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.
23. First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance. Send R; Furche F J Chem Phys; 2010 Jan; 132(4):044107. PubMed ID: 20113019 [TBL] [Abstract][Full Text] [Related]
24. Block-adaptive quantum mechanics: an adaptive divide-and-conquer approach to interactive quantum chemistry. Bosson M; Grudinin S; Redon S J Comput Chem; 2013 Mar; 34(6):492-504. PubMed ID: 23108532 [TBL] [Abstract][Full Text] [Related]
25. Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations. Schwörer M; Breitenfeld B; Tröster P; Bauer S; Lorenzen K; Tavan P; Mathias G J Chem Phys; 2013 Jun; 138(24):244103. PubMed ID: 23822223 [TBL] [Abstract][Full Text] [Related]
26. Electronic and optical properties of dye-sensitized TiO₂ interfaces. Pastore M; Selloni A; Fantacci S; De Angelis F Top Curr Chem; 2014; 347():1-45. PubMed ID: 24488437 [TBL] [Abstract][Full Text] [Related]
27. A divide and conquer real space finite-element Hartree-Fock method. Alizadegan R; Hsia KJ; Martinez TJ J Chem Phys; 2010 Jan; 132(3):034101. PubMed ID: 20095722 [TBL] [Abstract][Full Text] [Related]
28. Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations. Nishimura Y; Nakai H J Comput Chem; 2019 Jun; 40(15):1538-1549. PubMed ID: 30828839 [TBL] [Abstract][Full Text] [Related]
29. The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations. Fang C; Li WF; Koster RS; Klimeš J; van Blaaderen A; van Huis MA Phys Chem Chem Phys; 2015 Jan; 17(1):365-75. PubMed ID: 25388568 [TBL] [Abstract][Full Text] [Related]
30. QM/MM excited state molecular dynamics and fluorescence spectroscopy of BODIPY. Briggs EA; Besley NA; Robinson D J Phys Chem A; 2013 Mar; 117(12):2644-50. PubMed ID: 23461546 [TBL] [Abstract][Full Text] [Related]
36. Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution. Reimers JR; Cai ZL Phys Chem Chem Phys; 2012 Jul; 14(25):8791-802. PubMed ID: 22532059 [TBL] [Abstract][Full Text] [Related]
37. Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein. Yoshikawa T; Kobayashi M; Fujii A; Nakai H J Phys Chem B; 2013 May; 117(18):5565-73. PubMed ID: 23627739 [TBL] [Abstract][Full Text] [Related]
39. Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding. Uratani H; Yoshikawa T; Nakai H J Chem Theory Comput; 2021 Mar; 17(3):1290-1300. PubMed ID: 33577323 [TBL] [Abstract][Full Text] [Related]
40. DGDFT: A massively parallel method for large scale density functional theory calculations. Hu W; Lin L; Yang C J Chem Phys; 2015 Sep; 143(12):124110. PubMed ID: 26428999 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]