inaccessible Molecular Volume and Accessible Molecular Surface via Static Monte Carlo Sampling (), In The Journal of Physical Chemistry B, volume 0, . [bibtex] [url] [doi]
[197] Addressing Nanocomposite Systems via 3D-SCFT: Assessment of Smearing Approximation and Irregular Grafting Distributions (), In Macromolecules, volume 56, . [bibtex] [url] [doi]
[196] Revealing the Role of Chain Conformations on the Origin of the Mechanical Reinforcement in Glassy Polymer Nanocomposites (, , , and ), In Nano Letters, volume 0, . [bibtex] [url] [doi]
[195] Electronic Structure and Surface Chemistry of Hexagonal Boron Nitride on HOPG and Nickel Substrates (), In ACS Omega, volume 8, . [bibtex] [url] [doi]
[194] Geometric Analysis of Free and Accessible Volume in Atmospheric Nanoparticles (, , and ), In ACS Omega, volume 8, . [bibtex] [url] [doi]
[193] Effect of Organic Coating Variation on the Electric and Magnetic Behavior of Ferrite Nanoparticles ( and ), In ACS Physical Chemistry Au, volume 0, . [bibtex] [url] [doi]
[192] Investigating the complexation propensity of self-assembling dipeptides with the anticancer peptide-drug Bortezomib: a computational study (, , , and ), In Soft Matter, The Royal Society of Chemistry, volume 19, . [bibtex] [url] [doi]
[191] An optimized growth model for Fe/Pt heteroepitaxy by computational and structural studies (), In Journal of Applied Physics, volume 134, . [bibtex] [url] [doi]
[190] Hydrogen passivated VZn− GaZn complexes as major defects in Ga-doped ZnO nanowires evidenced by x-ray linear dichroism and density functional theory (), In Phys. Rev. Mater., volume 7, . [bibtex] [url] [doi]
[189] On Structural and Magnetic Properties of Substituted SmCo5 Materials (, , , and ), In Materials, volume 16, . [bibtex] [url] [doi]
[188] Morphology and Dynamics in Hydrated Graphene Oxide/Branched Poly(ethyleneimine) Nanocomposites: An In Silico Investigation (), In Nanomaterials, volume 13, . [bibtex] [url] [doi]
[187] Chemical Feedback in Templated Reaction-Assembly of Polyelectrolyte Complex Micelles: A Molecular Simulation Study of the Kinetics and Clustering (), In Polymers, volume 15, . [bibtex] [url] [doi]
[186] Unfolding the band structure of van der Waals heterostructures ( and ), In Phys. Rev. Mater., American Physical Society, volume 7, . [bibtex] [url] [doi]
[185] Electron density control in WSe2 monolayers via photochlorination (, , , , , , , , , and ), In 2D Materials, IOP Publishing, volume 10, . [bibtex] [url] [doi]
2022
[184] Fabrication and characterisation of ZnO@TiO2 core/shell nanowires using a versatile kinetics-controlled coating growth method (, , , , , , , , and ), In Applied Surface Science, volume 594, . [bibtex] [url] [doi]
[183] Unraveling the mechanisms of carbon nanotube growth by chemical vapor deposition (, , , and ), In Chemical Engineering Journal, . [bibtex] [url] [doi]
[182] Complexation of a Polyelectrolyte Brush with Oppositely Charged AB Diblock Copolymers: The Zipper Brushes (, and ), In Macromolecular Theory and Simulations, volume n/a, . [bibtex] [url] [doi]
[181] Adsorption on Metallic Edges of Transition Metal Dichalcogenides (, , and ), In physica status solidi (RRL) – Rapid Research Letters, volume 16, . [bibtex] [url] [doi]
[180] Water to cyclohexane transfer free energy calculations for a carbon nanotube (), In Carbon Trends, volume 9, . [bibtex] [url] [doi]
[179] 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, . [bibtex] [url] [doi]
[178] 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, . [bibtex] [url] [doi]
[177] A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials (, , , and ), In MethodsX, . [bibtex] [url] [doi]
[176] 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, . [bibtex] [url] [doi]
[175] Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations (, , , and ), In Surface Science, volume 726, . [bibtex] [url] [doi]
