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 *

361 related articles for article (PubMed ID: 16784263)

  • 21. Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.
    van Wüllen C; Langermann N
    J Chem Phys; 2007 Mar; 126(11):114106. PubMed ID: 17381195
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Modeling bulk and surface Pt using the "Gaussian and plane wave" density functional theory formalism: validation and comparison to k-point plane wave calculations.
    Santarossa G; Vargas A; Iannuzzi M; Pignedoli CA; Passerone D; Baiker A
    J Chem Phys; 2008 Dec; 129(23):234703. PubMed ID: 19102548
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Double-hybrid density functional theory for excited electronic states of molecules.
    Grimme S; Neese F
    J Chem Phys; 2007 Oct; 127(15):154116. PubMed ID: 17949141
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients.
    Łazarski R; Burow AM; Grajciar L; Sierka M
    J Comput Chem; 2016 Oct; 37(28):2518-26. PubMed ID: 27555218
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Exact-exchange density functional theory for hyperpolarizabilities.
    Bokhan D; Bartlett RJ
    J Chem Phys; 2007 Nov; 127(17):174102. PubMed ID: 17994802
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Density-cumulant functional theory.
    Kutzelnigg W
    J Chem Phys; 2006 Nov; 125(17):171101. PubMed ID: 17100419
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory.
    Nemykin VN; Hadt RG
    Inorg Chem; 2006 Oct; 45(20):8297-307. PubMed ID: 16999430
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Periodic density functional theory and local-MP2 study of the librational modes of Ice XI.
    Erba A; Casassa S; Dovesi R; Maschio L; Pisani C
    J Chem Phys; 2009 Feb; 130(7):074505. PubMed ID: 19239300
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory.
    Liu W; Peng D
    J Chem Phys; 2006 Jul; 125(4):44102. PubMed ID: 16942129
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Quantum mechanical/molecular mechanical/continuum style solvation model: linear response theory, variational treatment, and nuclear gradients.
    Li H
    J Chem Phys; 2009 Nov; 131(18):184103. PubMed ID: 19916594
    [TBL] [Abstract][Full Text] [Related]  

  • 31. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals.
    Henderson TM; Izmaylov AF; Scuseria GE; Savin A
    J Chem Phys; 2007 Dec; 127(22):221103. PubMed ID: 18081380
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling.
    Kjaergaard T; Jørgensen P; Olsen J; Coriani S; Helgaker T
    J Chem Phys; 2008 Aug; 129(5):054106. PubMed ID: 18698887
    [TBL] [Abstract][Full Text] [Related]  

  • 33. 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]  

  • 34. Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).
    Thorvaldsen AJ; Ferrighi L; Ruud K; Agren H; Coriani S; Jørgensen P
    Phys Chem Chem Phys; 2009 Apr; 11(13):2293-304. PubMed ID: 19305904
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method.
    Maschio L; Kirtman B; Orlando R; Rèrat M
    J Chem Phys; 2012 Nov; 137(20):204113. PubMed ID: 23205987
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.
    Neese F
    J Chem Phys; 2007 Oct; 127(16):164112. PubMed ID: 17979324
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Implementation of a density functional theory-based method for the calculation of the hyperfine A-tensor in periodic systems with the use of numerical and Slater type atomic orbitals: application to paramagnetic defects.
    Kadantsev ES; Ziegler T
    J Phys Chem A; 2008 May; 112(19):4521-6. PubMed ID: 18412322
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas.
    Su P; Li H
    J Chem Phys; 2009 Feb; 130(7):074109. PubMed ID: 19239286
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.
    Izmaylov AF; Scuseria GE; Frisch MJ
    J Chem Phys; 2006 Sep; 125(10):104103. PubMed ID: 16999511
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Dispersion interactions in density-functional theory: an adiabatic-connection analysis.
    Strømsheim MD; Kumar N; Coriani S; Sagvolden E; Teale AM; Helgaker T
    J Chem Phys; 2011 Nov; 135(19):194109. PubMed ID: 22112068
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 19.