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 *

167 related articles for article (PubMed ID: 32394106)

  • 21. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T; Sauer SP
    Magn Reson Chem; 2011 May; 49(5):231-6. PubMed ID: 21387405
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Hindered rotor benchmarks for the transition states of free radical additions to unsaturated hydrocarbons.
    Sun Y; Somers KP; Wang QD; Farrell C; Curran HJ
    Phys Chem Chem Phys; 2020 Dec; 22(46):27241-27254. PubMed ID: 33226373
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Benchmark
    Nacsa AB; Czakó G
    Phys Chem Chem Phys; 2021 Apr; 23(16):9663-9671. PubMed ID: 33908507
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
    Řezáč J; Bím D; Gutten O; Rulíšek L
    J Chem Theory Comput; 2018 Mar; 14(3):1254-1266. PubMed ID: 29461829
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
    Nagy PI; Erhardt PW
    J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
    [TBL] [Abstract][Full Text] [Related]  

  • 26. 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]  

  • 27. Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory.
    Warden CE; Smith DGA; Burns LA; Bozkaya U; Sherrill CD
    J Chem Phys; 2020 Mar; 152(12):124109. PubMed ID: 32241148
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.
    Maranzana A; Giordana A; Indarto A; Tonachini G; Barone V; Causà M; Pavone M
    J Chem Phys; 2013 Dec; 139(24):244306. PubMed ID: 24387369
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
    Dutta NN; Patkowski K
    J Chem Theory Comput; 2018 Jun; 14(6):3053-3070. PubMed ID: 29772176
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H
    Beckett D; El-Baba TJ; Clemmer DE; Raghavachari K
    J Chem Theory Comput; 2018 Oct; 14(10):5406-5418. PubMed ID: 30192543
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Benchmarking quantum chemical methods for the calculation of molecular dipole moments and polarizabilities.
    Hickey AL; Rowley CN
    J Phys Chem A; 2014 May; 118(20):3678-87. PubMed ID: 24796376
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Extension of the "Cheap" Composite Approach to Noncovalent Interactions: The jun-ChS Scheme.
    Alessandrini S; Barone V; Puzzarini C
    J Chem Theory Comput; 2020 Feb; 16(2):988-1006. PubMed ID: 31860293
    [TBL] [Abstract][Full Text] [Related]  

  • 33. A Benchmark Ab Initio and DFT Study of the Structure and Binding of Methane in the σ-Alkane Complex CpRe(CO)2(CH4).
    Chan B; Ball GE
    J Chem Theory Comput; 2013 May; 9(5):2199-208. PubMed ID: 26583714
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers.
    Larijani HT; Jahanshahi M; Ganji MD; Kiani MH
    Phys Chem Chem Phys; 2017 Jan; 19(3):1896-1908. PubMed ID: 28004048
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
    Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
    J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
    [TBL] [Abstract][Full Text] [Related]  

  • 36. On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.
    Riley KE; Pitoňák M; Černý J; Hobza P
    J Chem Theory Comput; 2010 Jan; 6(1):66-80. PubMed ID: 26614320
    [TBL] [Abstract][Full Text] [Related]  

  • 37. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
    Jurecka P; Hobza P
    J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
    [TBL] [Abstract][Full Text] [Related]  

  • 38. The amino group in adenine: MP2 and CCSD(T) complete basis set limit calculations of the planarization barrier and DFT/B3LYP study of the anharmonic frequencies of adenine.
    Zierkiewicz W; Komorowski L; Michalska D; Cerny J; Hobza P
    J Phys Chem B; 2008 Dec; 112(51):16734-40. PubMed ID: 19367910
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.
    Schwabe T; Grimme S
    Acc Chem Res; 2008 Apr; 41(4):569-79. PubMed ID: 18324790
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Basis set dependence of higher-order correlation effects in π-type interactions.
    Carrell EJ; Thorne CM; Tschumper GS
    J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 9.