[174] Lix(C5H5N)yFe2–zSe2: A Defect-Resilient Expanded-Lattice High-Temperature Superconductor (, , , , , , and ), In Inorganic Chemistry, volume 61, . [bibtex] [url] [doi]
[173] Mixing Thermodynamics and Flory–Huggins Interaction Parameter of Polyethy lene Oxide/Polyethylene Oligomeric Blends from Kirkwood–Buff Theory and Molecula r Simulations (), In Macromolecules, volume 55, . [bibtex] [url] [doi]
[172] Chlorine-Infused Wide-Band Gap p-CuSCN/n-GaN Heterojunction Ultraviolet-Light Photodetectors (, , , , , , , , , , , , , and ), In ACS Applied Materials & Interfaces, volume 14, . [bibtex] [url] [doi]
[171] Effects of channel size, wall wettability, and electric field strength on ion removal from water in nanochannels (), In Scientific Reports volume, volume 12, . [bibtex] [url] [doi]
[170] 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, . [bibtex] [url] [doi]
[169] On the melting point depression, coalescence, and chemical ordering of bimetallic nanoparticles: the miscible Ni–Pt system (, and ), In Nanoscale Adv., RSC, . [bibtex] [url] [doi]
[168] 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, . [bibtex] [url] [doi]
[167] A combined clustering/symbolic regression framework for fluid property prediction (, , and ), In Physics of Fluids, volume 34, . [bibtex] [url] [doi]
[166] Cost effective modification of SmCo5-type alloys (, , , and ), In AIP Advances, volume 12, . [bibtex] [url] [doi]
[165] 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, . [bibtex] [url] [doi]
[164] 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, . [bibtex] [url] [doi]
[163] Stability of Graphene Oxide Composite Membranes in an Aqueous Environment from a Molecular Point of View (), In Applied Sciences, volume 12, . [bibtex] [url] [doi]
[162] 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, . [bibtex] [url] [doi]
[161] The Electrical Conductivity of Ionic Liquids: Numerical and Analytical Machine Learning Approaches (, and ), In Fluids, volume 7, . [bibtex] [url] [doi]
[160] 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, . [bibtex] [url] [doi]
[159] Umbrella Sampling Simulations of Carbon Nanoparticles Crossing Immiscible Solvents (), In Molecules, volume 27, . [bibtex] [url] [doi]
[158] Investigation of water desalination/purification with molecular dynamics and machine learning techniques (), In AIMS Materials Science, volume 9, . [bibtex] [url] [doi]
[157] Transport in Mn spinel oxides alloyed with Zn–Ni: Polaron hopping in an inhomogeneous energy landscape (, , , , , , , and ), In Journal of Applied Physics, volume 132, . [bibtex] [url] [doi]
2021
[156] Lithium-Ion Desolvation Induced by Nitrate Additives Reveals New Insights into High Performance Lithium Batteries (, , , , , , , , , , , , , , and ), In Advanced Functional Materials, volume 31, . [bibtex] [url] [doi]
[155] Enhancement of the Seebeck coefficient in ferrofluid based thermoelectric materials: A numerical study, In Materials Today: Proceedings, volume 44, . [bibtex] [url] [doi]
[154] In silico study of levodopa in hydrated lipid bilayers at the atomistic level (), In Journal of Molecular Graphics and Modelling, volume 107, . [bibtex] [url] [doi]
[153] A Low-Power CuSCN Hydrogen Sensor Operating Reversibly at Room Temperature (, , , , , , , , , , , and ), In Advanced Functional Materials, . [bibtex] [url] [doi]
[152] NanoMaterialsCAD: Flexible Software for the Design of Nanostructures (), In Advanced Theory and Simulations, . [bibtex] [url] [doi]
[151] 18.4 % Organic Solar Cells Using a High Ionization Energy Self-Assembled Monolayer as Hole-Extraction Interlayer (), In ChemSusChem, volume 14, . [bibtex] [url] [doi]
[150] Molecular dynamics simulations of stretch-induced crystallization in layered polyethylene (), In Polym. Crystallization, volume 4, . [bibtex] [url] [doi]
[149] 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 , . [bibtex] [url] [doi]
