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 *

163 related articles for article (PubMed ID: 37939698)

  • 1. Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree-Fock.
    Coe JP
    J Chem Theory Comput; 2023 Nov; 19(22):8053-8065. PubMed ID: 37939698
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Analytic Gradients for Selected Configuration Interaction.
    Coe JP
    J Chem Theory Comput; 2023 Feb; 19(3):874-886. PubMed ID: 36656261
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation-En route to nonadiabatic dynamics.
    Teh HH; Subotnik JE
    J Chem Phys; 2020 Nov; 153(18):184106. PubMed ID: 33187425
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods.
    Russ NJ; Crawford TD; Tschumper GS
    J Chem Phys; 2004 Apr; 120(16):7298-306. PubMed ID: 15267639
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Electron wavepacket dynamics in highly quasi-degenerate coupled electronic states: a theory for chemistry where the notion of adiabatic potential energy surface loses the sense.
    Yonehara T; Takatsuka K
    J Chem Phys; 2012 Dec; 137(22):22A520. PubMed ID: 23249057
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals.
    Kim J; Hong K; Choi S; Hwang SY; Youn Kim W
    Phys Chem Chem Phys; 2015 Dec; 17(47):31434-43. PubMed ID: 25869540
    [TBL] [Abstract][Full Text] [Related]  

  • 7. General technique for analytical derivatives of post-projected Hartree-Fock.
    Tsuchimochi T; Ten-No S
    J Chem Phys; 2017 Feb; 146(7):074104. PubMed ID: 28228026
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Analytic energy gradient of projected Hartree-Fock within projection after variation.
    Uejima M; Ten-No S
    J Chem Phys; 2017 Mar; 146(10):104106. PubMed ID: 28298108
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited
    Shu Y; Kryven J; Sampaio de Oliveira-Filho AG; Zhang L; Song GL; Li SL; Meana-Pañeda R; Fu B; Bowman JM; Truhlar DG
    J Chem Phys; 2019 Sep; 151(10):104311. PubMed ID: 31521070
    [TBL] [Abstract][Full Text] [Related]  

  • 10. The requisite electronic structure theory to describe photoexcited nonadiabatic dynamics: nonadiabatic derivative couplings and diabatic electronic couplings.
    Subotnik JE; Alguire EC; Ou Q; Landry BR; Fatehi S
    Acc Chem Res; 2015 May; 48(5):1340-50. PubMed ID: 25932499
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.
    Peng D; Li S; Peng L; Gu FL; Yang W
    J Chem Theory Comput; 2017 Sep; 13(9):4101-4112. PubMed ID: 28806078
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.
    Fatehi S; Alguire E; Shao Y; Subotnik JE
    J Chem Phys; 2011 Dec; 135(23):234105. PubMed ID: 22191862
    [TBL] [Abstract][Full Text] [Related]  

  • 13. On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals.
    Köppl C; Werner HJ
    J Chem Phys; 2015 Apr; 142(16):164108. PubMed ID: 25933753
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Parity-Time Symmetry in Hartree-Fock Theory.
    Burton HGA; Thom AJW; Loos PF
    J Chem Theory Comput; 2019 Aug; 15(8):4374-4385. PubMed ID: 31260297
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.
    Li SL; Truhlar DG
    J Chem Phys; 2017 Feb; 146(6):064301. PubMed ID: 28201879
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Selection of active spaces for multiconfigurational wavefunctions.
    Keller S; Boguslawski K; Janowski T; Reiher M; Pulay P
    J Chem Phys; 2015 Jun; 142(24):244104. PubMed ID: 26133407
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Approximate singly excited states from a two-component Hartree-Fock reference.
    Goings JJ; Ding F; Davidson ER; Li X
    J Chem Phys; 2015 Oct; 143(14):144106. PubMed ID: 26472362
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Calculating Derivative Couplings between Time-Dependent Hartree-Fock Excited States with Pseudo-Wavefunctions.
    Alguire EC; Ou Q; Subotnik JE
    J Phys Chem B; 2015 Jun; 119(24):7140-9. PubMed ID: 25148602
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: theoretical formulation.
    Sirjoosingh A; Pak MV; Swalina C; Hammes-Schiffer S
    J Chem Phys; 2013 Jul; 139(3):034102. PubMed ID: 23883005
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems.
    Izmaylov AF; Scuseria GE
    J Chem Phys; 2007 Oct; 127(14):144106. PubMed ID: 17935385
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 9.