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 *

466 related articles for article (PubMed ID: 23638637)

  • 21. Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT.
    Yang K; Peverati R; Truhlar DG; Valero R
    J Chem Phys; 2011 Jul; 135(4):044118. PubMed ID: 21806101
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.
    Isegawa M; Peverati R; Truhlar DG
    J Chem Phys; 2012 Dec; 137(24):244104. PubMed ID: 23277925
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
    Song JW; Watson MA; Nakata A; Hirao K
    J Chem Phys; 2008 Nov; 129(18):184113. PubMed ID: 19045392
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Excited states of DNA base pairs using long-range corrected time-dependent density functional theory.
    Jensen L; Govind N
    J Phys Chem A; 2009 Sep; 113(36):9761-5. PubMed ID: 19678692
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.
    van Meer R; Gritsenko OV; Baerends EJ
    J Chem Theory Comput; 2014 Oct; 10(10):4432-41. PubMed ID: 26588140
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.
    Moore B; Charaf-Eddin A; Planchat A; Adamo C; Autschbach J; Jacquemin D
    J Chem Theory Comput; 2014 Oct; 10(10):4599-608. PubMed ID: 26588153
    [TBL] [Abstract][Full Text] [Related]  

  • 27. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
    Ramírez-Solís A; Poteau R; Vela A; Daudey JP
    J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.
    Chiba M; Tsuneda T; Hirao K
    J Chem Phys; 2006 Apr; 124(14):144106. PubMed ID: 16626179
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Time-dependent density functional theory calculations for core-excited states: assessment of standard exchange-correlation functionals and development of a novel hybrid functional.
    Nakata A; Imamura Y; Otsuka T; Nakai H
    J Chem Phys; 2006 Mar; 124(9):94105. PubMed ID: 16526843
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores.
    Shao Y; Mei Y; Sundholm D; Kaila VRI
    J Chem Theory Comput; 2020 Jan; 16(1):587-600. PubMed ID: 31815476
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Can Range-Separated and Hybrid DFT Functionals Predict Low-Lying Excitations? A Tookad Case Study.
    Tian B; Eriksson ES; Eriksson LA
    J Chem Theory Comput; 2010 Jul; 6(7):2086-94. PubMed ID: 26615936
    [TBL] [Abstract][Full Text] [Related]  

  • 32. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.
    Jacquemin D; Perpète EA; Ciofini I; Adamo C; Valero R; Zhao Y; Truhlar DG
    J Chem Theory Comput; 2010 Jul; 6(7):2071-85. PubMed ID: 26615935
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.
    Peverati R; Truhlar DG
    Phys Chem Chem Phys; 2012 Dec; 14(47):16187-91. PubMed ID: 23132141
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Assessment of new DFT methods for predicting vibrational spectra and structure of cisplatin: which density functional should we choose for studying platinum(II) complexes?
    Malik M; Michalska D
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 May; 125():431-9. PubMed ID: 24583852
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.
    Imamura Y; Otsuka T; Nakai H
    J Comput Chem; 2007 Sep; 28(12):2067-74. PubMed ID: 17436256
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals.
    Körzdörfer T; Brédas JL
    Acc Chem Res; 2014 Nov; 47(11):3284-91. PubMed ID: 24784485
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.
    Rivero P; Moreira Ide P; Illas F; Scuseria GE
    J Chem Phys; 2008 Nov; 129(18):184110. PubMed ID: 19045389
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals.
    Otero-de-la-Roza A; Johnson ER
    J Chem Phys; 2013 May; 138(20):204109. PubMed ID: 23742456
    [TBL] [Abstract][Full Text] [Related]  

  • 39. An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).
    Song JW; Tokura S; Sato T; Watson MA; Hirao K
    J Chem Phys; 2007 Oct; 127(15):154109. PubMed ID: 17949134
    [TBL] [Abstract][Full Text] [Related]  

  • 40. TDDFT assessment of functionals for optical 0-0 transitions in small radicals.
    Barnes L; Abdul-Al S; Allouche AR
    J Phys Chem A; 2014 Nov; 118(46):11033-46. PubMed ID: 25350349
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 24.