[148] Machine Learning in Magnetic Materials (, and ), In physica status solidi (b), volume 258, . [bibtex] [url] [doi]
[147] 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.), . [bibtex] [url] [doi]
[146] Ab Initio Study of the Electron–Phonon Coupling in Ultrathin Al Layers (), In J Low Temp Phys, . [bibtex] [url] [doi]
[145] 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, . [bibtex] [url] [doi]
[144] Structural and magnetic properties of SmCo5−XNiX intermetallic compounds (), In Journal of Alloys and Compounds, volume 882, . [bibtex] [url] [doi]
[143] 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, . [bibtex] [url] [doi]
[142] Using Two Compatible Donor Polymers Boosts the Efficiency of Ternary Organic Solar Cells to 17.7% (, , , , , , , , , and ), In Chemistry of Materials, volume 33, . [bibtex] [url] [doi]
[141] 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, . [bibtex] [url] [doi]
[140] Binding Free Energy Calculations of Bilayer Graphenes Using Molecular Dynamics (), In Journal of Chemical Information and Modeling, volume 61, . [bibtex] [url] [doi]
[139] 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, . [bibtex] [url] [doi]
[138] Impact of Oxygen on the Properties of Cu3N and Cu3–xN1–xOx (), In J. Phys. Chem. C, . [bibtex] [url] [doi]
[137] 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, . [bibtex] [url] [doi]
[136] Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations (, , , , , , , , , , and ), In Macromolecules, volume 54, . [bibtex] [url] [doi]
[135] N-Doping improves charge transport and morphology in the organic non-fullerene acceptor O-IDTBR ( and ), In J. Mater. Chem. C,, volume 9, . [bibtex] [url] [doi]
[134] Structure and thermodynamics of grafted silica/polystyrene dilute nanocomposites investigated through self-consistent field theory (), In Soft Matter, volume 17, . [bibtex] [url] [doi]
[133] Molecular simulations of dopamine in a lipid bilayer (), In AIP Conference Proceedings, volume 2343, . [bibtex] [url] [doi]
[132] Mesoscopic simulations of star polyethylene melts at equilibrium and under steady shear flow (, , and ), In AIP Conference Proceedings, volume 2343, . [bibtex] [url] [doi]
[131] Coarse-grained simulations of bidisperse polymer melts (), In AIP Conference Proceedings, volume 2343, . [bibtex] [url] [doi]
[130] Epitaxial HfTe2 Dirac semimetal in the 2D limit (, , , , , , and ), In APL Materials, volume 9, . [bibtex] [url] [doi]
[129] Machine-learning interatomic potential for W-Mo alloys (), In Journal of Physics: Condensed Matter, volume 33, . [bibtex] [url] [doi]
[128] Molecular Dynamics Simulations of Polyethylene Bilayers (), In Journal of Physics: Conference Series, volume 1730, . [bibtex] [url] [doi]
[127] A direct transfer solution for digital laser printing of CVD graphene (, , , , , and ), In 2D Materials, volume 8, . [bibtex] [url] [doi]
[126] Molecular simulation of the morphology and viscosity of aqueous micellar solutions of sodium lauryl ether sulfate (SLEnS) (, , and ), In JPhys Materials, volume 4, . [bibtex] [url] [doi]
[125] Engineering nitrogen- and hydrogen-related defects in ZnO nanowires using thermal annealing (), In Phys. Rev. Materials, volume 5, . [bibtex] [url] [doi]
[124] A Water/Ion Separation Device: Theoretical and Numerical Investigation (), In Appl. Sci., volume 11, . [bibtex] [url] [doi]
[123] RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases (), In Computation, volume 9, . [bibtex] [url] [doi]
[122] On the Consistency of the Exfoliation Free Energy of Graphenes by Molecular Simulations (), In International Journal of Molecular Sciences, volume 22, . [bibtex] [url] [doi]
[121] Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles (, and ), In Polymers, volume 13, . [bibtex] [url] [doi]
[120] Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory (), In Polymers, volume 13, . [bibtex] [url] [doi]
