Works matching DE "COMPUTATIONAL chemistry"
Results: 1563
Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications.
- Published in:
- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-024-01495-0
- By:
- Publication type:
- Article
Calculation the Potential Energy Surface for Mo (A=92-102) Isotopes.
- Published in:
- Annals of the University of Craiova, Physics, 2024, v. 34, p. 1
- By:
- Publication type:
- Article
Advancing understanding of molecular interactions: computational studies on DNA nucleobases and gold nanoparticles using density functional theory.
- Published in:
- Journal of Mathematical Chemistry, 2025, v. 63, n. 1, p. 132, doi. 10.1007/s10910-024-01659-9
- By:
- Publication type:
- Article
The Capacity of the R[OE(C<sub>6</sub>F<sub>5</sub>)<sub>2</sub>]<sub>2</sub> (E = B, Al; R = C<sub>2</sub>H<sub>4</sub>, p-C<sub>6</sub>H<sub>4</sub>, m-C<sub>6</sub>H<sub>4</sub>) Complexes with Pyrazine and 3,3′-Bipyridine Towards Activation of Hydrogen Molecules
- Published in:
- Russian Journal of General Chemistry, 2024, v. 94, n. 12, p. 3296, doi. 10.1134/S107036322412020X
- By:
- Publication type:
- Article
Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers.
- Published in:
- Scientific Data, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41597-025-04468-0
- By:
- Publication type:
- Article
A review of metal-organic framework protective coatings for light metals.
- Published in:
- Surface Engineering, 2022, v. 38, n. 10-12, p. 807, doi. 10.1080/02670844.2022.2161230
- By:
- Publication type:
- Article
Comparison of Different Dynamic Monte Carlo Methods for the Simulation of Olefin Polymerization.
- Published in:
- Macromolecular Symposia, 2016, v. 360, n. 1, p. 160, doi. 10.1002/masy.201500111
- By:
- Publication type:
- Article
Fouling in the High Pressure LDPE Process: Experimental and Computational Investigation Approach.
- Published in:
- Macromolecular Symposia, 2016, v. 360, n. 1, p. 78, doi. 10.1002/masy.201500112
- By:
- Publication type:
- Article
A Multiscale Approach for Estimating Permeability Properties of Polymers with Complex Aromatic Backbones: A Case Study on Diffusivity of Small Gas Molecules in Polyphenylene Ether.
- Published in:
- Macromolecular Theory & Simulations, 2020, v. 29, n. 5, p. 1, doi. 10.1002/mats.202000027
- By:
- Publication type:
- Article
Design, Synthesis, and Theoretical Studies on the Benzoxadiazole and Thienopyrrole Containing Conjugated Random Copolymers for Organic Solar Cell Applications.
- Published in:
- Macromolecular Rapid Communications, 2024, v. 45, n. 19, p. 1, doi. 10.1002/marc.202400343
- By:
- Publication type:
- Article
Hybrid FDTD analysis of two- and four-level atomic systems.
- Published in:
- Optical & Quantum Electronics, 2015, v. 47, n. 7, p. 1703, doi. 10.1007/s11082-014-0027-8
- By:
- Publication type:
- Article
The value of laws in chemistry: The value of laws in chemistry: V. A. Seifert.
- Published in:
- Foundations of Chemistry, 2024, v. 26, n. 3, p. 355, doi. 10.1007/s10698-024-09523-z
- By:
- Publication type:
- Article
Quantum algorithms for simulation of quantum chemistry problems by quantum computers: an appraisal.
