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 *

396 related articles for article (PubMed ID: 24206283)

  • 1. Massively parallel implementations of coupled-cluster methods for electron spin resonance spectra. I. Isotropic hyperfine coupling tensors in large radicals.
    Verma P; Perera A; Morales JA
    J Chem Phys; 2013 Nov; 139(17):174103. PubMed ID: 24206283
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Accurate Prediction of Hyperfine Coupling Tensors for Main Group Elements Using a Unitary Group Based Rigorously Spin-Adapted Coupled-Cluster Theory.
    Datta D; Gauss J
    J Chem Theory Comput; 2019 Mar; 15(3):1572-1592. PubMed ID: 30698956
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
    Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
    J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theory.
    Arbuznikov AV; Vaara J; Kaupp M
    J Chem Phys; 2004 Feb; 120(5):2127-39. PubMed ID: 15268351
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Parallel implementation of electronic structure energy, gradient, and Hessian calculations.
    Lotrich V; Flocke N; Ponton M; Yau AD; Perera A; Deumens E; Bartlett RJ
    J Chem Phys; 2008 May; 128(19):194104. PubMed ID: 18500853
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.
    Shiozaki T; Hirao K; Hirata S
    J Chem Phys; 2007 Jun; 126(24):244106. PubMed ID: 17614536
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
    Teale AM; Lutnæs OB; Helgaker T; Tozer DJ; Gauss J
    J Chem Phys; 2013 Jan; 138(2):024111. PubMed ID: 23320672
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systems.
    Fritscher J; Hrobarik P; Kaupp M
    J Phys Chem B; 2007 May; 111(17):4616-29. PubMed ID: 17408258
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Closed-shell coupled-cluster theory with spin-orbit coupling.
    Wang F; Gauss J; van Wüllen C
    J Chem Phys; 2008 Aug; 129(6):064113. PubMed ID: 18715057
    [TBL] [Abstract][Full Text] [Related]  

  • 10. First-principles calculation of electron spin-rotation tensors.
    Tarczay G; Szalay PG; Gauss J
    J Phys Chem A; 2010 Sep; 114(34):9246-52. PubMed ID: 20684654
    [TBL] [Abstract][Full Text] [Related]  

  • 11. The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals.
    Shen J; Kou Z; Xu E; Li S
    J Chem Phys; 2012 Jan; 136(4):044101. PubMed ID: 22299855
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model.
    Eriksen JJ; Baudin P; Ettenhuber P; Kristensen K; Kjærgaard T; Jørgensen P
    J Chem Theory Comput; 2015 Jul; 11(7):2984-93. PubMed ID: 26575735
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.
    Saitow M; Becker U; Riplinger C; Valeev EF; Neese F
    J Chem Phys; 2017 Apr; 146(16):164105. PubMed ID: 28456208
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory.
    Saitow M; Neese F
    J Chem Phys; 2018 Jul; 149(3):034104. PubMed ID: 30037259
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Analytic energy gradients in closed-shell coupled-cluster theory with spin-orbit coupling.
    Wang F; Gauss J
    J Chem Phys; 2008 Nov; 129(17):174110. PubMed ID: 19045336
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.
    Lutnaes OB; Teale AM; Helgaker T; Tozer DJ; Ruud K; Gauss J
    J Chem Phys; 2009 Oct; 131(14):144104. PubMed ID: 19831430
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Experimental and computational characterization of the 17O quadrupole coupling and magnetic shielding tensors for p-nitrobenzaldehyde and formaldehyde.
    Wu G; Mason P; Mo X; Terskikh V
    J Phys Chem A; 2008 Feb; 112(5):1024-32. PubMed ID: 18193848
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.
    Prochnow E; Auer AA
    J Chem Phys; 2010 Feb; 132(6):064109. PubMed ID: 20151735
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 method.
    Kossmann S; Neese F
    J Phys Chem A; 2010 Nov; 114(43):11768-81. PubMed ID: 20931951
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives.
    Del Bene JE; Alkorta I; Elguero J
    J Chem Theory Comput; 2009 Jan; 5(1):208-16. PubMed ID: 26609834
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 20.