[119] 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, . [bibtex] [url] [doi]
[118] Thermodynamic analysis of oligomeric blends by applying the Kirkwood-Buff theory of solutions (, and ), In Journal of Physics: Conference Series, IOP Publishing, volume 2090, . [bibtex] [url] [doi]
2020
[117] Application of Multiscale Computational Techniques to the Study of Magnetic Nanoparticle Systems (, and ), In Parallel Processing and Applied Mathematics, Springer International Publishing, . [bibtex] [url]
[116] A Multilayered Electron Extracting System for Efficient Perovskite Solar Cells (), In Advanced Functional Materials, volume 30, . [bibtex] [url] [doi]
[115] 17.1% Efficient Single‐Junction Organic Solar Cells Enabled by n‐Type Doping of the Bulk‐Heterojunction, In Advanced Science, volume 7, . [bibtex] [url] [doi]
[114] 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, . [bibtex] [url] [doi]
[113] 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, . [bibtex] [url] [doi]
[112] Mixed brushes consisting of oppositely charged Y‐shaped polymers in salt free, monovalent, and divalent salt solutions (), In Journal of Polymer Science, volume 58, . [bibtex] [url] [doi]
[111] Towards high-performance electrochemical thermal energy harvester based on ferrofluids (), In Applied Materials Today, volume 19, . [bibtex] [url] [doi]
[110] 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, . [bibtex] [url] [doi]
[109] 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, . [bibtex] [url] [doi]
[108] Self-assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments (), In J. Phys. Chem. B, . [bibtex] [url] [doi]
[107] 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, . [bibtex] [url] [doi]
[106] 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, . [bibtex] [url] [doi]
[105] 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, . [bibtex] [url] [doi]
[104] Molecular Dynamics Simulations of Hydrated Poly(amidoamine) Dendrimer/Graphene Oxide Nanocomposite Membranes (), In J. Phys. Chem. C, . [bibtex] [url] [doi]
[103] Zinc Vacancy–Hydrogen Complexes as Major Defects in ZnO Nanowires Grown by Chemical Bath Deposition (), In J. Phys. Chem. C, volume 124, . [bibtex] [url] [doi]
[102] 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, . [bibtex] [url] [doi]
[101] 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 , . [bibtex] [url] [doi]
[100] 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, . [bibtex] [url] [doi]
[99] Geometric Analysis of Clusters of Free Volume Accessible to Small Penetrants and Their Connectivity in Polymer Nanocomposites Containing Carbon Nanotubes (), In Macromolecules, volume 53, . [bibtex] [url] [doi]
[98] 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, . [bibtex] [url] [doi]
[97] Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene) (), In Macromolecules, volume 53, . [bibtex] [url] [doi]
[96] 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, . [bibtex] [url] [doi]
[95] Conformational and Dynamic Properties of Short DNA Minicircles in Aqueous Solution from Atomistic Molecular Dynamics Simulations (), In Macromolecules, volume 53, . [bibtex] [url] [doi]
[94] Bound Layer Polymer Behavior on Graphene and Graphene Oxide Nanosheets (), In Macromolecules, volume 53, . [bibtex] [url] [doi]
[93] Size and Diffusivity of Polymer Rings in Linear Polymer Matrices: The Key Role of Threading Events (), In Macromolecules, volume 53, . [bibtex] [url] [doi]
[92] Decorated Dislocations against Phonon Propagation for Thermal Management (), In ACS Applied Energy Materials, volume 3, . [bibtex] [url] [doi]
[91] Self-assembled Monolayer Enables HTL-free Organic Solar Cells with 18% Efficiency and Improved Operational Stability ( and ), In ACS Energy Letters, volume in press, . [bibtex] [url] [doi]
[90] A Simple n-Dopant Derived from Diquat Boosts the Efficiency of Organic Solar Cells to 18.3% ( and ), In ACS Energy Lett., volume 5, . [bibtex] [url] [doi]
