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 *

135 related articles for article (PubMed ID: 30620592)

  • 21. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.
    Herbert JM; Zhang X; Morrison AF; Liu J
    Acc Chem Res; 2016 May; 49(5):931-41. PubMed ID: 27100899
    [TBL] [Abstract][Full Text] [Related]  

  • 22. Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory.
    Minezawa N; Nakajima T
    J Chem Phys; 2020 Jan; 152(2):024119. PubMed ID: 31941312
    [TBL] [Abstract][Full Text] [Related]  

  • 23. Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2.
    Winslow M; Cross WB; Robinson D
    J Chem Theory Comput; 2020 May; 16(5):3253-3263. PubMed ID: 32302484
    [TBL] [Abstract][Full Text] [Related]  

  • 24. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.
    Zhang X; Herbert JM
    J Chem Phys; 2015 Dec; 143(23):234107. PubMed ID: 26696046
    [TBL] [Abstract][Full Text] [Related]  

  • 25. Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2.
    Nguyen TS; Parkhill J
    J Chem Theory Comput; 2015 Jul; 11(7):2918-24. PubMed ID: 26575729
    [TBL] [Abstract][Full Text] [Related]  

  • 26. Natural Orbital Branching Scheme for Time-Dependent Density Functional Theory Nonadiabatic Simulations.
    Wang LW
    J Phys Chem A; 2020 Oct; 124(43):9075-9087. PubMed ID: 33080136
    [TBL] [Abstract][Full Text] [Related]  

  • 27. General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.
    Bernard YA; Shao Y; Krylov AI
    J Chem Phys; 2012 May; 136(20):204103. PubMed ID: 22667536
    [TBL] [Abstract][Full Text] [Related]  

  • 28. Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping.
    Fischer SA; Habenicht BF; Madrid AB; Duncan WR; Prezhdo OV
    J Chem Phys; 2011 Jan; 134(2):024102. PubMed ID: 21241075
    [TBL] [Abstract][Full Text] [Related]  

  • 29. Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization.
    Yue L; Liu Y; Zhu C
    Phys Chem Chem Phys; 2018 Oct; 20(37):24123-24139. PubMed ID: 30206584
    [TBL] [Abstract][Full Text] [Related]  

  • 30. Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.
    Li SL; Marenich AV; Xu X; Truhlar DG
    J Phys Chem Lett; 2014 Jan; 5(2):322-8. PubMed ID: 26270707
    [TBL] [Abstract][Full Text] [Related]  

  • 31. Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition.
    Hu W; Liu J; Li Y; Ding Z; Yang C; Yang J
    J Chem Theory Comput; 2020 Feb; 16(2):964-973. PubMed ID: 31899646
    [TBL] [Abstract][Full Text] [Related]  

  • 32. Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.
    Curchod BF; Rothlisberger U; Tavernelli I
    Chemphyschem; 2013 May; 14(7):1314-40. PubMed ID: 23625831
    [TBL] [Abstract][Full Text] [Related]  

  • 33. Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation.
    Franco de Carvalho F; Curchod BF; Penfold TJ; Tavernelli I
    J Chem Phys; 2014 Apr; 140(14):144103. PubMed ID: 24735284
    [TBL] [Abstract][Full Text] [Related]  

  • 34. Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer.
    Chalabala J; Uhlig F; Slavíček P
    J Phys Chem A; 2018 Mar; 122(12):3227-3237. PubMed ID: 29513531
    [TBL] [Abstract][Full Text] [Related]  

  • 35. Nonadiabatic molecular dynamics simulations: synergies between theory and experiments.
    Tavernelli I
    Acc Chem Res; 2015 Mar; 48(3):792-800. PubMed ID: 25647401
    [TBL] [Abstract][Full Text] [Related]  

  • 36. Performance of Tamm-Dancoff approximation on nonadiabatic couplings by time-dependent density functional theory.
    Hu C; Sugino O; Watanabe K
    J Chem Phys; 2014 Feb; 140(5):054106. PubMed ID: 24511921
    [TBL] [Abstract][Full Text] [Related]  

  • 37. Effects of molecular symmetry on quantum reaction dynamics: novel aspects of photoinduced nonadiabatic dynamics.
    Al-Jabour S; Leibscher M
    J Phys Chem A; 2015 Jan; 119(2):271-80. PubMed ID: 25514041
    [TBL] [Abstract][Full Text] [Related]  

  • 38. Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system.
    Ullrich CA
    J Chem Phys; 2006 Dec; 125(23):234108. PubMed ID: 17190548
    [TBL] [Abstract][Full Text] [Related]  

  • 39. Mean-field dynamics with stochastic decoherence (MF-SD): a new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence.
    Bedard-Hearn MJ; Larsen RE; Schwartz BJ
    J Chem Phys; 2005 Dec; 123(23):234106. PubMed ID: 16392913
    [TBL] [Abstract][Full Text] [Related]  

  • 40. Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations.
    Curchod BF; Tavernelli I; Rothlisberger U
    Phys Chem Chem Phys; 2011 Feb; 13(8):3231-6. PubMed ID: 21264437
    [TBL] [Abstract][Full Text] [Related]  

    [Previous]   [Next]    [New Search]
    of 7.