These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

111 related articles for article (PubMed ID: 39378023)

  • 1. Comparative assessment of the performance of density functionals and dispersion correction on different properties of dicationic ionic liquids - an
    Ostadsharif Memar Z; Moosavi M
    Phys Chem Chem Phys; 2024 Oct; 26(40):26109-26128. PubMed ID: 39378023
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings.
    Memar ZO; Moosavi M
    J Chem Phys; 2023 Dec; 159(24):. PubMed ID: 38149743
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations.
    Biswas A; Dasari S; Mallik BS
    J Phys Chem B; 2020 Nov; 124(47):10752-10765. PubMed ID: 33191737
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals.
    Biswas A; Mallik BS
    J Phys Chem B; 2021 Jul; 125(25):6994-7008. PubMed ID: 34142827
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics-Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections.
    Lin IC; Seitsonen AP; Tavernelli I; Rothlisberger U
    J Chem Theory Comput; 2012 Oct; 8(10):3902-10. PubMed ID: 26593030
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters.
    Seeger ZL; Izgorodina EI
    J Chem Theory Comput; 2020 Oct; 16(10):6735-6753. PubMed ID: 32865998
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Probing the Effect of Side Alkyl Chain Length on the Structural and Dynamical Micro-heterogeneities in Dicationic Ionic Liquids.
    Torkzadeh M; Moosavi M
    J Phys Chem B; 2020 Dec; 124(50):11446-11462. PubMed ID: 33283503
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study.
    Priyadarsini A; Dasari S; Mallik BS
    J Phys Chem A; 2020 Jul; 124(29):6039-6049. PubMed ID: 32574045
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Molecular dynamics simulation of geminal dicationic ionic liquids [C
    Moosavi M; Khashei F; Sedghamiz E
    Phys Chem Chem Phys; 2017 Dec; 20(1):435-448. PubMed ID: 29211071
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of EUX3 (E=N, P, CH; X=H, F, Cl).
    Pandey KK; Patidar P; Patidar SK; Vishwakarma R
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Dec; 133():846-55. PubMed ID: 25014545
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble.
    Zheng L; Chen M; Sun Z; Ko HY; Santra B; Dhuvad P; Wu X
    J Chem Phys; 2018 Apr; 148(16):164505. PubMed ID: 29716217
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Performance of density functionals for modeling vapor liquid equilibria of CO
    Goel H; Windom ZW; Jackson AA; Rai N
    J Comput Chem; 2018 Mar; 39(8):397-406. PubMed ID: 29164642
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Uncovering the Properties of Dicationic Ionic Liquid Nanodroplets through Ab Initio Molecular Dynamics Simulations.
    Memar ZO; Moosavi M
    J Phys Chem B; 2023 Oct; 127(42):9111-9131. PubMed ID: 37843820
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N-H Vibrational Probe from FPMD Simulations.
    Biswas A; Mallik BS
    J Phys Chem A; 2022 Aug; 126(31):5134-5147. PubMed ID: 35900106
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.
    Schmidt J; VandeVondele J; Kuo IF; Sebastiani D; Siepmann JI; Hutter J; Mundy CJ
    J Phys Chem B; 2009 Sep; 113(35):11959-64. PubMed ID: 19663399
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Dynamics of Water in the Solvation Shell of an Iodate Ion: A Born-Oppenheimer Molecular Dynamics Study.
    Sharma B; Chandra A
    J Phys Chem B; 2020 Apr; 124(13):2618-2631. PubMed ID: 32150681
    [TBL] [Abstract][Full Text] [Related]  

  • 17.
    Ruiz Pestana L; Mardirossian N; Head-Gordon M; Head-Gordon T
    Chem Sci; 2017 May; 8(5):3554-3565. PubMed ID: 30155200
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Structure and dynamics of liquid water from
    Villard J; Bircher MP; Rothlisberger U
    Chem Sci; 2024 Mar; 15(12):4434-4451. PubMed ID: 38516095
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Vibrational signatures of cation-anion hydrogen bonding in ionic liquids: a periodic density functional theory and molecular dynamics study.
    Mondal A; Balasubramanian S
    J Phys Chem B; 2015 Feb; 119(5):1994-2002. PubMed ID: 25587624
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Multiscale modeling of CO2 capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods.
    Torkzadeh M; Moosavi M
    J Chem Phys; 2024 Apr; 160(15):. PubMed ID: 38625081
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.