[89] Water stable molecular n-doping produces organic electrochemical transistors with high transconductance and record stability (), In Nature Communications, volume 11, . [bibtex] [url] [doi]
[88] Self-assembly of diphenylalanine peptides on graphene via detailed atomistic simulations (), In Phys. Chem. Chem. Phys., volume 22, . [bibtex] [url] [doi]
[87] A universal solution processed interfacial bilayer enabling ohmic contact in organic and hybrid optoelectronic devices (), In Energy and Environmental Science, volume 13, . [bibtex] [url] [doi]
[86] Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts (, , and ), In Physics of Fluids, volume 32, . [bibtex] [url] [doi]
[85] Atomistic Simulations of Long-Chain Polyethylene Melts Flowing Past Gold Surfaces: Structure and Wall-Slip (), In Mol. Phys., volume 17, . [bibtex] [url] [doi]
[84] Pulling Simulations and Hydrogen Sorption Modelling on Carbon Nanotube Bundles (), In Journal of Carbon Research C, volume 6, . [bibtex] [url] [doi]
[83] Dynamic Heterogeneity in Ring-Linear Polymer Blends (), In Polymers, volume 12, . [bibtex] [url] [doi]
[82] Injecting Carbon Nanostructures in Living Cells (), In Proceedings of the Workshops of the 11th EETN Conference on Artificial Intelligence, volume 2844, . [bibtex] [url]
[81] Chapter 5: Molecular dynamics simulations of graphene-based polymer nanocomposites, in Carbon-Based Smart Materials (), Chapter in , De Gruyter, . [bibtex] [url]
2019
[80] Room Temperature Commensurate Charge Density Wave in Epitaxial Strained TiTe2 Multilayer Films (, , , , , , , and ), In Advanced Materials Interfaces, volume 6, . [bibtex] [url] [doi]
[79] 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, . [bibtex] [url] [doi]
[78] Emergence of valley selectivity in monolayer tin(ii) sulphide ( and ), In Nanoscale Adv., RSC, . [bibtex] [url] [doi]
[77] Ultrafast rotational motions of supported nanoclusters probed by electron diffraction (, , , , , , , and ), In Nanoscale Horiz., The Royal Society of Chemistry, . [bibtex] [url] [doi]
[76] 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, . [bibtex] [url] [doi]
[75] Charge distribution on the water/γ-Fe2O3 interface (, , , and ), In Journal of Magnetism and Magnetic Materials, volume 484, . [bibtex] [url] [doi]
[74] Effect of organic coating on the charge distribution of CoFe2O4 nanoparticles (, , and ), In Journal of Alloys and Compounds, volume 796, . [bibtex] [url] [doi]
[73] 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, . [bibtex] [url] [doi]
[72] Introducing a Nonvolatile N-Type Dopant Drastically Improves Electron Transport in Polymer and Small-Molecule Organic Transistors (, , , , , , , and ), In Advanced Functional Materials, volume 29, . [bibtex] [url] [doi]
[71] 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, . [bibtex] [url] [doi]
[70] Discovery of New non-steroidal selective glucocorticoid receptor agonists (, , , , , , , , , and ), In The Journal of Steroid Biochemistry and Molecular Biology, volume 186, . [bibtex] [url] [doi]
[69] Structure Distribution of Gaseous Ions in Strong Electrostatic Fields ( and ), In The Journal of Physical Chemistry A, volume 123, . [bibtex] [url] [doi]
[68] 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, . [bibtex] [url] [doi]
[67] 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, . [bibtex] [url] [doi]
[66] 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, . [bibtex] [url] [doi]
[65] 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, . [bibtex] [url] [doi]
[64] Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment (), In Macromolecules, volume 52, . [bibtex] [url] [doi]
[63] 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, . [bibtex] [url] [doi]
