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 *

130 related articles for article (PubMed ID: 33063900)

  • 1. Bonding and metastability for Group 12 dications.
    Sadjadi S; Matta CF; Hamilton IP
    J Comput Chem; 2021 Jan; 42(1):40-49. PubMed ID: 33063900
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Forced bonding and QTAIM deficiencies: a case study of the nature of interactions in He@adamantane and the origin of the high metastability.
    Demyanov PI; Polestshuk PM
    Chemistry; 2013 Aug; 19(33):10945-57. PubMed ID: 23794241
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential.
    Matta CF
    J Comput Chem; 2014 Jun; 35(16):1165-98. PubMed ID: 24777743
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Intermolecular CH···O/N H-bonds in the biologically important pairs of natural nucleobases: a thorough quantum-chemical study.
    Brovarets' OO; Yurenko YP; Hovorun DM
    J Biomol Struct Dyn; 2014; 32(6):993-1022. PubMed ID: 23730732
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Benchmarking lithium amide
    Engelhardt F; Maaß C; Andrada DM; Herbst-Irmer R; Stalke D
    Chem Sci; 2018 Mar; 9(12):3111-3121. PubMed ID: 29732094
    [TBL] [Abstract][Full Text] [Related]  

  • 6. An atoms-in-molecules characterization of the nature of the OO bond in peroxides and nitroxide dimers.
    McCutcheon JN; Clabo DA
    J Comput Chem; 2023 May; 44(13):1278-1290. PubMed ID: 36732939
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies.
    Cukrowski I; de Lange JH; Mitoraj M
    J Phys Chem A; 2014 Jan; 118(3):623-37. PubMed ID: 24377828
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach.
    Guevara-Vela JM; Chávez-Calvillo R; García-Revilla M; Hernández-Trujillo J; Christiansen O; Francisco E; Martín Pendás A; Rocha-Rinza T
    Chemistry; 2013 Oct; 19(42):14304-15. PubMed ID: 24038387
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Nitrofurantoin-melamine monohydrate (cocrystal hydrate): Probing the role of H-bonding on the structure and properties using quantum chemical calculations and vibrational spectroscopy.
    Khan E; Shukla A; Jhariya AN; Tandon P; Vangala VR
    Spectrochim Acta A Mol Biomol Spectrosc; 2019 Oct; 221():117170. PubMed ID: 31158769
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The localization-delocalization matrix and the electron-density-weighted connectivity matrix of a finite graphene nanoribbon reconstructed from kernel fragments.
    Timm MJ; Matta CF; Massa L; Huang L
    J Phys Chem A; 2014 Nov; 118(47):11304-16. PubMed ID: 25343715
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.
    Farrugia LJ; Senn HM
    J Phys Chem A; 2010 Dec; 114(51):13418-33. PubMed ID: 21182291
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules.
    Ferro-Costas D; Pendás AM; González L; Mosquera RA
    Phys Chem Chem Phys; 2014 May; 16(20):9249-58. PubMed ID: 24709865
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Performance of the density matrix functional theory in the quantum theory of atoms in molecules.
    García-Revilla M; Francisco E; Costales A; Martín Pendás A
    J Phys Chem A; 2012 Feb; 116(4):1237-50. PubMed ID: 21943031
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Natural Bond Critical Point analysis: quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding.
    Weinhold F
    J Comput Chem; 2012 Nov; 33(30):2440-9. PubMed ID: 22837020
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Unification of ground-state aromaticity criteria - structure, electron delocalization, and energy - in light of the quantum chemical topology.
    Badri Z; Foroutan-Nejad C
    Phys Chem Chem Phys; 2016 Apr; 18(17):11693-9. PubMed ID: 26678719
    [TBL] [Abstract][Full Text] [Related]  

  • 16. A fast approximate extension of the interacting quantum atoms energy decomposition to excited states.
    Jara-Cortés J; Matta CF; Hernández-Trujillo J
    J Comput Chem; 2022 Jun; 43(16):1068-1078. PubMed ID: 35470908
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Enhancing effects of electron-withdrawing groups and metallic ions on halogen bonding in the YC6F4X···C2H8N2 (X = Cl, Br, I; Y = F, CN, NO2, LiNC+, NaNC+) complex.
    Han N; Zeng Y; Li X; Zheng S; Meng L
    J Phys Chem A; 2013 Dec; 117(48):12959-68. PubMed ID: 24237250
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Characterization of singlet ground and low-lying electronic excited states of phosphaethyne and isophosphaethyne.
    Ingels JB; Turney JM; Richardson NA; Yamaguchi Y; Schaefer HF
    J Chem Phys; 2006 Sep; 125(10):104306. PubMed ID: 16999525
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density.
    Varadwaj PR; Marques HM
    Phys Chem Chem Phys; 2010 Mar; 12(9):2126-38. PubMed ID: 20165761
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.
    DeYonker NJ; Li S; Yamaguchi Y; Schaefer HF; Crawford TD; King RA; Peterson KA
    J Chem Phys; 2005 Jun; 122(23):234316. PubMed ID: 16008450
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.