Resultats - Molecular simulation I: Complex Systems
Molecular simulation I: Complex Systems
| Tesis Doctorals Dirigides / Theses |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Títol: New methods in the study of problems in Statistical Mechanics and Stochastic Processes |
| Autor: Masullo, Fabrizio |
| Director: Mackie Walker, Allan Donald; Bonet Avalos, José |
| Universitat: N/D |
| Any: 2024 |
| País: N/D |
| Títol: Unraveling the Dynamics and Equilibrium Behavior of Pure and Mixed Micelles: Insights from Microscopic coarse-grain modeling |
| Autor: Pantelidou, Maria |
| Director: Bonet Avalos, José; Mackie Walker, Allan Donald |
| Universitat: N/D |
| Any: 2023 |
| País: N/D |
| Títol: Study of biocompatibility of nanostructured materials on in vitro and in vivo models |
| Autor: Orlowska, Anna Barbara |
| Director: Baulin, Vladimir |
| Universitat: N/D |
| Any: 2022 |
| País: N/D |
| Publicacions en Revista / Papers |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Títol: Plasmonic Cross-Reactive Sensing Noses and Tongues |
| Autors: Calderon I; Becerril-Castro IB; Zorlu T; Özdemir B; García-Rico E; Baulin VA; Alvarez-Puebla RA |
| Any: 2024 Clau: Review |
| Revista: Chempluschem |
| País: N/D |
| Títol: Generalized energy-conserving dissipative particle dynamics with mass transfer: coupling between energy and mass exchange |
| Autors: Colella, Giuseppe; Mackie, Allan D; Larentzos, James P; Brennan, John K; Lisal, Martin; Bonet Avalos, Josep |
| Any: 2024 Clau: Article |
| Revista: Journal Of Non-Equilibrium Thermodynamics |
| País: N/D |
| Títol: Aging affects the mechanical interaction between microplastics and lipid bilayers. |
| Autors: Fleury JB; Baulin VA |
| Any: 2024 Clau: Article |
| Revista: Journal Of Chemical Physics |
| País: N/D |
| Títol: Piercing of the Human Parainfluenza Virus by Nanostructured Surfaces |
| Autors: Mah SWL; Linklater DP; Tzanov V; Le PH; Dekiwadia C; Mayes E; Simons R; Eyckens DJ; Moad G; Saita S; Joudkazis S; Jans DA; Baulin VA; Borg NA; Ivanova EP |
| Any: 2024 Clau: Article |
| Revista: Acs Nano |
| País: N/D |
| Títol: Green-Kubo expressions for transport coefficients from dissipative particle dynamics simulations revisited |
| Autors: Malaspina, D C; Lisal, M; Larentzos, J P; Brennan, J K; Mackie, A D; Avalos, J Bonet |
| Any: 2024 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Current Perspectives on the Development of Virucidal Nano Surfaces |
| Autors: DP Linklater; SWL Mah; V Tzanov; V Baulin; NA Borg; G Moad; R Simons; |
| Any: 2023 Clau: Article |
| Revista: Current Opinion In Colloid & Interface Science |
| País: N/D |
| Títol: Phylogeny and Taxonomy of the Genus Amphichorda (Bionectriaceae): An Update on Beauveria-like Strains and Description of a Novel Species from Marine Sediments |
| Autors: Guerra-Mateo, D; Gené, J; Baulin, V; Cano-Lira, JF |
| Any: 2023 Clau: Article |
| Revista: Diversity |
| País: N/D |
| Títol: Synergistic effects of marine pollutants and microplastics on the destabilization of lipid bilayers |
| Autors: JB Fleury; VA Baulin |
| Any: 2023 Clau: Article |
| Revista: N/D |
| País: N/D |
| Títol: Current perspectives on the development of virucidal nano surfaces |
| Autors: Linklater DP; Mah SW; Tzanov V; Baulin V; Borg NA; Moad G; Simons R; O'Connor AJ; Ivanova EP |
| Any: 2023 Clau: Review |
| Revista: Current Opinion In Colloid & Interface Science |
| País: N/D |
| Títol: Functionalized Gold Nanoclusters Promote Stress Response in COS-7 Cells |
| Autors: Linklater, DP; Le Guével, X; Kosyer, E; Rubanov, S; Bryant, G; Hanssen, E; Baulin, VA; Pereiro, E; Perera, PG; Wandiyanto, JV; Angulo, A; Juodkazis, S; Ivanova, EP |
