Works matching DE "DENSITY functional theory"
Results: 5000
Alpha-glucosidase inhibitory activities of furanoflavonoids isolated from Pongamia pinnata : DFT calculation, molecular modelling and in vitro studies.
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- Natural Product Communications, 2025, v. 20, n. 2, p. 1, doi. 10.1177/1934578X251321051
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Pressure-induced physical properties of lead-free double perovskite oxides La<sub>2</sub>NiMnO<sub>6</sub> for optoelectronic applications: Pressure-induced physical properties of lead-free double...: Md. L. Ali et al.
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- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-025-08044-z
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Electronic transport and photoelectric properties of WTe2-MoTe2 heterostructure transistor: Electronic transport and photoelectric...: A. Horri et al.
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- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-024-08034-7
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Insight to structural, mechanical, electronic and optical properties of YSbPd and YSbPt half Heusles: an ab-initio investigation.
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- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-024-08020-z
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The effect of the incorporation of phosphor on the optoelectronic properties of InAs<sub>0.75</sub>Sb<sub>0.250</sub> ternary for optical telecommunications: DFT calculation.
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- Optical & Quantum Electronics, 2025, v. 57, n. 2, p. 1, doi. 10.1007/s11082-024-07998-w
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Point defects of intermetallic compounds B2 Nickel–based: DFT calculations.
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- Journal of Nanoparticle Research, 2025, v. 27, n. 2, p. 1, doi. 10.1007/s11051-025-06243-z
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Research on Al<sub>12</sub>C<sub>12</sub> as a gas sensor for detecting of CH<sub>4</sub>, CO, H<sub>2</sub>, NO and NH<sub>3</sub> based on density functional theory.
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- Journal of Nanoparticle Research, 2025, v. 27, n. 2, p. 1, doi. 10.1007/s11051-024-06204-y
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Mathematical modeling for the potential energy of the aminophenol derivative azomethine molecule via Bezier surfaces and fuzzy inference system.
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- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences, 2025, v. 80, n. 3, p. 175, doi. 10.1515/zna-2024-0189
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Magnetocaloric Effect in Heusler Family Alloys Ni<sub>2</sub><sub>– x</sub>Co<sub>x</sub>Mn<sub>1.25</sub>Ti<sub>0.75</sub> with Second-Order Phase Transition.
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- Physics of Metals & Metallography, 2024, v. 125, n. 14, p. 1867, doi. 10.1134/S0031918X24602348
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Structural, Magnetic, Electronic, and Mechanical Properties of a Ferromagnetic Half-Metallic FeMnVAl Heusler Alloy.
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- Physics of Metals & Metallography, 2024, v. 125, n. 14, p. 1827, doi. 10.1134/S0031918X24602294
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First-Principles Studies of the Structural and Magnetic Properties of the Thin-Film Structures of Cobalt-Based Heusler Alloys.
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- Physics of Metals & Metallography, 2024, v. 125, n. 14, p. 1821, doi. 10.1134/S0031918X24602300
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Thermoelectric Properties of Heusler X<sub>2</sub>CsBi Alloys (X = Li, Na, K, and Rb) as a Prospect for Use in Peltier Effect Based Cooling Devices.
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- Physics of Metals & Metallography, 2024, v. 125, n. 14, p. 1814, doi. 10.1134/S0031918X24602270
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A comprehensive investigation of PtNPs/PEI N-GQDs nanocomposite: DFT modeling, anticancer activity, and biosensing applications.
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- Journal of Materials Science, 2025, v. 60, n. 9, p. 4258, doi. 10.1007/s10853-025-10722-y
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A theoretical approach to the possibility of applying the C<sub>19</sub>Al, C<sub>19</sub>B, C<sub>19</sub>N, C<sub>19</sub>Si, and C<sub>20</sub> fullerene as well as the g-B<sub>3</sub>N<sub>4</sub>, g-C<sub>3</sub>N<sub>4</sub>, and g-Si<sub>3</sub>P<sub>4</sub> nanosheets as carriers for drug delivery (and sensors for detection of the residue) of the Janus kinase inhibitor tofacitinib
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 663, doi. 10.1007/s10593-025-03390-y
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Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 575, doi. 10.1007/s10593-025-03380-0
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Comprehensive study on the stereoselective epoxidation of aromatic atlantone: mechanism, ADME analysis, and potential as COVID-19 drug.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 568, doi. 10.1007/s10593-025-03379-7
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A Molecular Modeling Study on the Propagation in Free Radical Chain Oxidation of (B)PEI.
