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Energy Gaps sentence examples within density functional theory



Adsorption properties of coriander seeds: Spectroscopic kinetic thermodynamic and computational approaches


Spectral, DFT—TDDFT computational investigation and biological studies of transition metal complexes of dehydroacetic acid schiff base

Energy Gaps sentence examples within highest occupied molecular



1,8-Naphthalimide-based hybrids for efficient red thermally activated delayed fluorescence organic light-emitting diodes


Structural study and vibrational assignments of FT-IR and FT-Raman spectra of powerful pesticide 2,4’-DDT. Its comparison with 4,4’-DDT

Energy Gaps sentence examples within spin orbit coupling



Rationalizing the effect of benzo-fusion at [a] and [b] positions of BODIPY on fluorescence yields.


Theoretical investigation on bisarylselanylbenzo-2,1,3-selenadiazoles as potential photosensitizers in photodynamic therapy.



Energy Gaps sentence examples within molecular electrostatic potential



Synthesis, crystal structure, computational studies and spectroscopic characterization of a hybrid material self-assembly from tetra(isothiocyanate)cobalt(II) anion and 1-(4-methoxyphenyl)piperazinium


ICMMS-2: Molecular Modeling Analyses of Polyvinyl Alcohol/ Sodium Alginate/ZnO Composite

Energy Gaps sentence examples within lowest unoccupied molecular



Unveiling the theoretical mechanism of purely organic room temperature phosphorescence emission and heteroatomic effects on singlet-triplet intersystem crossing for isopropylthioxanthone derivatives


Structural insight from intermolecular interactions and energy framework analyses of 2-substituted 6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-ones.

Energy Gaps sentence examples within occupied molecular orbital



Synthesis, antioxidant activity, and density functional theory study of some novel 4-[(benzo[d]thiazol-2-ylimino)methyl]phenol derivatives: a comparative approach for the explanation of their radical scavenging activities

Energy Gaps sentence examples within Lumo Energy Gaps



Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study


Search for tetrylene structures that can exhibit catalytic activity: a quantum chemical approach

Energy Gaps sentence examples within Triplet Energy Gaps



A high-spin diradical dianion and its bridged chemically switchable single-molecule magnet


Rational design and syntheses of aniline-based diradical dications: isolable congeners of quinodimethane diradicals

Energy Gaps sentence examples within Optical Energy Gaps



Synthesis, physical, linear optical and nuclear radiation shielding characteristics of B2O3–BaO–PbO–SrO2 glasses


Physical properties of PVDF-GO/black-TiO2 nanofibers and its photocatalytic degradation of methylene blue and malachite green dyes

Energy Gaps sentence examples within Orbital Energy Gaps



Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies


Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study

Energy Gaps sentence examples within Two Energy Gaps



Phase Transition Studies on Solution-Processed Vanadium Dioxide Coatings Through Optical Measurements


Two-band superconductivity in a Mo–Re alloy with an equal concentration of the components

Energy Gaps sentence examples within Small Energy Gaps



1,8-Naphthalimide-based hybrids for efficient red thermally activated delayed fluorescence organic light-emitting diodes


Highly efficient blue TADF emitters incorporating bulky acridine moieties and their application in solution-processed OLEDs

Energy Gaps sentence examples within Lower Energy Gaps



Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications


New β-diketone-boron difluoride based near-infrared fluorescent probes for polarity detection.

Energy Gaps sentence examples within Narrow Energy Gaps



Conjugated-Polypyridine-Derivative-Derived Semiconductive Iodoplumbates with Tunable Architectures and Efficient Visible-Light-Induced Photocatalytic Property.


Ultra-broad spectral photo-response in FePS3 air-stable devices

Energy Gaps sentence examples within Different Energy Gaps



A simulation study on the effect of sodium on grain boundary passivation in CIGS thin-film solar cells


The effect of surface-capping oleic acid on the optical properties of lanthanide-doped nanocrystals.

Energy Gaps sentence examples within Wide Energy Gaps



Recent progress in oxychalcogenides as IR nonlinear optical materials.


Vibration-mediated energy transport in bacterial reaction center: Simulation study.

