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 *

116 related articles for article (PubMed ID: 36585855)

  • 1. Discriminating and understanding molecular crystal polymorphism.
    Chen B; Xu X
    J Comput Chem; 2023 Apr; 44(9):969-979. PubMed ID: 36585855
    [TBL] [Abstract][Full Text] [Related]  

  • 2. XO-PBC: An Accurate and Efficient Method for Molecular Crystals.
    Chen B; Xu X
    J Chem Theory Comput; 2020 Jul; 16(7):4271-4285. PubMed ID: 32456429
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?
    Wen S; Beran GJ
    J Chem Theory Comput; 2012 Aug; 8(8):2698-705. PubMed ID: 26592115
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals
    Greenwell C; McKinley JL; Zhang P; Zeng Q; Sun G; Li B; Wen S; Beran GJO
    Chem Sci; 2020 Feb; 11(8):2200-2214. PubMed ID: 32190277
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional.
    Zhang IY; Xu X
    J Phys Chem Lett; 2013 May; 4(10):1669-75. PubMed ID: 26282977
    [TBL] [Abstract][Full Text] [Related]  

  • 6. DFT study of the molecular and crystal structure and vibrational analysis of cisplatin.
    Georgieva I; Trendafilova N; Dodoff N; Kovacheva D
    Spectrochim Acta A Mol Biomol Spectrosc; 2017 Apr; 176():58-66. PubMed ID: 28073067
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative.
    Moellmann J; Grimme S
    Phys Chem Chem Phys; 2010 Aug; 12(30):8500-4. PubMed ID: 20603666
    [TBL] [Abstract][Full Text] [Related]  

  • 8. 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]  

  • 9. Analysis of the molecular interactions governing the polymorphism of benzamide--a guide to syntheses?
    Ectors P; Zahn D
    Phys Chem Chem Phys; 2013 Jun; 15(23):9219-22. PubMed ID: 23652817
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach.
    Mora AJ; Belandria LM; Delgado GE; Seijas LE; Lunar A; Almeida R
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2017 Oct; 73(Pt 5):968-980. PubMed ID: 28981004
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The interplay of intra- and intermolecular errors in modeling conformational polymorphs.
    Beran GJO; Wright SE; Greenwell C; Cruz-Cabeza AJ
    J Chem Phys; 2022 Mar; 156(10):104112. PubMed ID: 35291791
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Polymorphism in two biologically active dihydropyrimidinium hydrochloride derivatives: quantitative inputs towards the energetics associated with crystal packing.
    Panini P; Venugopala KN; Odhav B; Chopra D
    Acta Crystallogr B Struct Sci Cryst Eng Mater; 2014 Aug; 70(Pt 4):681-96. PubMed ID: 25080247
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds - an experimental and theoretical study.
    Preda AM; Krasowska M; Wrobel L; Kitschke P; Andrews PC; MacLellan JG; Mertens L; Korb M; Rüffer T; Lang H; Auer AA; Mehring M
    Beilstein J Org Chem; 2018; 14():2125-2145. PubMed ID: 30202466
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Conformational polymorphism in organic crystals.
    Nangia A
    Acc Chem Res; 2008 May; 41(5):595-604. PubMed ID: 18348538
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Analytic Gradients for the Long-Range-Corrected XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Assessment.
    Yan W; Xu X
    J Phys Chem A; 2022 Jun; 126(24):3937-3946. PubMed ID: 35686854
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Insight to the thermodynamic stability of molecular crystals through crystallographic studies of a multipolymorph system.
    Ng AT; Lai C; Dabros M; Gao Q
    J Pharm Sci; 2014 Nov; 103(11):3423-3431. PubMed ID: 25252084
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials.
    O'Connor D; Bier I; Hsieh YT; Marom N
    J Chem Theory Comput; 2022 Jul; 18(7):4456-4471. PubMed ID: 35759249
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Structural and computational analysis of intermolecular interactions in a new 2-thiouracil polymorph.
    Fabijanić I; Matković-Čalogović D; Pilepić V; Sanković K
    Acta Crystallogr C Struct Chem; 2017 Dec; 73(Pt 12):1078-1086. PubMed ID: 29206118
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Interplay between molecular conformation and intermolecular interactions in conformational polymorphism: a molecular perspective from electronic calculations of tolfenamic acid.
    Mattei A; Li T
    Int J Pharm; 2011 Oct; 418(2):179-86. PubMed ID: 21570454
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions.
    Deringer VL; George J; Dronskowski R; Englert U
    Acc Chem Res; 2017 May; 50(5):1231-1239. PubMed ID: 28467707
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 6.