Pershin A. et al. A new multiscale modeling method for simulating the loss processes in polymer solar cell nanodevices. (2012) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 136 19,
32728825
Szakcikk (Folyóiratcikk) | Tudományos[32728825]
Frikha Sobhi. Numerical and experimental study of the fluidization of alumina particles. (2023) EURO-MEDITERRANEAN JOURNAL FOR ENVIRONMENTAL INTEGRATION 2365-6433 2365-7448
Kaka F. et al. Modeling process-structure-property relationship in organic photovoltaics using a robust diffuse interface approach. (2020) AIP ADVANCES 2158-3226 10 6
Kaka F. et al. Investigation of process-structure-property relationship in ternary organic photovoltaics. (2020) JOURNAL OF APPLIED PHYSICS 0021-8979 1089-7550 128 14
Zhou Y. et al. Towards predicting the power conversion efficiencies of organic solar cells from donor and acceptor molecule structures. (2018) JOURNAL OF MATERIALS CHEMISTRY C 2050-7526 2050-7534 6 13 3276-3287
Oberhofer Harald et al. Charge Transport in Molecular Materials: An Assessment of Computational Methods. (2017) CHEMICAL REVIEWS 0009-2665 1520-6890 117 15 10319-10357
Zhang Y. et al. Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors. (2017) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 147 11
Kawashima E. et al. Thermal effect on the morphology and performance of organic photovoltaics. (2016) PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 1463-9084 18 38 26456-26465
Auf der Maur. Multiscale approaches for the simulation of optoelectronic devices. (2016) Journal of Green Engineering 1904-4720 2245-4586 5 3-4 133-155
Mu D. et al. Changes in the phase morphology of miktoarm PS-b-PMMA copolymer induced by a monolayer surface. (2015) COLLOID AND POLYMER SCIENCE 0303-402X 1435-1536 293 10 2831-2844
Liang C. et al. Modeling and simulation of bulk heterojunction polymer solar cells. (2014) SOLAR ENERGY MATERIALS AND SOLAR CELLS 0927-0248 1879-3398 127 67-86
Sharma G.D. et al. Indole and triisopropyl phenyl as capping units for a diketopyrrolopyrrole (DPP) acceptor central unit: An efficient D-A-D type small molecule for organic solar cells. (2014) RSC ADVANCES 2046-2069 2046-2069 4 2 732-742
Maqsood I. et al. Charge transport kinetics in organic bulk heterojunction morphologies: Mesoscale Monte Carlo simulation analysis. (2014) Megjelent: 40th IEEE Photovoltaic Specialist Conference, PVSC 2014 pp. 1758-1761
Fang G. et al. Improved charge-collection efficiency in PCDTBT:PC71BM-based solar cells via CS2 solvent vapor annealing. (2013) CHINESE PHYSICS LETTERS 0256-307X 1741-3540 30 6
Chen B. et al. Effects of bulk and interfacial charge accumulation on fill factor in organic solar cells. (2013) APPLIED PHYSICS LETTERS 0003-6951 1077-3118 102 19
Groves Chris. Developing understanding of organic photovoltaic devices: kinetic Monte Carlo models of geminate and non-geminate recombination, charge transport and charge extraction. (2013) ENERGY & ENVIRONMENTAL SCIENCE 1754-5692 1754-5706 6 11 3202-3217
Slepicka P et al. Nanostructuring of Polymer Surface Stimulated by Laser Beam for Electronics and Tissue Engineering. (2012) CHEMICKE LISTY 0009-2770 1213-7103 106 10 875-883
Donets S. et al. A multiscale modeling study of loss processes in block-copolymer-based solar cell nanodevices. (2013) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 138 9,
32728826
Szakcikk (Folyóiratcikk) | Tudományos[32728826]
Heiber MC et al. Advances in modeling the physics of disordered organic electronic devices. (2019) Megjelent: Handbook of organic materials for electronic and photonic devices pp. 309-347
Polkehn M. et al. Quantum dynamical studies of ultrafast charge separation in nanostructured organic polymer materials: Effects of vibronic interactions and molecular packing. (2018) INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 0020-7608 1097-461X 118 1
Tamura H. et al. Ultrafast energy and charge transfer in functional molecular nanoscale aggregates. (2017) Megjelent: Ultrafast Dynamics at the Nanoscale. Biomolecules and Supramolecular Assemblies pp. 407-435
