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 *

115 related articles for article (PubMed ID: 29083904)

  • 1. Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations.
    Caratelli C; Cammi R; Chelli R; Pagliai M; Cardini G; Schettino V
    J Phys Chem A; 2017 Nov; 121(46):8825-8834. PubMed ID: 29083904
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model.
    Gale A; Hruska E; Liu F
    J Chem Phys; 2021 Jun; 154(24):244103. PubMed ID: 34241353
    [TBL] [Abstract][Full Text] [Related]  

  • 3. High-Pressure Reaction Profiles and Activation Volumes of 1,3-Cyclohexadiene Dimerizations Computed by the Extreme Pressure-Polarizable Continuum Model (XP-PCM).
    Chen B; Houk KN; Cammi R
    Chemistry; 2022 May; 28(29):e202200246. PubMed ID: 35286727
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride.
    Boccalini M; Cammi R; Pagliai M; Cardini G; Schettino V
    J Phys Chem A; 2021 Jul; 125(29):6362-6373. PubMed ID: 34263605
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Calculation and analysis of the harmonic vibrational frequencies in molecules at extreme pressure: methodology and diborane as a test case.
    Cammi R; Cappelli C; Mennucci B; Tomasi J
    J Chem Phys; 2012 Oct; 137(15):154112. PubMed ID: 23083153
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller-Plesset 2, dispersion-corrected density functional, and classical empirical two-body calculations.
    Maschio L; Civalleri B; Ugliengo P; Gavezzotti A
    J Phys Chem A; 2011 Oct; 115(41):11179-86. PubMed ID: 21894880
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms.
    Eeckhoudt J; Bettens T; Geerlings P; Cammi R; Chen B; Alonso M; De Proft F
    Chem Sci; 2022 Aug; 13(32):9329-9350. PubMed ID: 36093025
    [TBL] [Abstract][Full Text] [Related]  

  • 8. XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3.
    Pagliai M; Cammi R; Cardini G; Schettino V
    J Phys Chem A; 2016 Jul; 120(27):5136-44. PubMed ID: 26943701
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Investigation of the bulk and surface properties of CdSe: insights from theory.
    Szemjonov A; Pauporté T; Ciofini I; Labat F
    Phys Chem Chem Phys; 2014 Nov; 16(42):23251-9. PubMed ID: 25259379
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Vibrational Spectra of Molecular Crystals with the Generalized Energy-Based Fragmentation Approach.
    Fang T; Jia J; Li S
    J Phys Chem A; 2016 May; 120(17):2700-11. PubMed ID: 27076120
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Crystal structure and vibrational spectra of poly(trimethylene terephthalate) from periodic density functional theory calculations.
    Galimberti D; Milani A
    J Phys Chem B; 2014 Feb; 118(7):1954-61. PubMed ID: 24467432
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal.
    Götz K; Meier F; Gatti C; Burow AM; Sierka M; Sauer J; Kaupp M
    J Comput Chem; 2010 Nov; 31(14):2568-76. PubMed ID: 20740555
    [TBL] [Abstract][Full Text] [Related]  

  • 13. DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces.
    Nishimoto Y
    J Phys Chem A; 2016 Feb; 120(5):771-84. PubMed ID: 26761635
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Solvent-induced stereochemical behavior of a bile acid-based biphenyl phosphite: a computational study.
    Cimoli A; Prampolini G; Tani A
    J Phys Chem A; 2009 Dec; 113(52):14930-5. PubMed ID: 19817380
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?
    Hsieh CM; Grabbet B; Zeller F; Benter S; Scheele T; Sieroka N; Neudecker T
    Chemphyschem; 2022 Dec; 23(23):e202200414. PubMed ID: 35946306
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Joint experimental and computational investigation of the structural and spectroscopic properties of poly(vinylidene fluoride) polymorphs.
    Milani A; Castiglioni C; Radice S
    J Phys Chem B; 2015 Apr; 119(14):4888-97. PubMed ID: 25775384
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
    Manzoni V; Lyra ML; Coutinho K; Canuto S
    J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Crystal structure, spectroscopic studies and quantum mechanical calculations of 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene.
    Özdemir Tarı G; Gümüş S; Ağar E
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Apr; 141():119-27. PubMed ID: 25668692
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method: Confined Electronic Excited States of Furan as a Test Case.
    Fukuda R; Ehara M; Cammi R
    J Chem Theory Comput; 2015 May; 11(5):2063-76. PubMed ID: 26574410
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.
    Barone V; Carnimeo I; Scalmani G
    J Chem Theory Comput; 2013 Apr; 9(4):2052-71. PubMed ID: 26583552
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.