[62] In Situ Observation of Metal to Metal Oxide Progression: A Study of Charge Transfer Phenomenon at Ru–CuO Interfaces (, , , , , , , , and ), In ACS Nano, . [bibtex] [url] [doi]
[61] Hybrid organic–metal oxide multilayer channel transistors with high operational stability (), In Nature Electronics, volume 2, . [bibtex] [url] [doi]
[60] Calculating adsorption isotherms using Lennard Jones particle density distributions (), In Journal of Physics: Condensed Matter, volume 31, . [bibtex] [url] [doi]
[59] Effect of albumin mediated clustering on the magnetic behavior of MnFe2O4 nanoparticles: experimental and theoretical modeling study (), In Nanotechnology, volume 31, . [bibtex] [url] [doi]
[58] Molecular Dynamics of Water Embedded Carbon Nanocones: Surface Waves Observation (), In Computation, volume 7, . [bibtex] [url] [doi]
[57] 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, . [bibtex] [url] [doi]
[56] 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, . [bibtex] [url] [doi]
[55] Natural Gas Processing from Midstream to Downstream (), Chapter in , . [bibtex] [url]
[54] 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, . [bibtex] [url] [doi]
[53] Structural, Electronic and Vibrational Properties of Al4C3 (, , , , , and ), In physica status solidi (b), . [bibtex] [url] [doi]
[52] 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, . [bibtex] [url] [doi]
2018
[51] Optimising the magnetic performance of Co ferrite nanoparticles via organic ligand capping (, , , , and ), In Nanoscale, The Royal Society of Chemistry, volume 10, . [bibtex] [url] [doi]
[50] 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, . [bibtex] [url] [doi]
[49] Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene (, , and ), In Soft Matter, The Royal Society of Chemistry, . [bibtex] [url] [doi]
[48] 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, . [bibtex] [url] [doi]
[47] 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, . [bibtex] [url] [doi]
[46] 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, . [bibtex] [url] [doi]
[45] 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, . [bibtex] [url] [doi]
[44] Polyelectrolyte micelles in salt-free solutions: Micelle size and electrostatic potential (, and ), In Journal of Polymer Science Part B: Polymer Physics, volume 0, . [bibtex] [url] [doi]
[43] Molecular Simulations of Nanographene Systems (), In Materials Today: Proceedings, volume 5, . [bibtex] [url] [doi]
[42] Transport Properties of Shale Gas in Relation to Kerogen Porosity (, , and ), In The Journal of Physical Chemistry C, volume 122, . [bibtex] [url] [doi]
[41] Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores (, , , , and ), In The Journal of Physical Chemistry C, volume 122, . [bibtex] [url] [doi]
[40] Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked “Supermolecules,” and Functionalized Supramolecular Assemblies (, , and ), In The Journal of Physical Chemistry C, volume 122, . [bibtex] [url] [doi]
[39] Defect Perovskites under Pressure: Structural Evolution of Cs2SnX6 (X = Cl, Br, I) (, , , , , , , , , and ), In The Journal of Physical Chemistry C, volume 122, . [bibtex] [url] [doi]
[38] Monte Carlo Algorithm Based on Internal Bridging Moves for the Atomistic Simulation of Thiophene Oligomers and Polymers (, , and ), In Macromolecules, volume 0, . [bibtex] [url] [doi]
[37] 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, . [bibtex] [url] [doi]
[36] 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, . [bibtex] [url] [doi]
[35] Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code (, , and ), In Polymers, volume 10, . [bibtex] [url] [doi]
[34] Pressure- and Temperature-Induced Monoclinic-to-Orthorhombic Phase Transition in Silicalite-1 (, , and ), In The Journal of Physical Chemistry C, . [bibtex] [url] [doi]
[33] Molecular Dynamics Study of an Atactic Poly(methyl methacrylate)-Carbon Nanotube Nanocomposite (, and ), In The Journal of Physical Chemistry B, American Chemical Society, . [bibtex] [url] [doi]
