Detalhe da pesquisa
1.
Incorporating solvent effects in DFT: insights from cation exchange in faujasites.
Phys Chem Chem Phys;
26(20): 14561-14572, 2024 May 22.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38722083
2.
Tailoring the Angular Mismatch in MoS2 Homobilayers through Deformation Fields.
Small;
19(29): e2300098, 2023 Jul.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37026674
3.
Transition Temperature for Spin-Crossover Materials with the Mean Value Ensemble Hubbard-U Correction.
J Phys Chem A;
127(36): 7646-7654, 2023 Sep 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-37669434
4.
Ligand Optimization of Exchange Interaction in Co(II) Dimer Single Molecule Magnet by Machine Learning.
J Phys Chem A;
126(4): 529-535, 2022 Feb 03.
Artigo
em Inglês
| MEDLINE
| ID: mdl-35068152
5.
Implicit self-consistent electrolyte model in plane-wave density-functional theory.
J Chem Phys;
151(23): 234101, 2019 Dec 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-31864239
6.
Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps.
Nano Lett;
17(9): 5251-5257, 2017 09 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28745061
7.
Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials.
Phys Rev Lett;
118(10): 106101, 2017 Mar 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28339265
8.
Interface-Driven Structural Distortions and Composition Segregation in Two-Dimensional Heterostructures.
Angew Chem Int Ed Engl;
56(46): 14448-14452, 2017 11 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-28879685
9.
ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials.
Phys Chem Chem Phys;
17(5): 3383-93, 2015 Feb 07.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25529209
10.
Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method.
J Chem Phys;
142(23): 234107, 2015 Jun 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26093550
11.
The nanocrystal superlattice pressure cell: a novel approach to study molecular bundles under uniaxial compression.
Nano Lett;
14(8): 4763-6, 2014 Aug 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25046038
12.
Solid-solid phase transformations induced through cation exchange and strain in 2D heterostructured copper sulfide nanocrystals.
Nano Lett;
14(12): 7090-9, 2014 Dec 10.
Artigo
em Inglês
| MEDLINE
| ID: mdl-25337657
13.
Structure and stability prediction of compounds with evolutionary algorithms.
Top Curr Chem;
345: 181-222, 2014.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24515753
14.
Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys.
Nature;
451(7177): 445-8, 2008 Jan 24.
Artigo
em Inglês
| MEDLINE
| ID: mdl-18216850
15.
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.
J Chem Phys;
140(8): 084106, 2014 Feb 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24588147
16.
Charge state-dependent symmetry breaking of atomic defects in transition metal dichalcogenides.
Nat Commun;
15(1): 2738, 2024 Mar 28.
Artigo
em Inglês
| MEDLINE
| ID: mdl-38548739
17.
Angle-resolved Raman imaging of interlayer rotations and interactions in twisted bilayer graphene.
Nano Lett;
12(6): 3162-7, 2012 Jun 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22612855
18.
Predicting chiral nanostructures, lattices and superlattices in complex multicomponent nanoparticle self-assembly.
Nano Lett;
12(6): 3218-23, 2012 Jun 13.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22587566
19.
Unintended phosphorus doping of nickel nanoparticles during synthesis with TOP: a discovery through structural analysis.
Nano Lett;
12(9): 4530-9, 2012 Sep 12.
Artigo
em Inglês
| MEDLINE
| ID: mdl-22845819
20.
Softened elastic response and unzipping in chemical vapor deposition graphene membranes.
Nano Lett;
11(6): 2259-63, 2011 Jun 08.
Artigo
em Inglês
| MEDLINE
| ID: mdl-21528894