Detalles de la búsqueda
1.
The effect of functional groups on the glass transition temperature of atmospheric organic compounds: a molecular dynamics study.
Soft Matter
; 2024 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-38847330
2.
Direct calculation of the functional inverse of realistic interatomic potentials in field-theoretic simulations.
J Chem Phys
; 156(22): 224115, 2022 Jun 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-35705412
3.
Field-theoretic simulations beyond δ-interactions: Overcoming the inverse potential problem in auxiliary field models.
J Chem Phys
; 155(2): 024106, 2021 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-34266260
4.
Molecular simulation of the high temperature phase behaviour of α-unsubstituted sexithiophene.
Soft Matter
; 14(41): 8253-8266, 2018 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-30175340
5.
Mobility and settling rate of agglomerates of polydisperse nanoparticles.
J Chem Phys
; 148(6): 064703, 2018 Feb 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-29448768
6.
Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions.
Phys Chem Chem Phys
; 19(25): 16681-16692, 2017 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28621372
7.
Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations.
J Chem Phys
; 143(16): 164903, 2015 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-26520550
8.
Accurate prediction of the linear viscoelastic properties of highly entangled mono and bidisperse polymer melts.
J Chem Phys
; 140(21): 214903, 2014 Jun 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-24908037
9.
Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid, and p-coumaric acid in single wall carbon nanotubes.
J Chem Phys
; 139(16): 164711, 2013 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-24182068
10.
Geometric Analysis of Free and Accessible Volume in Atmospheric Nanoparticles.
ACS Omega
; 8(37): 33481-33492, 2023 Sep 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-37744838
11.
Excluded-Volume Interactions in Field-Theoretic Simulations: Multiconvolutions and Model Equivalence.
J Phys Chem B
; 126(51): 10948-10954, 2022 Dec 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-36516441
12.
Coarse-Grained Model Incorporating Short- and Long-Range Effective Potentials for the Fast Simulation of Micelle Formation in Solutions of Ionic Surfactants.
J Phys Chem B
; 126(29): 5555-5569, 2022 07 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35838193
13.
Structure and Dynamics of Highly Attractive Polymer Nanocomposites in the Semi-Dilute Regime: The Role of Interfacial Domains and Bridging Chains.
Polymers (Basel)
; 13(16)2021 Aug 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-34451287
14.
Tension thickening, molecular shape, and flow birefringence of an H-shaped polymer melt in steady shear and planar extension.
J Chem Phys
; 132(1): 014904, 2010 Jan 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-20078181
15.
Quantifying chain reptation in entangled polymer melts: topological and dynamical mapping of atomistic simulation results onto the tube model.
J Chem Phys
; 132(12): 124904, 2010 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-20370147
16.
Effect of pH and Molecular Length on the Structure and Dynamics of Linear and Short-Chain Branched Poly(ethylene imine) in Dilute Solution: Scaling Laws from Detailed Molecular Dynamics Simulations.
J Phys Chem B
; 124(28): 6154-6169, 2020 07 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-32524817
17.
Effect of Polymer Concentration on the Structure and Dynamics of Short Poly(N,N-dimethylaminoethyl methacrylate) in Aqueous Solution: A Combined Experimental and Molecular Dynamics Study.
J Phys Chem B
; 124(1): 240-252, 2020 01 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-31820991
18.
Dynamic Heterogeneity in Ring-Linear Polymer Blends.
Polymers (Basel)
; 12(4)2020 Mar 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-32235530
19.
Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations.
J Chem Theory Comput
; 16(5): 3363-3372, 2020 May 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-32268064
20.
Effect of pH and Molecular Length on the Structure and Dynamics of Short Poly(acrylic acid) in Dilute Solution: Detailed Molecular Dynamics Study.
J Phys Chem B
; 123(19): 4204-4219, 2019 05 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-30963765