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: 22241553)

  • 21. Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene.
    Miura M; Aoki Y; Champagne B
    J Chem Phys; 2007 Aug; 127(8):084103. PubMed ID: 17764225
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Molecular (hyper)polarizabilities computed by pseudospectral methods.
    Cao Y; Friesner RA
    J Chem Phys; 2005 Mar; 122(10):104102. PubMed ID: 15836304
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
    Fernandes KD; Renison CA; Naidoo KJ
    J Comput Chem; 2015 Jul; 36(18):1399-409. PubMed ID: 25975763
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Hole localization in [AlO4]0 defects in silica materials.
    To J; Sokol AA; French SA; Kaltsoyannis N; Catlow CR
    J Chem Phys; 2005 Apr; 122(14):144704. PubMed ID: 15847550
    [TBL] [Abstract][Full Text] [Related]  

  • 25. A density functional study on dielectric properties of acrylic acid grafted polypropylene.
    Ruuska H; Arola E; Kortelainen T; Rantala TT; Kannus K; Valkealahti S
    J Chem Phys; 2011 Apr; 134(13):134904. PubMed ID: 21476771
    [TBL] [Abstract][Full Text] [Related]  

  • 26. A New Kid on the Block: Application of Julia to Hartree-Fock Calculations.
    Poole D; Galvez Vallejo JL; Gordon MS
    J Chem Theory Comput; 2020 Aug; 16(8):5006-5013. PubMed ID: 32635730
    [TBL] [Abstract][Full Text] [Related]  

  • 27. The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry.
    Wang F; Ziegler T; van Lenthe E; van Gisbergen S; Baerends EJ
    J Chem Phys; 2005 May; 122(20):204103. PubMed ID: 15945709
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.
    Huix-Rotllant M; Natarajan B; Ipatov A; Wawire CM; Deutsch T; Casida ME
    Phys Chem Chem Phys; 2010 Oct; 12(39):12811-25. PubMed ID: 20820556
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations.
    Mosey NJ; Liao P; Carter EA
    J Chem Phys; 2008 Jul; 129(1):014103. PubMed ID: 18624466
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search.
    Liang W; Isborn CM; Li X
    J Chem Phys; 2009 Nov; 131(20):204101. PubMed ID: 19947669
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Hole localization in Al doped silica: A DFT + U description.
    Nolan M; Watson GW
    J Chem Phys; 2006 Oct; 125(14):144701. PubMed ID: 17042625
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Recent developments in the general atomic and molecular electronic structure system.
    Barca GMJ; Bertoni C; Carrington L; Datta D; De Silva N; Deustua JE; Fedorov DG; Gour JR; Gunina AO; Guidez E; Harville T; Irle S; Ivanic J; Kowalski K; Leang SS; Li H; Li W; Lutz JJ; Magoulas I; Mato J; Mironov V; Nakata H; Pham BQ; Piecuch P; Poole D; Pruitt SR; Rendell AP; Roskop LB; Ruedenberg K; Sattasathuchana T; Schmidt MW; Shen J; Slipchenko L; Sosonkina M; Sundriyal V; Tiwari A; Galvez Vallejo JL; Westheimer B; Włoch M; Xu P; Zahariev F; Gordon MS
    J Chem Phys; 2020 Apr; 152(15):154102. PubMed ID: 32321259
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2.
    Nguyen TS; Parkhill J
    J Chem Theory Comput; 2015 Jul; 11(7):2918-24. PubMed ID: 26575729
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Accurate calculation and modeling of the adiabatic connection in density functional theory.
    Teale AM; Coriani S; Helgaker T
    J Chem Phys; 2010 Apr; 132(16):164115. PubMed ID: 20441266
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Alternative approach to calculate two-center overlap matrix through deformed exponential function.
    Rangel FC; Mamiya AA; de Oliveira HC; Vieira FM; Mundim KC
    J Phys Chem A; 2013 Aug; 117(30):6622-8. PubMed ID: 23815463
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock.
    Caricato M; Vreven T; Trucks GW; Frisch MJ; Wiberg KB
    J Chem Phys; 2009 Oct; 131(13):134105. PubMed ID: 19814541
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Static dipole polarizability and binding energy of sodium clusters Nan (n=1-10): A critical assessment of all-electron based post Hartree-Fock and density functional methods.
    Chandrakumar KR; Ghanty TK; Ghosh SK
    J Chem Phys; 2004 Apr; 120(14):6487-94. PubMed ID: 15267538
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Structural and electronic properties of gold microclusters: assessment of the localized Hartree-Fock method.
    Fabiano E; Piacenza M; Della Sala F
    Phys Chem Chem Phys; 2009 Oct; 11(40):9160-9. PubMed ID: 19812836
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Short-time Fourier transform analysis of real-time time-dependent Hartree-Fock and time-dependent density functional theory calculations with Gaussian basis functions.
    Akama T; Nakai H
    J Chem Phys; 2010 Feb; 132(5):054104. PubMed ID: 20136302
    [TBL] [Abstract][Full Text] [Related]  

  • 40. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems.
    Xu X; Goddard WA
    J Chem Phys; 2004 Sep; 121(9):4068-82. PubMed ID: 15332952
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.