Detalhe da pesquisa
1.
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures.
J Comput Chem
; 2024 May 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38795379
2.
Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite - force field development and DFTB parametrisation.
Phys Chem Chem Phys
; 26(3): 1729-1740, 2024 Jan 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-38165417
3.
Modelling bulk and surface characteristics of cubic CeO2, Gd2O3, and gadolinium-doped ceria using a partial charge framework.
Phys Chem Chem Phys
; 26(18): 13814-13825, 2024 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38655773
4.
First ternary tungsten tellurate(IV) WTe2O7 with unique crystal structure type.
Dalton Trans
; 52(8): 2243-2254, 2023 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36525293
5.
Storage and diffusion of CO2 in covalent organic frameworks-A neural network-based molecular dynamics simulation approach.
Front Chem
; 11: 1100210, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-36970402
6.
Terminal methylene phosphonium ions: precursors for transient monosubstituted phosphinocarbenes.
Chem Sci
; 14(29): 7928-7935, 2023 Jul 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37502319
7.
Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host-Guest Interactions in Metal- and Covalent Organic Frameworks.
J Phys Chem Lett
; 14(26): 6018-6027, 2023 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-37352552
8.
Structural Properties of Metal-Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach.
J Phys Chem C Nanomater Interfaces
; 127(3): 1560-1575, 2023 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36721770
9.
Structural, dynamical, and photochemical properties of ortho-tetrafluoroazobenzene inside a flexible MOF under visible light irradiation.
RSC Adv
; 11(7): 3917-3930, 2021 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-35424349