Energy Gaps sentence examples within Direct Energy Gaps



Energy gaps of Si nanoparticles using size-dependent Debye-Waller factors


Computational Search for Better Thermoelectric Performance in Nickel-Based Half-Heusler Compounds

Energy Gaps sentence examples within State Energy Gaps



Cationic Exciplexes: Role of Hydrogen Bonding in Deactivation and Electronic Coupling.


Localized Active Space Pair-Density Functional Theory.

Energy Gaps sentence examples within Varying Energy Gaps



Electron spin resonance resolves intermediate triplet states in delayed fluorescence


A review on all boron fullerene (B40): A promising material for sensing and device applications

Energy Gaps sentence examples within Smaller Energy Gaps



Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation


Tunable Optical Absorption of Graphene Quantum Dots with Transition Metal Adatom

Energy Gaps sentence examples within Fmo Energy Gaps



Naphthyridine derived colorimetric and fluorescent turn off sensors for Ni2+ in aqueous media


Computational investigation of molecular structures, spectroscopic properties, cholinesterase inhibition and antibacterial activities of triazole Schiff bases endowed metal chelates

Energy Gaps sentence examples within Corresponding Energy Gaps



CO and NO selective adsorption by a C16Mg8O8 nanocage: A DFT Study


Research on Interband Optical Transitions in Gd2O3: Er Nanoparticles – Prospective System for Energy Convertors

Energy Gaps sentence examples within Variou Energy Gaps



The Effect of Annealing Temperature on the Structural and Optical Properties of Si/SiO2 Composites Synthesized by Thermal Oxidation of Silicon Wafers


The Effect of Annealing Temperature On The Structural and Optical Properties of Si/SiO2 Composites Synthesized By Thermal Oxidation of Silicon Wafers

Energy Gaps sentence examples within Free Energy Gaps



Electrical Unfolding of Cytochrome c During Translocation Through a Nanopore Constriction


Electrical unfolding of cytochrome c during translocation through a nanopore constriction

Energy Gaps sentence examples within Calculated Energy Gaps



Geometrical and electronic properties of the plane-like selfassembled structured (In12N12)n (n=1–9) nanomaterials based on In12N12 cages connecting with four-membered rings


A comprehensive study of structural, non-covalent interactions and electronic insights into N-aryl substituted thiosemicarbazones via SC-XRD and first-principles DFT approach

Energy Gaps sentence examples within Vertical Energy Gaps



Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM


The redox potential of a heme cofactor in Nitrosomonas europaea cytochrome c peroxidase: a polarizable QM/MM study.

Energy Gaps sentence examples within Low Energy Gaps



Ternary antimony–chalcogen iron carbonyl complexes and their derivatives: Syntheses, structures, reactivities, and low-energy-gap characteristics


Dicyclopentaannelated Hexa‐peri‐hexabenzocoronenes with a Singlet Biradical Ground State

Energy Gaps sentence examples within Large Energy Gaps



Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative


Semiclassical Modified Redfield and Generalized Förster Theories of Exciton Relaxation/Transfer in Light-Harvesting Complexes: The Quest for the Principle of Detailed Balance

Energy Gaps sentence examples within Larger Energy Gaps



Tunable Covalent Organic Frameworks with Different Heterocyclic Nitrogen Locations for Efficient Cr(VI) Reduction, Escherichia coli Disinfection, and Paracetamol Degradation under Visible-Light Irradiation.


Superconducting Circuit Realization of Combinatorial Gauge Symmetry

Energy Gaps sentence examples within Electronic Energy Gaps



A cyclopenta-fused dibenzo[b,d]thiophene-co-phenanthrene macrocyclic tetraradicaloid†


Tuning the Optoelectronic properties of Scaffolds by Using Variable Central Core Unit and their Photovoltaic Applications

Energy Gaps sentence examples within energy gaps ranging



Effects of neodymium substitution on the structural, optical, and magnetic properties of yttrium iron garnet nanoparticles


Quantum anomalous Hall effect in Cr2Ge2Te6/Bi2Se3/Cr2Ge2Te6 heterostructures

Energy Gaps sentence examples within energy gaps computed



Synthesis, spectroscopic properties, and DFT correlative studies of 3,3′- carbonyl biscoumarin derivatives


