Works about MOLECULAR theory
Results: 730
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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- Article
Synthesis of bis(het)aryl systems via domino reaction involving (2E,4E)-2,5-dinitrohexa-2,4-diene: DFT mechanistic considerations.
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- Chemistry of Heterocyclic Compounds, 2024, v. 60, n. 11/12, p. 600, doi. 10.1007/s10593-025-03383-x
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- Article
Generalized Durability Models and their Application to Solving Problems on Predicting the Defining Characteristics of Composites.
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- Mechanics of Composite Materials, 2022, v. 58, n. 3, p. 355, doi. 10.1007/s11029-022-10034-1
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- Article
Ostwald ripening for designing time‐dependent crystal hydrogels.
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- Angewandte Chemie, 2024, v. 136, n. 17, p. 1, doi. 10.1002/ange.202320095
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- Article
Shape Control of Carbon Nanoparticles via a Simple Anion‐Directed Strategy for Precise Endoplasmic Reticulum‐Targeted Imaging.
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- Angewandte Chemie, 2023, v. 135, n. 44, p. 1, doi. 10.1002/ange.202311008
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- Article
Helicity Control of Polymeric Backbones with Alternating cis‐trans Double Bonds in Cyclopolymerized Dipropargyl Amides.
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- Angewandte Chemie, 2020, v. 132, n. 51, p. 23168, doi. 10.1002/ange.202008556
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- Article
Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene.
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- Advanced Functional Materials, 2015, v. 25, n. 13, p. 2038, doi. 10.1002/adfm.201403005
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- Article
Combined XPS and first principles study of double-perovskite Ca<sub>2</sub>GdTaO<sub>6</sub>.
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- Journal of Materials Science, 2014, v. 49, n. 2, p. 819, doi. 10.1007/s10853-013-7765-z
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- Article
Effect of the preparation methodology on some physical and electrochemical properties of Ti/Ir<sub> x </sub>Sn<sub>(1− x)</sub>O<sub>2</sub> materials.
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- Journal of Materials Science, 2007, v. 42, n. 22, p. 9293, doi. 10.1007/s10853-007-1906-1
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- Article
Scaling law for strain dependence of Raman spectra in transition‐metal dichalcogenides.
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- Journal of Raman Spectroscopy, 2020, v. 51, n. 8, p. 1353, doi. 10.1002/jrs.5908
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- Article
Raman analysis of conjugated bithiophene (2T) encapsulated in semiconducting and metallic single‐walled carbon nanotubes.
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- Journal of Raman Spectroscopy, 2020, v. 51, n. 8, p. 1315, doi. 10.1002/jrs.5903
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- Article
The Method of Singular Equations in Boundary Value Problems in Kinetic Theory.
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- Theoretical & Mathematical Physics, 2005, v. 143, n. 3, p. 854, doi. 10.1007/s11232-005-0111-0
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- Article
Density Functional Theory and Molecular Dynamics Study of the Cation Substitution Effect on the Structure of Halide Perovskites.
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- Journal of Structural Chemistry, 2024, v. 65, n. 3, p. 451, doi. 10.1134/S002247662403003X
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- Article
Dft Study of the Structural and Electronic Properties of Conducting Oligo(p-Fluorophenylthiophene).
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- Journal of Structural Chemistry, 2018, v. 59, n. 6, p. 1288, doi. 10.1134/S0022476618060069
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- Article
Hydrogen-bonding interaction of urea with DNA bases: A density functional theory study.
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- Journal of Structural Chemistry, 2011, v. 52, n. 3, p. 462, doi. 10.1134/S0022476611030036
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- Article
Molecular transfer in turbulent flows.
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- Fluid Dynamics, 2007, v. 42, n. 2, p. 190, doi. 10.1134/S0015462807020056
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- Article
Unravelling Lithium Interactions in Non-Flammable Gel Polymer Electrolytes: A Density Functional Theory and Molecular Dynamics Study.
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- Batteries, 2025, v. 11, n. 1, p. 27, doi. 10.3390/batteries11010027
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- Article
Optimization of Lithium Metal Anode Performance: Investigating the Interfacial Dynamics and Reductive Mechanism of Asymmetric Sulfonylimide Salts.
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- Batteries, 2024, v. 10, n. 6, p. 180, doi. 10.3390/batteries10060180
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- Article
Properties of Ion Complexes and Their Impact on Charge Transport in Organic Solvent-Based Electrolyte Solutions for Lithium Batteries: Insights from a Theoretical Perspective.
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- Batteries, 2018, v. 4, n. 4, p. 1, doi. 10.3390/batteries4040062
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- Article
进化毒理学:生态毒理学研究的新视角.
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- Asian Journals of Ecotoxicology, 2022, v. 17, n. 1, p. 82, doi. 10.7524/AJE.1673-5897.20210629001
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- Article
The cage effect of electron beam irradiation damage in cryo-electron microscopy.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01299-2
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- Article
A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer.
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- NPJ Computational Materials, 2023, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00914-4
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- Article
A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer.
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- NPJ Computational Materials, 2022, v. 8, p. 1, doi. 10.1038/s41524-022-00914-4
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- Article
Chargaff's second parity rule lies at the origin of additive genetic interactions in quantitative traits to make omnigenic selection possible.
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- PeerJ, 2023, p. 1, doi. 10.7717/peerj.16671
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- Article
Enrichment in conservative amino acid changes among fixed and standing missense variations in slowly evolving proteins.