- Published in:
- Foundations of Chemistry, 2022, v. 24, n. 2, p. 263, doi. 10.1007/s10698-022-09428-9
- By:
- Publication type:
- Article
A DFT-based theoretical approach on the strength of non-covalent interactions of 2,4-dioxo-4-phenylbutanoic acid complex: structural analysis and electronic properties.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03168-z
- By:
- Publication type:
- Article
Theoretical investigation on the reaction of n-C<sub>3</sub>H<sub>7</sub>O<sub>2</sub> with Cl.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03155-4
- By:
- Publication type:
- Article
Theoretical prediction of the dehydration mechanism of 1, 3-butanediol as a potential biofuel surrogate.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03154-5
- By:
- Publication type:
- Article
Tetracyanoethylene Na+/K+ radical anion coordination sites unveiled via electronic and vibrational fingerprints.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03151-8
- By:
- Publication type:
- Article
Something that matters.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 11, p. 1, doi. 10.1007/s00214-024-03156-3
- By:
- Publication type:
- Article
On the shoulder of giants.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03114-z
- By:
- Publication type:
- Article
Foreword to the special issue on the "Electronic structure: principles and applications (ESPA 2022)" conference.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03105-0
- By:
- Publication type:
- Article
Development and assessment of a ChemInformatics model for accurate pK<sub>a</sub> prediction in aqueous medium.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03024-6
- By:
- Publication type:
- Article
Theoretical study of the substituent effect on the O–H insertion reaction of copper carbenoids.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02876-8
- By:
- Publication type:
- Article
Transition dipole moment change through proton transfer in 2-mercapto-6-phenylpyridine-3-carbonitrile, computational chemistry study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02817-x
- By:
- Publication type:
- Article
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 8, p. 1, doi. 10.1007/s00214-021-02816-y
- By:
- Publication type:
- Article
Using the Gini coefficient to characterize the shape of computational chemistry error distributions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 3, p. 1, doi. 10.1007/s00214-021-02725-0
- By:
- Publication type:
- Article
Foreword to the special issue on the "Electronic structure: principles and applications (ESPA 2018)" conference.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
Preface.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
Ab initio investigation of cationic water cluster (H<sub>2</sub>O)<sub>13</sub><sup>+</sup> via particle swarm optimization algorithm.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 6, p. N.PAG, doi. 10.1007/s00214-019-2464-8
- By:
- Publication type:
- Article
Dipolar cycloadditions and the "|Δμ| big is good" rule: a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2391-0
- By:
- Publication type:
- Article
Foreword to the special issue on the 'Electronic Structure: Principles and Applications (ESPA 2016)' Conference.
- Published in:
- 2017
- By:
- Publication type:
- Editorial
Is curcumin a good scavenger of reactive oxygen species? A computational investigation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2128-5
- By:
- Publication type:
- Article
Effect of cobalt additives and mixed metal sulfides at rubber-brass interface on rubber adhesion: a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2050-x
- By:
- Publication type:
- Article
Topical collection of papers collected on the occasion of the XLI congress of the theoretical chemists of Latin expression (CHITEL 2015 - Torino - Italy).
- Published in:
- 2017
- By:
- Publication type:
- Editorial
Molecular aspects of squaraine dyes aggregation and its influence on spectroscopic properties.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1971-0
- By:
- Publication type:
- Article
Assessment of the TCA functional in computational chemistry and solid-state physics.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1740-5
- By:
- Publication type:
- Article
Structural and spectral properties of tartrato complexes of vanadium(V) from quantum chemical calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1719-2
- By:
- Publication type:
- Article
Excitation energies from time-dependent generalized valence bond method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1718-3
- By:
- Publication type:
- Article
Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 5, p. 1, doi. 10.1007/s00214-015-1674-y
- By:
- Publication type:
- Article
Organic sensitizers with modified di(thiophen-2-yl)phenylamine donor units for dye-sensitized solar cells: a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1534-1
- By:
- Publication type:
- Article
Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh(OCH): a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1549-7
- By:
- Publication type:
- Article
Thermal decomposition and isomerization of 1-heptyl radical: a computational investigation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 9, p. 1, doi. 10.1007/s00214-014-1509-2
- By:
- Publication type:
- Article
Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1491-8
- By:
- Publication type:
- Article
Reaction mechanism of oxidative desulfurization of heterocyclic organic sulfides: a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 7, p. 1, doi. 10.1007/s00214-014-1498-1
- By:
- Publication type:
- Article
Isaiah Shavitt: Computational chemistry pioneer.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1488-3
- By:
- Publication type:
- Article
Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV-Vis absorption spectrum of para-nitroaniline as a case study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 5, p. 1, doi. 10.1007/s00214-014-1478-5
- By:
- Publication type:
- Article
Modeling alumina atomic layer deposition reaction kinetics during the trimethylaluminum exposure.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1414-0
- By:
- Publication type:
- Article
Improved accuracy benchmarks of small molecules using correlation consistent basis sets.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1407-z
- By:
- Publication type:
- Article
Structures and energetics of organosilanes in the gaseous phase: a computational study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 2, p. 1, doi. 10.1007/s00214-012-1323-7
- By:
- Publication type:
- Article
Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1273-0
- By:
- Publication type:
- Article
CompASM: an Amber-VMD alanine scanning mutagenesis plug-in.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 10, p. 1, doi. 10.1007/s00214-012-1271-2
- By:
- Publication type:
- Article