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- Nanomaterials (2079-4991), 2025, v. 15, n. 4, p. 313, doi. 10.3390/nano15040313
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Theoretical Insight into the Mechanism and Descriptor for Hydrogen Spillover on the Pt/CeO 2 (111) Surface with Different Pt Coverages.
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- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 193, doi. 10.3390/catal15020193
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On the Conceptualization of the Active Site in Selective Oxidation over a Multimetal Oxide Catalyst: From Atomistic to Black-Box Approximation.
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- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 144, doi. 10.3390/catal15020144
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TiO 2 -Based Photocatalysts for Removal of Low-Concentration NOx Contamination.
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- Catalysts (2073-4344), 2025, v. 15, n. 2, p. 103, doi. 10.3390/catal15020103
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Targeting Plasmodium falciparum Schizont Egress Antigen-1 in Infected Red Blood Cells: Docking-Based Fingerprinting, Density Functional Theory, Molecular Dynamics Simulations, and Binding Free Energy Analysis.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 237, doi. 10.3390/ph18020237
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Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 174, doi. 10.3390/ph18020174
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Environmentally Friendly Synthesis of New Mono- and Bis-Pyrazole Derivatives; In Vitro Antimicrobial, Antifungal, and Antioxidant Activity; and In Silico Studies: DFT, ADMETox, and Molecular Docking.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 167, doi. 10.3390/ph18020167
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Reactions of 3-Arylpopynoic Acid Amides with Arenes in Trifluoromethanesulfonic Acid.
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- Russian Journal of General Chemistry, 2025, v. 95, n. 1, p. 1, doi. 10.1134/S1070363225010013
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Nonlinear optical, dielectric, and piezoelectric properties of hexagonal fluorocarbonates ABCO<sub>3</sub>F (A: K, Rb, Cs; B: Mg, Ca, Sr, Zn, Cd, Pb) from first principles.
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- Journal of Nonlinear Optical Physics & Materials, 2025, v. 34, n. 5, p. 1, doi. 10.1142/S0218863524500127
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Insights of Density Functional Theory into JP-10 Tetrahydrodicyclopentadiene Fuel Properties.
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- Processes, 2025, v. 13, n. 2, p. 543, doi. 10.3390/pr13020543
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Structural Engineering of π-Linker Aromaticity in Anthanthrene-Based Dyes with D–π–A Configuration: DFT Investigation to Enhance Charge Transfer in DSSCs.
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- Processes, 2025, v. 13, n. 2, p. 418, doi. 10.3390/pr13020418
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Exploration of Methylmercury Adsorption on Montmorillonite Surfaces Through Density Functional Theory.
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- Processes, 2025, v. 13, n. 2, p. 330, doi. 10.3390/pr13020330
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Adsorption and Decomposition Mechanisms of Vapor Growth Carbon Fiber on SiO 2 in Non-Catalytic Conditions: A First-Principles Study.
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- Crystals (2073-4352), 2025, v. 15, n. 2, p. 195, doi. 10.3390/cryst15020195
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One-Pot Strategies for Lithium Recovery from Beta-Spodumene and LTA-Type Zeolite Synthesis.
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- Crystals (2073-4352), 2025, v. 15, n. 2, p. 161, doi. 10.3390/cryst15020161
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Ferroelectricity at the extreme thickness limit in the archetypal antiferroelectric PbZrO<sub>3</sub>.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01520-w
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Density Functional Theory Study of Hydrogen Adsorption on Al-U Alloy Surfaces.
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- Atoms (2218-2004), 2025, v. 13, n. 2, p. 9, doi. 10.3390/atoms13020009
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Operational Robustness of Amino Acid Recognition via Transverse Tunnelling Current Across Metallic Graphene Nano-Ribbon Electrodes: The Pro-Ser Case.
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- Computation, 2025, v. 13, n. 2, p. 22, doi. 10.3390/computation13020022
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Influence of Chromium Coating on Microstructure Changes in Zirconium Alloy E110 Under High-Temperature Hydrogenation and Kr Ion Irradiation.
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- Coatings (2079-6412), 2025, v. 15, n. 2, p. 133, doi. 10.3390/coatings15020133
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Precise placement of thioester bonds into sequence-controlled polymers containing ABAC-type units.
