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 *

172 related articles for article (PubMed ID: 31347849)

  • 1. Diagonal Born-Oppenheimer Corrections within the Nuclear-Electronic Orbital Framework.
    Schneider PE; Pavošević F; Hammes-Schiffer S
    J Phys Chem Lett; 2019 Aug; 10(16):4639-4643. PubMed ID: 31347849
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory.
    Tao Z; Yu Q; Roy S; Hammes-Schiffer S
    Acc Chem Res; 2021 Nov; 54(22):4131-4141. PubMed ID: 34726895
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.
    Yang Y; Schneider PE; Culpitt T; Pavošević F; Hammes-Schiffer S
    J Phys Chem Lett; 2019 Mar; 10(6):1167-1172. PubMed ID: 30776246
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.
    Culpitt T; Yang Y; Schneider PE; Pavošević F; Hammes-Schiffer S
    J Chem Theory Comput; 2019 Dec; 15(12):6840-6849. PubMed ID: 31618582
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method.
    Pavošević F; Culpitt T; Hammes-Schiffer S
    Chem Rev; 2020 May; 120(9):4222-4253. PubMed ID: 32283015
    [TBL] [Abstract][Full Text] [Related]  

  • 6. On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods.
    Gherib R; Ye L; Ryabinkin IG; Izmaylov AF
    J Chem Phys; 2016 Apr; 144(15):154103. PubMed ID: 27389205
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies.
    Tao Z; Roy S; Schneider PE; Pavošević F; Hammes-Schiffer S
    J Chem Theory Comput; 2021 Aug; 17(8):5110-5122. PubMed ID: 34260237
    [TBL] [Abstract][Full Text] [Related]  

  • 8. On the validity of the Born-Oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations.
    Hirata S; Miller EB; Ohnishi YY; Yagi K
    J Phys Chem A; 2009 Nov; 113(45):12461-9. PubMed ID: 19534498
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework.
    Pavošević F; Culpitt T; Hammes-Schiffer S
    J Chem Theory Comput; 2019 Jan; 15(1):338-347. PubMed ID: 30525610
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Adiabatic Jacobi corrections on the vibrational energy levels of H2(+) isotopologues.
    Fábri C; Czakó G; Tasi G; Császár AG
    J Chem Phys; 2009 Apr; 130(13):134314. PubMed ID: 19355739
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Nuclear-electronic orbital methods: Foundations and prospects.
    Hammes-Schiffer S
    J Chem Phys; 2021 Jul; 155(3):030901. PubMed ID: 34293877
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics beyond the Born-Oppenheimer Approximation.
    Zhao L; Tao Z; Pavošević F; Wildman A; Hammes-Schiffer S; Li X
    J Phys Chem Lett; 2020 May; 11(10):4052-4058. PubMed ID: 32251589
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Nuclear-electronic orbital Ehrenfest dynamics.
    Zhao L; Wildman A; Tao Z; Schneider P; Hammes-Schiffer S; Li X
    J Chem Phys; 2020 Dec; 153(22):224111. PubMed ID: 33317298
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Development of nuclear basis sets for multicomponent quantum chemistry methods.
    Yu Q; Pavošević F; Hammes-Schiffer S
    J Chem Phys; 2020 Jun; 152(24):244123. PubMed ID: 32610964
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.
    Brorsen KR; Yang Y; Hammes-Schiffer S
    J Phys Chem Lett; 2017 Aug; 8(15):3488-3493. PubMed ID: 28686449
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics.
    Li TE; Hammes-Schiffer S
    J Chem Phys; 2023 Mar; 158(11):114118. PubMed ID: 36948810
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian.
    Schneider PE; Tao Z; Pavošević F; Epifanovsky E; Feng X; Hammes-Schiffer S
    J Chem Phys; 2021 Feb; 154(5):054108. PubMed ID: 33557565
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Impact of nuclear quantum effects on the molecular structure of bihalides and the hydrogen fluoride dimer.
    Swalina C; Hammes-Schiffer S
    J Phys Chem A; 2005 Nov; 109(45):10410-7. PubMed ID: 16833338
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects.
    Xu X; Yang Y
    J Chem Phys; 2020 Feb; 152(8):084107. PubMed ID: 32113355
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Enhancing the applicability of multicomponent time-dependent density functional theory.
    Culpitt T; Yang Y; Pavošević F; Tao Z; Hammes-Schiffer S
    J Chem Phys; 2019 May; 150(20):201101. PubMed ID: 31153172
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.