Detalhe da pesquisa
1.
Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide.
J Chem Inf Model
; 57(1): 50-59, 2017 01 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-28029243
2.
Hierarchical atom type definitions and extensible all-atom force fields.
J Comput Chem
; 37(7): 653-64, 2016 Mar 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26537332
3.
Exploring the important role of nanocrystals orientation in TiO2 superstructure on photocatalytic performances.
Langmuir
; 31(11): 3494-9, 2015 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-25738616
4.
Plant uptake-assisted round-the-clock photocatalysis for complete purification of aquaculture wastewater using sunlight.
Environ Sci Technol
; 49(4): 2418-24, 2015 Feb 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-25625860
5.
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.
J Chem Theory Comput
; 20(2): 799-818, 2024 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38157475
6.
On the kinetic mechanism of the hydrogen abstraction reactions of the hydroxyl radical with CH3CF2Cl and CH3CFCl2: a dual level direct dynamics study.
J Comput Chem
; 31(3): 510-9, 2010 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-19530110
7.
In situ encapsulation of Au nanoparticles in mesoporous core-shell TiO(2) microspheres with enhanced activity and durability.
Chem Commun (Camb)
; (25): 3789-91, 2009 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-19557283
8.
The structural and electronic properties of amine-functionalized boron nitride nanotubes via ammonia plasmas: a density functional theory study.
Nanotechnology
; 20(14): 145703, 2009 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-19420533
9.
Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields.
J Mol Model
; 23(7): 211, 2017 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-28643001
10.
Rose-like I-doped Bi2O2CO3 microspheres with enhanced visible light response: DFT calculation, synthesis and photocatalytic performance.
J Hazard Mater
; 321: 464-472, 2017 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27669388
11.
Single-crystal-like titania mesocages.
Angew Chem Int Ed Engl
; 50(5): 1105-8, 2011 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-21268205
12.
Transferability and nonbond functional form of coarse grained force field - tested on linear alkanes.
J Chem Theory Comput
; 11(10): 4760-9, 2015 Oct 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-26574265
13.
Ultrafine single-crystal TiOF2 nanocubes with mesoporous structure, high activity and durability in visible light driven photocatalysis.
Nanoscale
; 6(2): 897-902, 2014 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-24270402
14.
π-π interaction of aromatic groups in amphiphilic molecules directing for single-crystalline mesostructured zeolite nanosheets.
Nat Commun
; 5: 4262, 2014 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-24957696
15.
A three-dimensional microporous metal-organic framework with large hydrogen sorption hysteresis.
Chem Commun (Camb)
; 47(4): 1204-6, 2011 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21107465
16.
Solvothermal synthesis of well-defined TiO(2) mesoporous nanotubes with enhanced photocatalytic activity.
Chem Commun (Camb)
; 46(44): 8451-3, 2010 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20886174
17.
Boron nitride nanotubes functionalized by a series of carbenes.
Phys Chem Chem Phys
; 11(29): 6256-62, 2009 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-19606337