Detalhe da pesquisa
1.
The role of interlayer gases and surface asperities in compression-induced intermetallic formation in Ni/Al nanocomposites.
Phys Chem Chem Phys
; 24(5): 2909-2924, 2022 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-35072670
2.
The Hitchhiker's Guide to the Wave Functionâ¥.
J Phys Chem A
; 126(7): 979-991, 2022 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35099957
3.
Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface.
Phys Chem Chem Phys
; 21(28): 15879-15887, 2019 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31286123
4.
Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms.
J Chem Phys
; 150(14): 144112, 2019 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30981261
5.
Photoactivity and Stability Co-Enhancement: When Localized Plasmons Meet Oxygen Vacancies in MgO.
Small
; 14(48): e1803233, 2018 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-30334350
6.
Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method.
J Chem Phys
; 149(13): 134113, 2018 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30292206
7.
Challenges facing an understanding of the nature of low-energy excited states in photosynthesis.
Biochim Biophys Acta
; 1857(9): 1627-1640, 2016 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27372198
8.
Chemical bonding motifs from a tiling of the many-electron wavefunction.
Phys Chem Chem Phys
; 18(19): 13385-94, 2016 05 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27122062
9.
Explicit calculation of the excited electronic states of the photosystem II reaction centre.
Phys Chem Chem Phys
; 17(5): 3295-302, 2015 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25523136
10.
H2 Adsorption in a Porous Crystal: Accurate First-Principles Quantum Simulation.
J Phys Chem A
; 119(50): 12166-81, 2015 Dec 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-26322374
11.
Electron-pinned defect-dipoles for high-performance colossal permittivity materials.
Nat Mater
; 12(9): 821-6, 2013 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-23812129
12.
Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms.
J Chem Phys
; 140(11): 114108, 2014 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24655173
13.
Basis expansion leaping: a new method to solve the time-dependent Schrödinger equation for molecular quantum dynamics.
Phys Rev Lett
; 110(26): 263202, 2013 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23848873
14.
Comparative first-principles structural and vibrational properties of rutile and anatase TiO2.
J Phys Condens Matter
; 35(50)2023 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37659395
15.
Reactive Bimetallic Nanostructures Based on Triply Periodic Minimal Surfaces: A Molecular Dynamics Study toward the Limits of Performance.
ACS Appl Mater Interfaces
; 15(17): 21364-21374, 2023 May 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36926811
16.
An adiabatic capture theory and quasiclassical trajectory study of C + NO and O + CN on the 2A', 2A", and 4A" potential energy surfaces.
J Phys Chem A
; 116(19): 4705-11, 2012 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-22524729
17.
Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity.
J Chem Phys
; 137(14): 144701, 2012 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-23061855
18.
Potential energy surfaces for gas-surface reactions.
Phys Chem Chem Phys
; 13(18): 8379-91, 2011 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-21283905
19.
A new method for screening potential sII and sH hydrogen clathrate hydrate promoters with model potentials.
Phys Chem Chem Phys
; 13(29): 13410-20, 2011 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-21709922
20.
Hole-Pinned Defect Clusters for a Large Dielectric Constant up to GHz in Zinc and Niobium Codoped Rutile SnO2.
ACS Appl Mater Interfaces
; 13(45): 54124-54132, 2021 Nov 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-34726365