Synthesis, characterization and photophysical studies on novel benzofuran-3-acetic acid hydrazide derivatives by solvatochromic and computational methods

Energy Gaps sentence examples within energy gaps drastically



Adsorption behavior of cisplatin anticancer drug on the pristine, Al- and Ga-doped BN nanosheets: A comparative DFT study


Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

Energy Gaps sentence examples within energy gaps calculated



Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies


ABO4 type scheelite phases in (Ca/Sr)MoO4 - BiVO4 - Bi2Mo3O12 systems: synthesis, structure and optical properties

Energy Gaps sentence examples within energy gaps suitable



The Effect of Annealing Temperature on the Structural and Optical Properties of Si/SiO2 Composites Synthesized by Thermal Oxidation of Silicon Wafers


The Effect of Annealing Temperature On The Structural and Optical Properties of Si/SiO2 Composites Synthesized By Thermal Oxidation of Silicon Wafers

Energy Gaps sentence examples within energy gaps may



Predicting Phosphorescence Energies and Inferring Wavefunction Localization with Machine Learning


Predicting phosphorescence energies and inferring wavefunction localization with machine learning

Energy Gaps sentence examples within energy gaps obtained



Obituary for Rudolf Zahradník (1928–2020): “To Do What’s Right”


DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine


Collision-Induced Rotational Excitation of CO2 by N(4S) Atoms: A New Ab Initio Potential Energy Surface and Scattering Calculations.



Structure and Optical Properties of Cdse:Ga Thin Films Prepared by Thermal Evaporation Method



Power maximization of two-stroke quantum thermal machines



Multi-state harmonic models with globally shared bath for nonadiabatic dynamics in the condensed phase.



Feature selection procedures for combined density functional theory—artificial neural network schemes



Feature-Rich Geometric and Electronic Properties of Carbon Nanoscrolls



Multicomponent synthesis, DFT calculations and molecular docking studies of novel thiazolyl-pyridazinones as potential antimicrobial agents against antibiotic-resistant bacteria



Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems.



Spectrum Collapse of Disordered Dirac Landau Levels as Topological Non-Hermitian Physics



Performance and photoresponse characterizations of pyrimidine quinolone carboxylate derivatives films-based heterojunction devices



Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative



DFT and molecular dynamics studies of astaxanthin-metal ions (Cu2+ and Zn2+) complex to prevent glycated human serum albumin from possible unfolding



Synthesis and Characterization of Metallo-Supramolecular Polymers Based on Benzodipyrrolidone



A DFT Study of the Impact of Doping on the Electronic and Optical Properties of Indium Nitride Nanocage



Controlling Energy Gaps of π-Conjugated Polymers by Multi-Fluorinated Boron-Fused Azobenzene Acceptors for Highly Efficient Near-Infrared Emission.



Theoretical investigations on the electronic absorption properties of phenothiazine based organic materials for dye-sensitized solar cells



DFT and TD-DFT studies of phenothiazine based derivatives as fluorescent materials for semiconductor applications



Hydrogen boride nanotubes and their C, N, O decoration and doping derivatives as materials for hydrogen-containing gases storage and sensing: A SCC–DFTB study



A computational study of MoS2 for band gap engineering by substitutional doping of TMN (T = transition metal (Cu), M = metalloid (B) and N = non-metal (C))



Performance of two new epoxy resins as potential corrosion inhibitors for carbon steel in 1MHCl medium: Combining experimental and computational approaches



Closing of the Haldane gap in a spin-1 XXZ chain


More Energy Gaps 에너지 격차 sentence examples
10.1016/J.JPHOTOCHEM.2020.112923

Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions


More Energy Gaps 에너지 격차 sentence examples
10.21608/EJCHEM.2021.74728.3680

Halogens Substitution Effects on Electronic and Spectral Properties of Carbon Nanotube Molecules studying with the DFT method



Magnetic Archimedean Tessellations in Metal-Organic Frameworks



Fractal energy gaps and topological invariants in hBN/graphene/hBN double moiré systems



Modeling the Optical Properties of a Polyvinyl Alcohol-Based Composite Using a Particle Swarm Optimized Support Vector Regression Algorithm


Energy Gaps 에너지 격차


Energy Gaps 에너지 격차
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