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 *

466 related articles for article (PubMed ID: 33687235)

  • 1. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.
    Kühne TD; Iannuzzi M; Del Ben M; Rybkin VV; Seewald P; Stein F; Laino T; Khaliullin RZ; Schütt O; Schiffmann F; Golze D; Wilhelm J; Chulkov S; Bani-Hashemian MH; Weber V; Borštnik U; Taillefumier M; Jakobovits AS; Lazzaro A; Pabst H; Müller T; Schade R; Guidon M; Andermatt S; Holmberg N; Schenter GK; Hehn A; Bussy A; Belleflamme F; Tabacchi G; Glöß A; Lass M; Bethune I; Mundy CJ; Plessl C; Watkins M; VandeVondele J; Krack M; Hutter J
    J Chem Phys; 2020 May; 152(19):194103. PubMed ID: 33687235
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Ab initio molecular dynamics using hybrid density functionals.
    Guidon M; Schiffmann F; Hutter J; VandeVondele J
    J Chem Phys; 2008 Jun; 128(21):214104. PubMed ID: 18537412
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
    Hafner J
    J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.
    Richings GW; Habershon S
    J Chem Theory Comput; 2017 Sep; 13(9):4012-4024. PubMed ID: 28719206
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Sparse tensor based nuclear gradients for periodic Hartree-Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.
    Bussy A; Schütt O; Hutter J
    J Chem Phys; 2023 Apr; 158(16):. PubMed ID: 37102449
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.
    Ahart CS; Rosso KM; Blumberger J
    J Chem Theory Comput; 2022 Jul; 18(7):4438-4446. PubMed ID: 35700315
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Ab-initio simulations of materials using VASP: Density-functional theory and beyond.
    Hafner J
    J Comput Chem; 2008 Oct; 29(13):2044-78. PubMed ID: 18623101
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.
    Vadali RV; Shi Y; Kumar S; Kale LV; Tuckerman ME; Martyna GJ
    J Comput Chem; 2004 Dec; 25(16):2006-22. PubMed ID: 15473008
    [TBL] [Abstract][Full Text] [Related]  

  • 9. PSI3: an open-source Ab Initio electronic structure package.
    Crawford TD; Sherrill CD; Valeev EF; Fermann JT; King RA; Leininger ML; Brown ST; Janssen CL; Seidl ET; Kenny JP; Allen WD
    J Comput Chem; 2007 Jul; 28(9):1610-1616. PubMed ID: 17420978
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets.
    Guidon M; Hutter J; VandeVondele J
    J Chem Theory Comput; 2009 Nov; 5(11):3010-21. PubMed ID: 26609981
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane.
    Luber S; Iannuzzi M; Hutter J
    J Chem Phys; 2014 Sep; 141(9):094503. PubMed ID: 25194377
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles.
    Uras-Aytemiz N; Balcı FM; Devlin JP
    J Chem Phys; 2019 Nov; 151(19):194309. PubMed ID: 31757157
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Graphical user interface for an easy and reliable construction of input files to CP2K.
    Vishart AL; Ree N; Mikkelsen KV
    J Mol Model; 2019 Apr; 25(5):115. PubMed ID: 30969377
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling.
    Behara PK; Dupuis M
    Phys Chem Chem Phys; 2020 May; 22(19):10609-10623. PubMed ID: 31670326
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Efficient Computation of Hartree-Fock Exchange Using Recursive Subspace Bisection.
    Gygi F; Duchemin I
    J Chem Theory Comput; 2013 Jan; 9(1):582-7. PubMed ID: 26589056
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based
    Ko HY; Jia J; Santra B; Wu X; Car R; DiStasio RA
    J Chem Theory Comput; 2020 Jun; 16(6):3757-3785. PubMed ID: 32045232
    [TBL] [Abstract][Full Text] [Related]  

  • 17. HCl solvation at the surface and within methanol clusters/nanoparticles II: Evidence for molecular wires.
    Uras-Aytemiz N; Devlin JP; Sadlej J; Buch V
    J Phys Chem B; 2006 Nov; 110(43):21751-63. PubMed ID: 17064136
    [TBL] [Abstract][Full Text] [Related]  

  • 18. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
    Giannozzi P; Baroni S; Bonini N; Calandra M; Car R; Cavazzoni C; Ceresoli D; Chiarotti GL; Cococcioni M; Dabo I; Dal Corso A; de Gironcoli S; Fabris S; Fratesi G; Gebauer R; Gerstmann U; Gougoussis C; Kokalj A; Lazzeri M; Martin-Samos L; Marzari N; Mauri F; Mazzarello R; Paolini S; Pasquarello A; Paulatto L; Sbraccia C; Scandolo S; Sclauzero G; Seitsonen AP; Smogunov A; Umari P; Wentzcovitch RM
    J Phys Condens Matter; 2009 Sep; 21(39):395502. PubMed ID: 21832390
    [TBL] [Abstract][Full Text] [Related]  

  • 19. A variational formulation of the Harris functional as a correction to approximate Kohn-Sham density functional theory.
    Belleflamme F; Hehn AS; Iannuzzi M; Hutter J
    J Chem Phys; 2023 Feb; 158(5):054111. PubMed ID: 36754794
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations.
    Sieffert N; Bühl M; Gaigeot MP; Morrison CA
    J Chem Theory Comput; 2013 Jan; 9(1):106-18. PubMed ID: 26589014
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 24.