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 *

220 related articles for article (PubMed ID: 29313679)

  • 1. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems.
    Maganas D; DeBeer S; Neese F
    J Phys Chem A; 2018 Feb; 122(5):1215-1227. PubMed ID: 29313679
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems.
    Kubas A; Verkamp M; Vura-Weis J; Neese F; Maganas D
    J Chem Theory Comput; 2018 Aug; 14(8):4320-4334. PubMed ID: 29949367
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids.
    Maganas D; DeBeer S; Neese F
    Inorg Chem; 2014 Jul; 53(13):6374-85. PubMed ID: 24871209
    [TBL] [Abstract][Full Text] [Related]  

  • 4. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.
    Roemelt M; Maganas D; DeBeer S; Neese F
    J Chem Phys; 2013 May; 138(20):204101. PubMed ID: 23742448
    [TBL] [Abstract][Full Text] [Related]  

  • 5. First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches.
    Maganas D; Roemelt M; Hävecker M; Trunschke A; Knop-Gericke A; Schlögl R; Neese F
    Phys Chem Chem Phys; 2013 May; 15(19):7260-76. PubMed ID: 23575467
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Mechanism of L
    Maganas D; Kowalska JK; Van Stappen C; DeBeer S; Neese F
    J Chem Phys; 2020 Mar; 152(11):114107. PubMed ID: 32199419
    [TBL] [Abstract][Full Text] [Related]  

  • 7. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.
    Maganas D; DeBeer S; Neese F
    Inorg Chem; 2017 Oct; 56(19):11819-11836. PubMed ID: 28920680
    [TBL] [Abstract][Full Text] [Related]  

  • 8. L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz.
    Maganas D; Roemelt M; Weyhermüller T; Blume R; Hävecker M; Knop-Gericke A; DeBeer S; Schlögl R; Neese F
    Phys Chem Chem Phys; 2014 Jan; 16(1):264-76. PubMed ID: 24247594
    [TBL] [Abstract][Full Text] [Related]  

  • 9. An efficient and near linear scaling pair natural orbital based local coupled cluster method.
    Riplinger C; Neese F
    J Chem Phys; 2013 Jan; 138(3):034106. PubMed ID: 23343267
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals.
    Chantzis A; Kowalska JK; Maganas D; DeBeer S; Neese F
    J Chem Theory Comput; 2018 Jul; 14(7):3686-3702. PubMed ID: 29894196
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Scrutinizing metal-ligand covalency and redox non-innocence
    Lukens JT; DiMucci IM; Kurogi T; Mindiola DJ; Lancaster KM
    Chem Sci; 2019 May; 10(19):5044-5055. PubMed ID: 31183055
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory.
    Kozimor SA; Yang P; Batista ER; Boland KS; Burns CJ; Clark DL; Conradson SD; Martin RL; Wilkerson MP; Wolfsberg LE
    J Am Chem Soc; 2009 Sep; 131(34):12125-36. PubMed ID: 19705913
    [TBL] [Abstract][Full Text] [Related]  

  • 13. A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc.
    Carlotto S; Sambi M; Sedona F; Vittadini A; Casarin M
    Nanomaterials (Basel); 2020 Dec; 11(1):. PubMed ID: 33379291
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD).
    Schwilk M; Ma Q; Köppl C; Werner HJ
    J Chem Theory Comput; 2017 Aug; 13(8):3650-3675. PubMed ID: 28661673
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD.
    Ma Q; Werner HJ
    J Chem Theory Comput; 2020 May; 16(5):3135-3151. PubMed ID: 32275428
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function.
    Roemelt M; Neese F
    J Phys Chem A; 2013 Apr; 117(14):3069-83. PubMed ID: 23510206
    [TBL] [Abstract][Full Text] [Related]  

  • 17. High covalence in CuSO4 and the radicalization of sulfate: an X-ray absorption and density functional study.
    Szilagyi RK; Frank P; DeBeer George S; Hedman B; Hodgson KO
    Inorg Chem; 2004 Dec; 43(26):8318-29. PubMed ID: 15606178
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Determining relative f and d orbital contributions to M-Cl covalency in MCl6(2-) (M = Ti, Zr, Hf, U) and UOCl5(-) using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory.
    Minasian SG; Keith JM; Batista ER; Boland KS; Clark DL; Conradson SD; Kozimor SA; Martin RL; Schwarz DE; Shuh DK; Wagner GL; Wilkerson MP; Wolfsberg LE; Yang P
    J Am Chem Soc; 2012 Mar; 134(12):5586-97. PubMed ID: 22404133
    [TBL] [Abstract][Full Text] [Related]  

  • 19. The electronic properties of three popular high spin complexes [TM(acac)
    Carlotto S; Floreano L; Cossaro A; Dominguez M; Rancan M; Sambi M; Casarin M
    Phys Chem Chem Phys; 2017 Sep; 19(36):24840-24854. PubMed ID: 28868556
    [TBL] [Abstract][Full Text] [Related]  

  • 20. A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies.
    Helmich B; Hättig C
    J Chem Phys; 2013 Aug; 139(8):084114. PubMed ID: 24006981
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 11.