Výsledky vyhľadávania - "Pouya Partovi-Azar"

Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li−S Batteries.

Autori: Kiani, Rana Sheng, Huiying Held, Timo a ďalší

Zdroj: ChemPhysChem; Feb2025, Vol. 26 Issue 3, p1-7, 7p

Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

Autori: Pouya Partovi-Azar S. Panahian Jand Payam Kaghazchi

Zdroj: Physical Review Applied. 9

Predmety: 13. Climate action, 0103 physical sciences, 02 engineering and technology, 0210 nano-technology, 7. Clean energy, 01 natural sciences

Prístupová URL adresa: https://ui.adsabs.harvard.edu/abs/2018PhRvP...9a4012P/abstract
https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.9.014012
https://link.aps.org/doi/10.1103/PhysRevApplied.9.014012

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study.

Autori: Kiani, Rana Steimecke, Matthias Alqaisi, Marah a ďalší

Zdroj: RSC Advances; 2023, Vol. 13 Issue 40, p27756-27763, 8p

Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state.

Autori: Partovi–Azar, Pouya Sebastiani, Daniel

Zdroj: Journal of Chemical Physics; 2/14/2020, Vol. 152 Issue 6, p1-6, 6p, 1 Diagram, 1 Chart, 3 Graphs

Predmety: EXCITED state energies, INTRAMOLECULAR proton transfer reactions, ENERGY transfer, PSEUDOPOTENTIAL method, TIME-dependent density functional theory, ION mobility, DENSITY functional theory

On the Structure of Sulfur/1,3‐Diisopropenylbenzene Co‐Polymer Cathodes for Li‐S Batteries: Insights from Density‐Functional Theory Calculations.

Autori: Kiani, Rana Sebastiani, Daniel Partovi‐Azar, Pouya

Zdroj: ChemPhysChem; 1/5/2022, Vol. 23 Issue 1, p1-5, 5p

Acknowledgment to the Reviewers of Computation in 2022.

Zdroj: Computation; Feb2023, Vol. 11 Issue 2, p17, 7p

Predmety: SCHOLARLY publishing

Acknowledgment to the Reviewers of Chemosensors in 2022.

Zdroj: Chemosensors; Jan2023, Vol. 11 Issue 1, p71, 11p

Predmety: SCHOLARLY publishing

Contents list.

Zdroj: Journal of Materials Chemistry B; 6/7/2019, Vol. 7 Issue 21, p3325-3330, 6p

Combined first-principles statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium–sulfur (Li–S) batteries.

Autori: Schütze, Yannik de Oliveira Silva, Ranielle Ning, Jiaoyi a ďalší

Zdroj: Physical Chemistry Chemical Physics (PCCP); 12/21/2021, Vol. 23 Issue 47, p26709-26720, 12p

In silico Complexes of Amino Acids and Diamondoids.

Autori: Partovi‐Azar, Pouya Sarap, Chandra Shekar Fyta, Maria

Zdroj: ChemPhysChem; 9/3/2019, Vol. 20 Issue 17, p2166-2170, 5p

Mechanism of Lithium Cation Hopping between Tetragonal Thiophene Cages.

Autori: Partovi‐Azar, Pouya Sebastiani, Daniel

Zdroj: Batteries & Supercaps; Aug2019, Vol. 2 Issue 8, p695-700, 6p

Time-dependent density functional theory study on direction-dependent electron and hole transfer processes in molecular systems.

Autori: Partovi‐Azar, Pouya Kaghazchi, Payam

Zdroj: Journal of Computational Chemistry; 4/15/2017, Vol. 38 Issue 10, p698-703, 7p

Predmety: TIME-dependent density functional theory, ELECTRONS, CHEMICAL processes, CHARGE exchange, MONOMERS

Acknowledgment to the Reviewers of Solids in 2022.

Zdroj: Solids (2673-6497); Mar2023, Vol. 4 Issue 1, p22-23, 2p

Predmety: SCHOLARLY publishing

Efficient 'On-the-Fly' calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.

Autori: Partovi‐Azar, Pouya Kühne, Thomas D.

Zdroj: Journal of Computational Chemistry; Nov2015, Vol. 36 Issue 29, p2188-2192, 5p

Predmety: RAMAN spectra, HYDROPHILIC compounds, HYDROPHOBIC interactions, AB-initio calculations, INFRARED spectra

Contents list.

Zdroj: Physical Chemistry Chemical Physics (PCCP); 9/14/2015, Vol. 17 Issue 34, p21757-21777, 21p

Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.

Autori: Partovi-Azar, Pouya Kühne, Thomas D.

Zdroj: Micromachines; Oct2021, Vol. 12 Issue 10, p1212, 1p

Predmety: RAMAN spectroscopy, CYCLOHEXANE, RAYLEIGH scattering, MOLECULAR dynamics, MOLECULES, DENSITY functional theory

Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation.

Autori: Partovi-Azar, Pouya Sebastiani, Daniel

Zdroj: Micromachines; Jun2021, Vol. 12 Issue 6, p679-679, 1p

Predmety: DENSITY functional theory, PSEUDOPOTENTIAL method, TIME-dependent density functional theory, PROTON transfer reactions, INTRAMOLECULAR proton transfer reactions, PROTONS, EXCITED states

Light-Scattering Simulations from Spherical Bimetallic Core–Shell Nanoparticles.

Autori: Ruffino, Francesco

Zdroj: Micromachines; Apr2021, Vol. 12 Issue 4, p359-359, 1p

Predmety: SURFACE plasmon resonance, MIE scattering, ELECTROMAGNETIC radiation, SOLAR cells, NANOPARTICLES