Xu Z. et al. Theoretical simulations of nanostructures self-assembled from copolymer systems. (2016) POLYMER CHEMISTRY 1759-9962 1759-9954 7 23 3783-3811
Raos G et al. An Effective Two-Orbital Quantum Chemical Model for Organic Photovoltaic Materials. (2014) JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 1549-9626 10 1 364-372
Pershin A. et al. Performance enhancement of block-copolymer solar cells through tapering the donor-acceptor interface: A multiscale study. (2014) POLYMER 0032-3861 1873-2291 55 6 1507-1513,
32728827
Szakcikk (Folyóiratcikk) | Tudományos[32728827]
Xu Z. et al. Modulation of molecular orientation enabling high photovoltaic performance of block copolymer nanostructures. (2019) MATERIALS CHEMISTRY FRONTIERS 2052-1537 3 12 2627-2636
Luo M. et al. Determination of Interfacial Mixing in Tapered Block Polymer Thin Films: Experimental and Theoretical Investigations. (2016) MACROMOLECULES 0024-9297 1520-5835 49 14 5213-5222
Fang T. et al. The enhanced photovoltaic performance of fluorinated acenaphtho[1,2-b]quinoxaline based low band gap polymer. (2015) POLYMER 0032-3861 71 43-50
Pershin A. et al. Photocurrent contribution from inter-segmental mixing in donor-acceptor-type polymer solar cells: A multiscale simulation study. (2014) POLYMER 0032-3861 1873-2291 55 16 3736-3745,
32728828
Szakcikk (Folyóiratcikk) | Tudományos[32728828]
Zhang G. et al. Synthesis and photovoltaic application of low-bandgap conjugated polymers by incorporating highly electron-deficient pyrrolo[3,4-d]pyridazine-5,7-dione units. (2016) POLYMER 0032-3861 93 213-220
Fang T. et al. The enhanced photovoltaic performance of fluorinated acenaphtho[1,2-b]quinoxaline based low band gap polymer. (2015) POLYMER 0032-3861 71 43-50
Geng Y. et al. A low band gap n-type polymer based on dithienosilole and naphthalene diimide for all-polymer solar cells application. (2015) POLYMER 0032-3861 63 164-169
Anton Pershin et al. Development of highly accurate approximate scheme for computing the charge transfer integral. (2015) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 143 7,
2931567
Szakcikk (Folyóiratcikk) | Tudományos[2931567]
Ciesler Matthew et al. Ligand-Assisted Charge-Transfer Mechanism: The Case of CdSe/Cysteine/MoS 2 Heterostructures. (2021) JOURNAL OF PHYSICAL CHEMISTRY LETTERS 1948-7185 12 51 12329-12335
Gryn'ova Ganna et al. Read between the Molecules: Computational Insights into Organic Semiconductors. (2018) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 1520-5126 140 48 16370-16386
Holmberg Nico et al. Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions. (2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 1549-9626 13 2 587-601
Donets S. et al. Computation of full polymer-based photovoltaic nanodevices using a parametrized field-based multiscale solar-cell approach. (2015) ORGANIC ELECTRONICS 1566-1199 1878-5530 22 216-228,
32728830
Szakcikk (Folyóiratcikk) | Tudományos[32728830]
Smyslov Ruslan Yu et al. Synthesis and photophysical properties of copolyfluorenes for light-emitting applications: Spectroscopic experimental study and theoretical DFT consideration. (2019) POLYMER 0032-3861 1873-2291 168 185-198
Harshavarthan S. et al. Optimization of tubelength in TiO2 nanotube-a computational approach. (2015) INTERNATIONAL JOURNAL OF CHEMTECH RESEARCH 0974-4290 8 7 140-145
Donets S. et al. Optimizing the fabrication process and interplay of device components of polymer solar cells using a field-based multiscale solar-cell algorithm. (2015) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 142 18,
32728829
Szakcikk (Folyóiratcikk) | Tudományos[32728829]
Heiber MC et al. Advances in modeling the physics of disordered organic electronic devices. (2019) Megjelent: Handbook of organic materials for electronic and photonic devices pp. 309-347
Yan T. et al. 16.67% Rigid and 14.06% Flexible Organic Solar Cells Enabled by Ternary Heterojunction Strategy. (2019) ADVANCED MATERIALS 0935-9648 31 39
Pershin A et al. Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT. (2015) JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 1549-9626 11 12 5705-5711,
2988214
Szakcikk (Folyóiratcikk) | Tudományos[2988214]