2017
[32] Two-dimensional thio- and seleno-cyanates of Mo and W (, and ), In Journal of Physics: Condensed Matter, volume 29, . [bibtex] [url] [doi]
[31] Two-dimensional Mo(SCN) 2 : a novel MoS 2 -variant ( and ), In Journal of Physics: Condensed Matter, volume 29, . [bibtex] [url] [doi]
[30] 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, . [bibtex] [url] [doi]
[29] 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, . [bibtex] [url] [doi]
[28] Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals ( and ), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 19, . [bibtex] [url] [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, . [bibtex] [url] [doi]
[26] Pragmatic analysis of the electric submerged arc furnace continuum (, , and ), In Royal Society Open Science, The Royal Society, volume 4, . [bibtex] [url] [doi]
[25] 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, . [bibtex] [url] [doi]
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[23] 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, . [bibtex] [url] [doi]
[22] Ab initio investigation of the AlN:Er system (, and ), In Computational Materials Science, volume 138, . [bibtex] [url] [doi]
[21] 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, . [bibtex] [url] [doi]
[20] Two-dimensional metal-phosphorus monohydrides (), In FlatChem, volume 2, . [bibtex] [url] [doi]
[19] Reverse micelles as antioxidant carriers: an experimental and molecular dynamics study (, , and ), In Langmuir, ACS Publications, . [bibtex] [url] [doi]
[18] 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, . [bibtex] [url] [doi]
[17] Dynamics of flexible peptides under the action of an electrostatic field in the gas phase ( and ), In Journal of Molecular Liquids, volume 245, . [bibtex] [url] [doi]
[16] Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization (, , and ), In Energy & Fuels, volume 31, . [bibtex] [url] [doi]
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[14] 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, . [bibtex] [url] [doi]
[13] Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations (, and ), In Macromolecules, volume 50, . [bibtex] [url] [doi]
[12] Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies (, , , , , and ), In Macromolecules, volume 50, . [bibtex] [url] [doi]
[11] Mechanism and crucial parameters on GaN nanocluster formation in a silica matrix (, , , and ), In Journal of Applied Physics, volume 121, . [bibtex] [url] [doi]
2016
[10] Copper thiocyanate: polytypes, defects, impurities, and surfaces (), In Journal of Physics: Condensed Matter, volume 28, . [bibtex] [url] [doi]
[9] Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals (, and ), In Journal of Physics: Conference Series, volume 738, . [bibtex] [url] [doi]
[8] Functionalization of two-dimensional phthalo-carbonitride with metal atoms (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [bibtex] [url] [doi]
[7] Phthalo-carbonitride: an ab initio prediction of a stable two-dimensional material (), In 2D Materials, volume 3, . [bibtex] [url] [doi]
[6] Two-dimensional copper thio- and seleno-cyanates (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [bibtex] [url] [doi]
[5] Two-dimensional cyanates: stabilization through hydrogenation (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [bibtex] [url] [doi]
[4] Functionalization of two-dimensional phthalo-carbonitride with metal atoms (), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 18, . [bibtex] [url] [doi]
[3] 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, . [bibtex] [url] [doi]
[2] Wire and extended ladder model predict THz oscillations in DNA monomers, dimers and trimers (), In Journal of Physics: Condensed Matter, volume 28, . [bibtex] [url] [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, . [bibtex] [url] [doi]