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- Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-57208-8
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Density Functional Theory Study of Methylene Blue Demethylation as a Key Step in Degradation Mediated by Reactive Oxygen Species.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1756, doi. 10.3390/ijms26041756
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Synthesis, Crystal Structures, Hirshfeld Surface Analysis, Computational Investigations, Thermal Properties, and Electrochemical Analysis of Two New Cu(II) and Co(II) Coordination Polymers with the Ligand 5-Methyl-1-(pyridine-4-yl-methyl)-1H-1,2,3-triazole-4-carboxylate
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1671, doi. 10.3390/ijms26041671
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Mechanistic Insights into CYP199A4-Catalyzed α-Hydroxyketone Formation and Hydrogen Bond-Assisted C–C Bond Cleavage Catalyzed by the CYP199A4 F182L Mutant.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 4, p. 1526, doi. 10.3390/ijms26041526
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Thermodynamic Properties of Hydrogen Adsorbed on Graphite Surfaces at Temperatures Above 100 K: A Molecular Dynamics and Classical Density Functional Theory Study.
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- Entropy, 2025, v. 27, n. 2, p. 184, doi. 10.3390/e27020184
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Reaction Mechanism Study of LiNH 2 BH 3 and (LiH) n (n = 1–5) Clusters Based on Density Functional Theory.
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- Molecules, 2025, v. 30, n. 4, p. 929, doi. 10.3390/molecules30040929
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Unveiling the pH-Responsive Mechanisms of the Carbon Dot–Proximicin-A Peptide Conjugate for Targeted Cancer Therapy Using Density Functional Theory.
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- Molecules, 2025, v. 30, n. 4, p. 896, doi. 10.3390/molecules30040896
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Synergistic Interactions Among Iron and Cobalt Atoms Within Bimetallic Molybdate@Carbon Paper Composite Create Bifunctional Nanoflower Electrocatalyst, Enhancing Efficiency for Overall Water Splitting in Alkaline Environment.
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- Molecules, 2025, v. 30, n. 4, p. 844, doi. 10.3390/molecules30040844
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Decomposition Reaction Mechanism of Ammonium Perchlorate on N-Doped Graphene Surfaces: A Density Functional Theory Study.
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- Molecules, 2025, v. 30, n. 4, p. 837, doi. 10.3390/molecules30040837
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Chiroptical Spectroscopy, Theoretical Calculations, and Symmetry of a Chiral Transition Metal Complex with Low-Lying Electronic States.
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- Molecules, 2025, v. 30, n. 4, p. 804, doi. 10.3390/molecules30040804
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Adsorption and Dissociation of 2-Chlorophenols on the 2D ZnO Monolayer Decorated with Al Atoms: A DFT Study.
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- Materials (1996-1944), 2025, v. 18, n. 4, p. 813, doi. 10.3390/ma18040813
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The Structural Design of a New Graftable Antioxidant and the Theoretical Study of Its Role in the Cross-Linking Reaction Process of Polyethylene.
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- Polymers (20734360), 2025, v. 17, n. 4, p. 546, doi. 10.3390/polym17040546
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Too Persistent to Resist: Aromaticity in 16e Osmapentalene Radicals Survives Regardless of Redox.
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- Chemistry (2624-8549), 2025, v. 7, n. 1, p. 22, doi. 10.3390/chemistry7010022
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Research of 1‐Octene C═C Bond Isomerization in High‐temperature Solution Copolymerization of Ethylene/1‐Octene.
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- Macromolecular Chemistry & Physics, 2024, v. 225, n. 23, p. 1, doi. 10.1002/macp.202400256
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A Mechanistic Study on the Hydrolysis of Cyclic Ketene Acetal (CKA) and Proof of Concept of Polymerization in Water.
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- Macromolecular Chemistry & Physics, 2023, v. 224, n. 19, p. 1, doi. 10.1002/macp.202300221
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Room‐Temperature Lewis Acid Organocatalysts for Bulk Ring‐Opening Polymerization of Bis‐Lithium N‐Heterocyclic Carbenes Complexes Activated on ε‐Caprolactone: Synthetic, Experimental, and Density Functional Theory of Mechanistic Studies
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- Macromolecular Chemistry & Physics, 2023, v. 224, n. 17, p. 1, doi. 10.1002/macp.202300129
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