Paul née Matveeva et al. Particle-Breaking Unrestricted Hartree-Fock Theory for Open Molecular Systems. (2024) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 128 8 1533-1542
Kohn J. T. et al. Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential. (2023) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 159 14
Roy Raj et al. Charge-Transfer Excitation within a Hybrid-(G)KS Framework through Cartesian Grid DFT. (2022) JOURNAL OF PHYSICAL CHEMISTRY A 1089-5639 1520-5215 126 8 1448-1457
Liu Jing et al. Analytical nuclear gradients for electron-attached and electron-detached states for the second-order algebraic diagrammatic construction scheme combined with frozen-density embedding. (2020) JOURNAL OF CHEMICAL PHYSICS 0021-9606 1089-7690 152 17
Kitoh-Nishioka Hirotaka et al. Calculation of Charge-Transfer Electronic Coupling with Nonempirically Tuned Range-Separated Density Functional. (2019) JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 1932-7455 123 18 11351-11361
Musil Felix et al. Machine learning for the structure-energy-property landscapes of molecular crystals. (2018) CHEMICAL SCIENCE 2041-6520 2041-6539 9 5 1289-1300
Holmberg Nico et al. Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions. (2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION 1549-9618 1549-9626 13 2 587-601
Bertolazzi S. et al. Engineering Chemically Active Defects in Monolayer MoS2 Transistors via Ion-Beam Irradiation and Their Healing via Vapor Deposition of Alkanethiols. (2017) ADVANCED MATERIALS 0935-9648 1521-4095 29 18,
32728831
Szakcikk (Folyóiratcikk) | Tudományos[32728831]
Chen Lingxiu et al. Plasma-induced defects as nucleation sites for graphene on hexagonal boron nitride. (2025) APPLIED SURFACE SCIENCE 0169-4332 1873-5584 679
Obaidulla S.M. et al. van der Waals 2D transition metal dichalcogenide/organic hybridized heterostructures: recent breakthroughs and emerging prospects of the device. (2024) Nanoscale Horizons 2055-6756 2055-6764 9 1 44-92
Tezze Daniel et al. Tunable Magnetism in 2D Organic-Ion-Intercalated MnPS3 via Molecule-Dependent Vacancy Generation. (2024) ADVANCED FUNCTIONAL MATERIALS 1616-301X 1616-3028
Garrido Marina et al. Simultaneous exfoliation and functionalization of MoS2 with tetrapyridyl porphyrin. (2024) NANOSCALE 2040-3364 2040-3372 16 28 13525-13533
Liao Ningtao et al. Optimization of Ferroelectric Properties of HfO2-Based Thin Films by Ion Irradiation. (2024) IEEE TRANSACTIONS ON NUCLEAR SCIENCE 0018-9499 1558-1578 71 5 1208-1217
Zhang Y. et al. Irradiation Effects of Gallium Ions on MoS2 Field Effect Transistors. (2024) Megjelent: 2024 Photonics and Electromagnetics Research Symposium, PIERS 2024
Xu D. et al. Highly functional molten sodium hydroxide-BaZrO3 composite electrolyte with hybrid ionic conductivity for low-temperature solid oxide fuel cells. (2024) JOURNAL OF POWER SOURCES 0378-7753 1873-2755 609
Fan D. et al. First-principles study on the electronic and optical properties of pn-type SnO/MoS2 heterojunction tuned by various intrinsic vacancy defects and layer thicknesses. (2024) MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING 1369-8001 1873-4081 177
Nguyên Lê T.N. et al. Electronic Properties of Electroactive Ferrocenyl-Functionalized MoS2. (2024) JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 1932-7455 128 18 7706-7722
Liu D. et al. Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning. (2024) PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 0027-8424 1091-6490 121 36
Hoat D.M. et al. Antiferromagnetism in GaS monolayer doped with TM-TM atom pairs (TM = V, Cr, Mn, and Fe). (2024) PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 1463-9084 26 27 18657-18666
Luo Y. et al. A Molecular Coordination Strategy for Regulating the Interface of MoS2 Field Effect Transistors. (2024) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 1520-5126 146 14 9709-9720
Shendokar Sachin et al. Towards Low-Temperature CVD Synthesis and Characterization of Mono- or Few-Layer Molybdenum Disulfide. (2023) MICROMACHINES 2072-666X 14 9
