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 *

258 related articles for article (PubMed ID: 32882060)

  • 1. Assessing the validity of DLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions.
    Paiva P; Ramos MJ; Fernandes PA
    J Comput Chem; 2020 Nov; 41(29):2459-2468. PubMed ID: 32882060
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
    Liakos DG; Neese F
    J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
    Chen JL; Sun T; Wang YB; Wang W
    J Comput Chem; 2020 May; 41(13):1252-1260. PubMed ID: 32045021
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer
    Santra G; Martin JML
    J Phys Chem A; 2022 Dec; 126(50):9375-9391. PubMed ID: 36508714
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters.
    Schmitz G; Elm J
    ACS Omega; 2020 Apr; 5(13):7601-7612. PubMed ID: 32280904
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory.
    Bistoni G; Polyak I; Sparta M; Thiel W; Neese F
    J Chem Theory Comput; 2018 Jul; 14(7):3524-3531. PubMed ID: 29883118
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].
    Guo Y; Riplinger C; Becker U; Liakos DG; Minenkov Y; Cavallo L; Neese F
    J Chem Phys; 2018 Jan; 148(1):011101. PubMed ID: 29306283
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T
    Guo Y; Riplinger C; Liakos DG; Becker U; Saitow M; Neese F
    J Chem Phys; 2020 Jan; 152(2):024116. PubMed ID: 31941297
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
    Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
    J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch.
    Koerstz M; Elm J; Mikkelsen KV
    J Phys Chem A; 2017 Apr; 121(16):3148-3154. PubMed ID: 28350172
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Accuracy of DLPNO-CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes.
    Minenkov Y; Chermak E; Cavallo L
    J Chem Theory Comput; 2015 Oct; 11(10):4664-76. PubMed ID: 26574257
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems.
    Liakos DG; Guo Y; Neese F
    J Phys Chem A; 2020 Jan; 124(1):90-100. PubMed ID: 31841627
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.
    Garcia-Ratés M; Becker U; Neese F
    J Comput Chem; 2021 Oct; 42(27):1959-1973. PubMed ID: 34347890
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids.
    Seeger ZL; Izgorodina EI
    J Comput Chem; 2022 Jan; 43(2):106-120. PubMed ID: 34687062
    [TBL] [Abstract][Full Text] [Related]  

  • 15. MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations.
    Pogrebetsky J; Siklitskaya A; Kubas A
    J Chem Theory Comput; 2023 Jul; 19(13):4023-4032. PubMed ID: 37338422
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory.
    Stylianakis I; Zervos N; Lii JH; Pantazis DA; Kolocouris A
    J Comput Aided Mol Des; 2023 Dec; 37(12):607-656. PubMed ID: 37597063
    [TBL] [Abstract][Full Text] [Related]  

  • 17. DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO-CCSD(T) Benchmark Calculations.
    Blaško M; Pašteka LF; Urban M
    J Phys Chem A; 2021 Sep; 125(34):7382-7395. PubMed ID: 34428051
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method.
    Chan B; Karton A
    J Comput Chem; 2022 Aug; 43(21):1394-1402. PubMed ID: 35709311
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo.
    Rudshteyn B; Coskun D; Weber JL; Arthur EJ; Zhang S; Reichman DR; Friesner RA; Shee J
    J Chem Theory Comput; 2020 May; 16(5):3041-3054. PubMed ID: 32293882
    [TBL] [Abstract][Full Text] [Related]  

  • 20. 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]  

    [Next]    [New Search]
    of 13.