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- PeerJ, 2020, p. 1, doi. 10.7717/peerj.9983
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- Article
Spectroscopic Quantum Calculations Using Density Functional Theory and Molecular Docking Simulations on 2-(4-Methoxystyryl)-4,6-Bis(Trichloromethyl)-1,3,5-Triazine as Potent Inhibitor against SARS-CoV-2.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 10, p. 6501, doi. 10.1080/10406638.2023.2276865
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- Article
Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 9, p. 6263, doi. 10.1080/10406638.2023.2276241
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- Article
Computational Analysis on Molecular Stability and Binding Affinity of 3-(Aminothiazolyl)Quinolone Derivative as Multitargeting Antibacterial Agents through Ab Initio Methods and Molecular Docking.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 9, p. 5829, doi. 10.1080/10406638.2023.2270123
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- Article
<sup>57</sup>Fe Probe Mössbauer Study of Magnetic Phase Transitions in MnP Phosphide.
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- Journal of Experimental & Theoretical Physics, 2020, v. 130, n. 6, p. 864, doi. 10.1134/S1063776120050027
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- Article
Aluminum–Carbon Interaction at the Aluminum–Graphene and Aluminum–Graphite Interfaces.
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- Journal of Experimental & Theoretical Physics, 2020, v. 130, n. 2, p. 214, doi. 10.1134/S1063776120010173
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- Article
Fractional Calculus Extension of the Kinetic Theory of Fluids: Molecular Models of Transport within and between Phases.
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- Mathematics (2227-7390), 2022, v. 10, n. 24, p. 4785, doi. 10.3390/math10244785
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- Article
Applications of magnesium iodide structure via modified-polynomials.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-64344-6
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- Article
Analyzing fine scaling quantum effects on the buckling of axially-loaded carbon nanotubes based on the density functional theory and molecular mechanics method.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-55701-6
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- Article
Fine-Tuning of Sequence Specificity by Near Attack Conformations in Enzyme-Catalyzed Peptide Hydrolysis.
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- Catalysts (2073-4344), 2020, v. 10, n. 6, p. 684, doi. 10.3390/catal10060684
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- Article
Density Functional Theory Based Micro- and Macro-Kinetic Studies of Ni-Catalyzed Methanol Steam Reforming.
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- Catalysts (2073-4344), 2020, v. 10, n. 3, p. 349, doi. 10.3390/catal10030349
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- Article
Immune complexome analysis reveals the presence of immune complexes and identifies disease‐specific immune complex antigens in saliva samples from patients with Sjögren's syndrome.
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- Clinical & Experimental Immunology, 2021, v. 204, n. 2, p. 212, doi. 10.1111/cei.13574
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- Article
A DERIVATION OF THE VLASOV-STOKES SYSTEM FOR AEROSOL FLOWS FROM THE KINETIC THEORY OF BINARY GAS MIXTURES.
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- Kinetic & Related Models, 2018, v. 11, n. 1, p. 43, doi. 10.3934/krm.2018003
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- Article
TEACHING THE MOLE CONCEPT USING A CONCEPTUAL CHANGE METHOD AT COLLEGE LEVEL.
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- Education, 2009, v. 129, n. 4, p. 683
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- Article
High-precision spectroscopy of the HD molecule at the 1-p.p.b. level.
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- Applied Physics B: Lasers & Optics, 2017, v. 123, n. 1, p. 1, doi. 10.1007/s00340-016-6576-8
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- Article
On-axis calcium magneto-optical trap loaded with a focused decelerating laser.
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- Applied Physics B: Lasers & Optics, 2004, v. 78, n. 1, p. 49, doi. 10.1007/s00340-003-1355-8
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- Article
Pioneers in Optics: Michael Kasha (1920–2013).
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- Microscopy Today, 2024, v. 32, n. 5, p. 62, doi. 10.1093/mictod/qaae075
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- Article
An Electric Signal Conduction Characterization Model (ESCCM) for Establishing an Effective Poplar Regenerative System.
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- Forests (19994907), 2022, v. 13, n. 6, p. 835, doi. 10.3390/f13060835
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- Article
Updated Constraints on T , P -Violating Axionlike-Particle-Mediated Electron–Electron and Electron–Nucleus Interactions from HfF + Experiment.
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- Symmetry (20738994), 2023, v. 15, n. 5, p. 1043, doi. 10.3390/sym15051043
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- Article
Theory of Projectors and Its Application to Molecular Symmetry.
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- Symmetry (20738994), 2023, v. 15, n. 2, p. 496, doi. 10.3390/sym15020496
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- Article
Density Functional Theory Studies and Molecular Docking on Xanthohumol, 8-Prenylnaringenin and Their Symmetric Substitute Diethanolamine Derivatives as Inhibitors for Colon Cancer-Related Proteins.
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- Symmetry (20738994), 2021, v. 13, n. 6, p. 948, doi. 10.3390/sym13060948
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- Article
Structure-Property Relationship in Selected Naphtho- and Anthra-Quinone Derivatives on the Basis of Density Functional Theory and Car–Parrinello Molecular Dynamics.
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- Symmetry (20738994), 2021, v. 13, n. 4, p. 564, doi. 10.3390/sym13040564
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- Article
Dynamic Symmetry in Dozy-Chaos Mechanics.
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- Symmetry (20738994), 2020, v. 12, n. 11, p. 1856, doi. 10.3390/sym12111856
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- Article
Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties.
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- Symmetry (20738994), 2020, v. 12, n. 5, p. 811, doi. 10.3390/sym12050811
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- Article
Accelerating Identification and Regulatory Approval of Investigational Cancer Drugs.
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- 2011
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- Publication type:
- Opinion
DFT STUDY OF CO<sub>2</sub> ADSORPTION OF Cu<sub>m</sub>Co<sub>n</sub>(m+n=2–7) CLUSTERS.
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- Surface Review & Letters, 2018, v. 25, n. 7, p. N.PAG, doi. 10.1142/S0218625X19500082
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- Article