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 *

147 related articles for article (PubMed ID: 16444700)

  • 1. On the suitability of strictly localized orbitals for hybrid QM/MM calculations.
    Fornili A; Moreau Y; Sironi M; Assfeld X
    J Comput Chem; 2006 Mar; 27(4):515-23. PubMed ID: 16444700
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Self-Consistent Strictly Localized Orbitals.
    Loos PF; Assfeld X
    J Chem Theory Comput; 2007 May; 3(3):1047-53. PubMed ID: 26627423
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability.
    Meyer B; Guillot B; Ruiz-Lopez MF; Genoni A
    J Chem Theory Comput; 2016 Mar; 12(3):1052-67. PubMed ID: 26799516
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.
    Monari A; Rivail JL; Assfeld X
    Acc Chem Res; 2013 Feb; 46(2):596-603. PubMed ID: 23249409
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.
    Ferenczy GG
    J Comput Chem; 2013 Apr; 34(10):854-61. PubMed ID: 23281055
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations.
    Lin H; Truhlar DG
    J Phys Chem A; 2005 May; 109(17):3991-4004. PubMed ID: 16833721
    [TBL] [Abstract][Full Text] [Related]  

  • 7. QM/ELMO: A Multi-Purpose Fully Quantum Mechanical Embedding Scheme Based on Extremely Localized Molecular Orbitals.
    Macetti G; Wieduwilt EK; Genoni A
    J Phys Chem A; 2021 Apr; 125(13):2709-2726. PubMed ID: 33666426
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.
    Ferenczy GG
    J Comput Chem; 2013 Apr; 34(10):862-9. PubMed ID: 23288700
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.
    Macetti G; Genoni A
    Molecules; 2022 Dec; 28(1):. PubMed ID: 36615331
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Three-Layer Multiscale Approach Based on Extremely Localized Molecular Orbitals to Investigate Enzyme Reactions.
    Macetti G; Genoni A
    J Phys Chem A; 2021 Jul; 125(27):6013-6027. PubMed ID: 34190569
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.
    Pu J; Gao J; Truhlar DG
    Chemphyschem; 2005 Sep; 6(9):1853-65. PubMed ID: 16086343
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.
    Sodt AJ; Mei Y; König G; Tao P; Steele RP; Brooks BR; Shao Y
    J Phys Chem A; 2015 Mar; 119(9):1511-23. PubMed ID: 25321186
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster.
    Macetti G; Genoni A
    J Chem Theory Comput; 2020 Dec; 16(12):7490-7506. PubMed ID: 33241930
    [TBL] [Abstract][Full Text] [Related]  

  • 14. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.
    Subotnik JE; Sodt A; Head-Gordon M
    J Chem Phys; 2008 Jan; 128(3):034103. PubMed ID: 18205484
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Initial Maximum Overlap Method for Large Systems by the Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Technique.
    Macetti G; Genoni A
    J Chem Theory Comput; 2021 Jul; 17(7):4169-4182. PubMed ID: 34196174
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Conformation effects on the electronic structures of beta-alanine.
    Tian SX
    J Phys Chem A; 2006 Mar; 110(11):3961-6. PubMed ID: 16539418
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Localized orbital theory and ammonia triborane.
    Subotnik JE; Sodt A; Head-Gordon M
    Phys Chem Chem Phys; 2007 Nov; 9(41):5522-30. PubMed ID: 17957308
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Elements of a chemical orbital theory.
    Inagaki S
    Top Curr Chem; 2010; 289():1-22. PubMed ID: 21279570
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals.
    Genoni A; Fornili A; Sironi M
    J Comput Chem; 2005 Jun; 26(8):827-35. PubMed ID: 15812780
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals.
    Zarycz N; Aucar GA
    J Phys Chem A; 2012 Feb; 116(4):1272-82. PubMed ID: 22217318
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.