137 related articles for article (PubMed ID: 28112934)
1. Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.
Sakti AW; Nishimura Y; Nakai H
J Phys Chem B; 2017 Feb; 121(6):1362-1371. PubMed ID: 28112934
[TBL] [Abstract][Full Text] [Related]
2. Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System.
Nakai H; Sakti AW; Nishimura Y
J Phys Chem B; 2016 Jan; 120(1):217-21. PubMed ID: 26694784
[TBL] [Abstract][Full Text] [Related]
3. Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery.
Chou CP; Sakti AW; Nishimura Y; Nakai H
Chem Rec; 2019 Apr; 19(4):746-757. PubMed ID: 30462370
[TBL] [Abstract][Full Text] [Related]
4. Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.
Nishizawa H; Nishimura Y; Kobayashi M; Irle S; Nakai H
J Comput Chem; 2016 Aug; 37(21):1983-92. PubMed ID: 27317328
[TBL] [Abstract][Full Text] [Related]
5. Application of the SCC-DFTB method to hydroxide water clusters and aqueous hydroxide solutions.
Choi TH; Liang R; Maupin CM; Voth GA
J Phys Chem B; 2013 May; 117(17):5165-79. PubMed ID: 23566052
[TBL] [Abstract][Full Text] [Related]
6. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.
Maupin CM; Aradi B; Voth GA
J Phys Chem B; 2010 May; 114(20):6922-31. PubMed ID: 20426461
[TBL] [Abstract][Full Text] [Related]
7. 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]
8. Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations.
Nishimura Y; Nakai H
J Comput Chem; 2020 Jul; 41(19):1759-1772. PubMed ID: 32358918
[TBL] [Abstract][Full Text] [Related]
9. Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.
Nishimoto Y; Nakata H; Fedorov DG; Irle S
J Phys Chem Lett; 2015 Dec; 6(24):5034-9. PubMed ID: 26623658
[TBL] [Abstract][Full Text] [Related]
10. Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice I
Sakti AW; Nishimura Y; Chou CP; Nakai H
J Phys Chem A; 2018 Jan; 122(1):33-40. PubMed ID: 29227657
[TBL] [Abstract][Full Text] [Related]
11. Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations.
Uratani H; Nakai H
J Chem Phys; 2020 Jun; 152(22):224109. PubMed ID: 32534554
[TBL] [Abstract][Full Text] [Related]
12. Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method.
Komoto N; Yoshikawa T; Ono J; Nishimura Y; Nakai H
J Chem Theory Comput; 2019 Mar; 15(3):1719-1727. PubMed ID: 30673283
[TBL] [Abstract][Full Text] [Related]
13. Density functional tight binding-based free energy simulations in the DFTB+ program.
Mitchell I; Aradi B; Page AJ
J Comput Chem; 2018 Nov; 39(29):2452-2458. PubMed ID: 30238475
[TBL] [Abstract][Full Text] [Related]
14. Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation.
Purtscher FRS; Hofer TS
Phys Chem Chem Phys; 2024 Jan; 26(3):1729-1740. PubMed ID: 38165417
[TBL] [Abstract][Full Text] [Related]
15. Accurate SCC-DFTB Parametrization of Liquid Water with Improved Atomic Charges and Iterative Boltzmann Inversion.
Cinq N; Simon A; Louisnard F; Cuny J
J Phys Chem B; 2023 Sep; 127(35):7590-7601. PubMed ID: 37603798
[TBL] [Abstract][Full Text] [Related]
16. Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method.
Komoto N; Yoshikawa T; Nishimura Y; Nakai H
J Chem Theory Comput; 2020 Apr; 16(4):2369-2378. PubMed ID: 32074445
[TBL] [Abstract][Full Text] [Related]
17. Accurate SCC-DFTB Parametrization for Bulk Water.
Lourenço MP; Dos Santos EC; Pettersson LGM; Duarte HA
J Chem Theory Comput; 2020 Mar; 16(3):1768-1778. PubMed ID: 32040315
[TBL] [Abstract][Full Text] [Related]
18. GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding.
Yoshikawa T; Komoto N; Nishimura Y; Nakai H
J Comput Chem; 2019 Dec; 40(31):2778-2786. PubMed ID: 31441083
[TBL] [Abstract][Full Text] [Related]
19. Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations.
Negre CF; Mniszewski SM; Cawkwell MJ; Bock N; Wall ME; Niklasson AM
J Chem Theory Comput; 2016 Jul; 12(7):3063-73. PubMed ID: 27267207
[TBL] [Abstract][Full Text] [Related]
20. Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: a proton conducting electrolytic component in fuel cells.
Sunda AP; Venkatnathan A
J Comput Chem; 2011 Nov; 32(15):3319-28. PubMed ID: 21953565
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]