Partovi-Azar P - Search Results

1

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

Partovi-Azar P, Kaghazchi P. Partovi-Azar P, et al. J Comput Chem. 2017 Apr 15;38(10):698-703. doi: 10.1002/jcc.24730. Epub 2017 Jan 19. J Comput Chem. 2017. PMID: 28101985

2

Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: ab initio Raman spectroscopy simulation.

Partovi-Azar P, Kühne TD, Kaghazchi P. Partovi-Azar P, et al. Phys Chem Chem Phys. 2015 Sep 14;17(34):22009-14. doi: 10.1039/c5cp02781k. Epub 2015 Aug 3. Phys Chem Chem Phys. 2015. PMID: 26235886

3

Efficient "on-the-fly" calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water.

Partovi-Azar P, Kühne TD. Partovi-Azar P, et al. J Comput Chem. 2015 Nov 5;36(29):2188-92. doi: 10.1002/jcc.24198. Epub 2015 Sep 24. J Comput Chem. 2015. PMID: 26399577

4

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

Kiani R, Sebastiani D, Partovi-Azar P. Kiani R, et al. Among authors: partovi azar p. Chemphyschem. 2022 Jan 5;23(1):e202100519. doi: 10.1002/cphc.202100519. Epub 2021 Oct 22. Chemphyschem. 2022. PMID: 34586703 Free PMC article.

5

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations.

Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD. Kessler J, et al. J Phys Chem B. 2015 Aug 6;119(31):10079-86. doi: 10.1021/acs.jpcb.5b04185. Epub 2015 Jul 23. J Phys Chem B. 2015. PMID: 26174102

6

In silico Complexes of Amino Acids and Diamondoids.

Partovi-Azar P, Sarap CS, Fyta M. Partovi-Azar P, et al. Chemphyschem. 2019 Sep 3;20(17):2166-2170. doi: 10.1002/cphc.201900394. Epub 2019 Jul 26. Chemphyschem. 2019. PMID: 31287610

7

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

Partovi-Azar P, Sebastiani D. Partovi-Azar P, et al. Micromachines (Basel). 2021 Jun 10;12(6):679. doi: 10.3390/mi12060679. Micromachines (Basel). 2021. PMID: 34200610 Free PMC article.

8

How Regiochemistry Influences Aggregation Behavior and Charge Transport in Conjugated Organosulfur Polymer Cathodes for Lithium-Sulfur Batteries.

Schütze Y, Gayen D, Palczynski K, de Oliveira Silva R, Lu Y, Tovar M, Partovi-Azar P, Bande A, Dzubiella J. Schütze Y, et al. Among authors: partovi azar p. ACS Nano. 2023 Apr 25;17(8):7889-7900. doi: 10.1021/acsnano.3c01523. Epub 2023 Apr 4. ACS Nano. 2023. PMID: 37014093 Free PMC article.

9

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

Partovi-Azar P, Kühne TD. Partovi-Azar P, et al. Micromachines (Basel). 2021 Oct 4;12(10):1212. doi: 10.3390/mi12101212. Micromachines (Basel). 2021. PMID: 34683263 Free PMC article.

10

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

Partovi-Azar P, Sebastiani D. Partovi-Azar P, et al. J Chem Phys. 2020 Feb 14;152(6):064101. doi: 10.1063/1.5140262. J Chem Phys. 2020. PMID: 32061215

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