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 *

184 related articles for article (PubMed ID: 26374020)

  • 41. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT.
    Maintz S; Deringer VL; Tchougréeff AL; Dronskowski R
    J Comput Chem; 2016 Apr; 37(11):1030-5. PubMed ID: 26914535
    [TBL] [Abstract][Full Text] [Related]  

  • 42. DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride.
    Barcza G; Ivády V; Szilvási T; Vörös M; Veis L; Gali Á; Legeza Ö
    J Chem Theory Comput; 2021 Feb; 17(2):1143-1154. PubMed ID: 33435672
    [TBL] [Abstract][Full Text] [Related]  

  • 43. Embedded correlated wavefunction schemes: theory and applications.
    Libisch F; Huang C; Carter EA
    Acc Chem Res; 2014 Sep; 47(9):2768-75. PubMed ID: 24873211
    [TBL] [Abstract][Full Text] [Related]  

  • 44. Structure and magnetism of bulk Fe and Cr: from plane waves to LCAO methods.
    Soulairol R; Fu CC; Barreteau C
    J Phys Condens Matter; 2010 Jul; 22(29):295502. PubMed ID: 21399309
    [TBL] [Abstract][Full Text] [Related]  

  • 45. Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer.
    Lacivita V; Rèrat M; Orlando R; Ferrero M; Dovesi R
    J Chem Phys; 2012 Mar; 136(11):114101. PubMed ID: 22443743
    [TBL] [Abstract][Full Text] [Related]  

  • 46. A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.
    Thorvaldsen AJ; Ruud K; Kristensen K; Jørgensen P; Coriani S
    J Chem Phys; 2008 Dec; 129(21):214108. PubMed ID: 19063545
    [TBL] [Abstract][Full Text] [Related]  

  • 47. LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory.
    Nelson R; Ertural C; George J; Deringer VL; Hautier G; Dronskowski R
    J Comput Chem; 2020 Aug; 41(21):1931-1940. PubMed ID: 32531113
    [TBL] [Abstract][Full Text] [Related]  

  • 48. Explicitly correlated atomic orbital basis second order Møller-Plesset theory.
    Hollman DS; Wilke JJ; Schaefer HF
    J Chem Phys; 2013 Feb; 138(6):064107. PubMed ID: 23425461
    [TBL] [Abstract][Full Text] [Related]  

  • 49. A variational method for density functional theory calculations on metallic systems with thousands of atoms.
    Ruiz-Serrano Á; Skylaris CK
    J Chem Phys; 2013 Aug; 139(5):054107. PubMed ID: 23927243
    [TBL] [Abstract][Full Text] [Related]  

  • 50. A novel Gaussian-Sinc mixed basis set for electronic structure calculations.
    Jerke JL; Lee Y; Tymczak CJ
    J Chem Phys; 2015 Aug; 143(6):064108. PubMed ID: 26277128
    [TBL] [Abstract][Full Text] [Related]  

  • 51. Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory.
    Billeter SR; Egli D
    J Chem Phys; 2006 Dec; 125(22):224103. PubMed ID: 17176130
    [TBL] [Abstract][Full Text] [Related]  

  • 52. Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals.
    Lu WC; Wang CZ; Schmidt MW; Bytautas L; Ho KM; Ruedenberg K
    J Chem Phys; 2004 Feb; 120(6):2629-37. PubMed ID: 15268406
    [TBL] [Abstract][Full Text] [Related]  

  • 53. Calculation of the vibration frequencies of alpha-quartz: the effect of Hamiltonian and basis set.
    Zicovich-Wilson CM; Pascale F; Roetti C; Saunders VR; Orlando R; Dovesi R
    J Comput Chem; 2004 Nov; 25(15):1873-81. PubMed ID: 15376250
    [TBL] [Abstract][Full Text] [Related]  

  • 54. Angular-momentum-dependent orbital-free density functional theory.
    Ke Y; Libisch F; Xia J; Wang LW; Carter EA
    Phys Rev Lett; 2013 Aug; 111(6):066402. PubMed ID: 23971595
    [TBL] [Abstract][Full Text] [Related]  

  • 55. Plane wave packet formulation of atom-plus-diatom quantum reactive scattering.
    Althorpe SC
    J Chem Phys; 2004 Jul; 121(3):1175-86. PubMed ID: 15260658
    [TBL] [Abstract][Full Text] [Related]  

  • 56. Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states.
    Ochi M; Yamamoto Y; Arita R; Tsuneyuki S
    J Chem Phys; 2016 Mar; 144(10):104109. PubMed ID: 26979683
    [TBL] [Abstract][Full Text] [Related]  

  • 57. Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations.
    Di Valentin C; Pacchioni G
    Acc Chem Res; 2014 Nov; 47(11):3233-41. PubMed ID: 24828320
    [TBL] [Abstract][Full Text] [Related]  

  • 58. Improving the orbital-free density functional theory description of covalent materials.
    Zhou B; Ligneres VL; Carter EA
    J Chem Phys; 2005 Jan; 122(4):44103. PubMed ID: 15740231
    [TBL] [Abstract][Full Text] [Related]  

  • 59. Efficient treatment of the Hartree interaction in the relativistic Kohn-Sham problem.
    Matveev AV; Majumder S; Rösch N
    J Chem Phys; 2005 Oct; 123(16):164104. PubMed ID: 16268678
    [TBL] [Abstract][Full Text] [Related]  

  • 60. DFT calculations on the electronic structures of BiOX (X = F, Cl, Br, I) photocatalysts with and without semicore Bi 5d states.
    Huang WL; Zhu Q
    J Comput Chem; 2009 Jan; 30(2):183-90. PubMed ID: 18566979
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 10.