Wetzl C et al. The Covalent Functionalization of Surface-Supported Graphene: An Update. (2023) ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 1433-7851 1521-3773 62 6
Kvashnin D.G. et al. Study of formation and properties of F4TNCQ/MoS2 heterostructures with point defects driven by DFT and neural network potential. (2023) FLATCHEM: CHEMISTRY OF FLAT MATERIALS 2452-2627 2452-2627 42
Liu Xiangcheng et al. Patching sulfur vacancies: A versatile approach for achieving ultrasensitive gas sensors based on transition metal dichalcogenides. (2023) JOURNAL OF COLLOID AND INTERFACE SCIENCE 0021-9797 1095-7103 649 909-917
Heyl M. et al. Only gold can pull this off: mechanical exfoliations of transition metal dichalcogenides beyond scotch tape. (2023) APPLIED PHYSICS A - MATERIALS SCIENCE AND PROCESSING 0947-8396 1432-0630 129 1
Sleziona S. et al. Manipulation of the electrical and memory properties of MoS2 field-effect transistors by highly charged ion irradiation. (2023) NANOSCALE ADVANCES 2516-0230 2516-0230 5 24 6958-6966
Canton-Vitoria Ruben et al. Localized Excitons in Zn-Porphyrin Covalently Functionalized MoS2 and WS2. (2023) JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 1932-7455 127 22 10699-10708
Giri Anupam et al. Layer-Structured Anisotropic Metal Chalcogenides: Recent Advances in Synthesis, Modulation, and Applications. (2023) CHEMICAL REVIEWS 0009-2665 1520-6890 123 7 3329-3442
Grundmann Annika et al. Impact of synthesis temperature and precursor ratio on the crystal quality of MOCVD WSe2 monolayers. (2023) NANOTECHNOLOGY 0957-4484 1361-6528 34 20
Ali S. et al. High-Throughput Search for Triplet Point Defects with Narrow Emission Lines in 2D Materials. (2023) ACS NANO 1936-0851 1936-086X 17 21 21105-21115
Ozden B. et al. Engineering Vacancies for the Creation of Antisite Defects in Chemical Vapor Deposition Grown Monolayer MoS2 and WS2 via Proton Irradiation. (2023) ACS NANO 1936-0851 1936-086X 17 24 25101-25117
Jiang J. et al. Defect engineering of two-dimensional materials towards next-generation electronics and optoelectronics. (2023) NANO RESEARCH 1998-0124 1998-0000 16 2 3104-3124
Su H. et al. Defect-engineered two-dimensional transition metal dichalcogenides towards electrocatalytic hydrogen evolution reaction. (2023) CARBON ENERGY 2637-9368 5 6
Reato E. et al. Zero-Bias Power-Detector Circuits based on MoS2 Field-Effect Transistors on Wafer-Scale Flexible Substrates. (2022) ADVANCED MATERIALS 0935-9648 1521-4095 34 48
Chen F.-X.R. et al. Visualizing correlation between carrier mobility and defect density in MoS2FET. (2022) APPLIED PHYSICS LETTERS 0003-6951 1077-3118 121 15
Ghorbani-Asl M. et al. Two-dimensional materials under ion irradiation: from defect production to structure and property engineering. (2022) Megjelent: Defects in Two-Dimensional Materials pp. 259-301
Freire R.L.H. et al. Role of Functional Thiolated Molecules on the Enhanced Electronic Transport of Interconnected MoS2Nanostructures. (2022) JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 1932-7455 126 29 12159-12167
Freire Rafael L. et al. Role of Functional Thiolated Molecules on the Enhanced Electronic Transport of Interconnected MoS2 Nanostructures. (2022) JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 1932-7455 126 29 12159-12167
Smyth C.M. et al. Resilience of monolayer MoS2 memtransistor under heavy ion irradiation. (2022) JOURNAL OF MATERIALS RESEARCH 0884-2914 2044-5326 37 17 2723-2737
Gan P. et al. Progress in the research on radiation-induced defects in nanomaterials. (2022) JOURNAL OF RADIATION RESEARCH AND RADIATION PROCESSING 1000-3436 40 5
Han S.W. et al. Phase transition of a MoS2monolayer through top layer desulfurization by He+ion irradiation. (2022) JOURNAL OF APPLIED PHYSICS 0021-8979 1089-7550 131 22
Xu Y. et al. Molybdenum disulfide (MoS2)–based electrocatalysts for hydrogen evolution reaction—From mechanism to manipulation. (2022) JOURNAL OF ENERGY CHEMISTRY 2095-4956 2095-4956 74 45-71
Wang K. et al. Modulating electronic and optical properties of monolayered MoS2 by covalent mono- and bisfunctionalization. (2022) JOURNAL OF MATERIALS CHEMISTRY C 2050-7526 2050-7534 10 15 6009-6016