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 *

276 related articles for article (PubMed ID: 17407092)

  • 1. Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights.
    Bachler V
    J Comput Chem; 2007 Sep; 28(12):2013-9. PubMed ID: 17407092
    [TBL] [Abstract][Full Text] [Related]  

  • 2. A simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function.
    Bachler V
    J Comput Chem; 2004 Feb; 25(3):343-67. PubMed ID: 14696070
    [TBL] [Abstract][Full Text] [Related]  

  • 3. An efficient generalized polyelectron population analysis in orbital spaces: the hole-expansion methodology.
    Karafiloglou P
    J Chem Phys; 2009 Apr; 130(16):164103. PubMed ID: 19405557
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Extracting covalent and ionic structures from usual delocalized wave functions: the electron-expansion methodology.
    Papanikolaou P; Karafiloglou P
    J Phys Chem A; 2008 Sep; 112(37):8839-48. PubMed ID: 18729341
    [TBL] [Abstract][Full Text] [Related]  

  • 5. The behavior of transition metal nitrido bonds towards protonation rationalized by means of localized bonding schemes and their weights.
    Bachler V
    J Comput Chem; 2005 Apr; 26(6):532-51. PubMed ID: 15726568
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Localization of molecular orbitals on fragments.
    Sax AF
    J Comput Chem; 2012 Jun; 33(17):1495-510. PubMed ID: 22522607
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzene.
    Angeli C; Malrieu JP
    J Phys Chem A; 2008 Nov; 112(45):11481-6. PubMed ID: 18925730
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Quantum Monte Carlo with Jastrow-valence-bond wave functions.
    Braïda B; Toulouse J; Caffarel M; Umrigar CJ
    J Chem Phys; 2011 Feb; 134(8):084108. PubMed ID: 21361528
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Active-space two-electron reduced-density-matrix method: complete active-space calculations without diagonalization of the N-electron Hamiltonian.
    Gidofalvi G; Mazziotti DA
    J Chem Phys; 2008 Oct; 129(13):134108. PubMed ID: 19045079
    [TBL] [Abstract][Full Text] [Related]  

  • 10. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions.
    West AC; Schmidt MW; Gordon MS; Ruedenberg K
    J Chem Phys; 2013 Dec; 139(23):234107. PubMed ID: 24359352
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. A valence bond study of the low-lying states of the NF molecule.
    Su P; Wu W; Shaik S; Hiberty PC
    Chemphyschem; 2008 Jul; 9(10):1442-52. PubMed ID: 18509836
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Resonance and aromaticity: an ab initio valence bond approach.
    Rashid Z; van Lenthe JH; Havenith RW
    J Phys Chem A; 2012 May; 116(19):4778-88. PubMed ID: 22559175
    [TBL] [Abstract][Full Text] [Related]  

  • 14. An efficient algorithm for complete active space valence bond self-consistent field calculation.
    Song J; Chen Z; Shaik S; Wu W
    J Comput Chem; 2013 Jan; 34(1):38-48. PubMed ID: 22961819
    [TBL] [Abstract][Full Text] [Related]  

  • 15. A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acrolein.
    Bouabça T; Ben Amor N; Maynau D; Caffarel M
    J Chem Phys; 2009 Mar; 130(11):114107. PubMed ID: 19317531
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10.
    Lu WC; Wang CZ; Schmidt MW; Bytautas L; Ho KM; Ruedenberg K
    J Chem Phys; 2004 Feb; 120(6):2638-51. PubMed ID: 15268407
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Modern valence-bond-like representations of selected D6h "aromatic" rings.
    Hill JG; Cooper DL; Karadakov PB
    J Phys Chem A; 2006 Jun; 110(25):7913-7. PubMed ID: 16789780
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments.
    Bessac F; Hoyau S; Maynau D
    J Chem Phys; 2005 Sep; 123(10):104105. PubMed ID: 16178587
    [TBL] [Abstract][Full Text] [Related]  

  • 19. XMVB: a program for ab initio nonorthogonal valence bond computations.
    Song L; Mo Y; Zhang Q; Wu W
    J Comput Chem; 2005 Apr; 26(5):514-21. PubMed ID: 15704237
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A valence bond study of three-center four-electron pi bonding: electronegativity vs electroneutrality.
    DeBlase A; Licata M; Galbraith JM
    J Phys Chem A; 2008 Dec; 112(50):12806-11. PubMed ID: 18505249
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 14.