| Any: 2023 Clau: Article |
| Revista: Advanced Nanobiomed Research |
| País: N/D |
| Títol: Transport coefficients from Einstein-Helfand relations using standard and energy-conserving dissipative particle dynamics methods |
| Autors: Malaspina, D C; Lisal, M; Larentzos, J P; Brennan, J K; Mackie, A D; Avalos, J Bonet |
| Any: 2023 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Transport coefficients from Einstein¿Helfand relations using standard and energy-conserving dissipative particle dynamics methods |
| Autors: Malaspina, DC.; Lísal, M.; Larentzos, JP.; Brennan, JK.; Mackie, AD.; Avalos, JBonet |
| Any: 2023 Clau: Article |
| Revista: Physical Chemistry Chemical Physics |
| País: N/D |
| Títol: Local Environments Created by the Ligand Coating of Nanoparticles and Their Implications for Sensing and Surface Reactions |
| Autors: Schulz, F; Huhn, J; Werner, M; Huhn, D; Kvelstad, J; Koert, U; Wutke, N; Klapper, M; Froba, M; Baulin, V; Parak, WJ |
| Any: 2023 Clau: Review |
| Revista: Accounts Of Chemical Research |
| País: N/D |
| Títol: Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 1: Theoretical Foundation and Algorithm |
| Autors: Avalos, Josep Bonet; Lisal, Martin; Larentzos, James P; Mackie, Allan D; Brennan, John K |
| Any: 2022 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Topological Changes in Telechelic Micelles: Flowers versus Stars |
| Autors: Baulin, Vladimir A.; |
| Any: 2022 Clau: Article |
| Revista: Macromolecules |
| País: N/D |
| Títol: Lethal Interactions of Atomically Precise Gold Nanoclusters and Pseudomonas aeruginosa and Staphylococcus aureus Bacterial Cells |
| Autors: Denver P. Linklater, Xavier Le Guével, Gary Bryant, Vladimir A. Baulin, Eva Pereiro, Palalle G. Tharushi Perera, Jason V. Wandiyanto, Saulius Juodkazis, and Elena P. Ivanova |
| Any: 2022 Clau: Article |
| Revista: N/D |
| País: N/D |
| Títol: Efficient enumeration-selection computational strategy for adaptive chemistry |
| Autors: Guo Y; Werner M; Baulin VA |
| Any: 2022 Clau: Article |
| Revista: Scientific Reports |
| País: N/D |
| Títol: Tailoring the SWIR emission of gold nanoclusters by surface ligand rigidification and their application in 3D bioimaging |
| Autors: Le Guével X; Wegner KD; Würth C; Baulin VA; Musnier B; Josserand V; Resch-Genger U; Coll JL |
| Any: 2022 Clau: Article |
| Revista: Chemical Communications |
| País: N/D |
| Títol: Lethal Interactions of Atomically Precise Gold Nanoclusters and Pseudomonas aeruginosa and Staphylococcus aureus Bacterial Cells |
| Autors: Linklater DP; Le Guével X; Bryant G; Baulin VA; Pereiro E; Perera PGT; Wandiyanto JV; Juodkazis S; Ivanova EP |
| Any: 2022 Clau: Article |
| Revista: Acs Applied Materials & Interfaces |
| País: N/D |
| Títol: Generalized Energy-Conserving Dissipative Particle Dynamics with Mass Transfer. Part 2: Applications and Demonstrations |
| Autors: Lisal, Martin; Avalos, Josep Bonet; Larentzos, James P; Mackie, Allan D; Brennan, John K |
| Any: 2022 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions |
| Autors: Lisal, Martin; Larentzos, James P; Avalos, Josep Bonet; Mackie, Allan D; Brennan, John K |
| Any: 2022 Clau: Article |
| Revista: Journal Of Chemical Theory And Computation |
| País: N/D |
| Títol: Universal Scaling for the Exit Dynamics of Block Copolymers from Micelles at Short and Long Time Scales |
| Autors: Pantelidou, Maria S; Daza, Fabian A Garcia; Bonet Avalos, Josep; Mackie, Allan D |
| Any: 2022 Clau: Article |
| Revista: Macromolecules |
| País: N/D |
| Títol: Deep learning: step forward to high-resolution in vivo shortwave infrared imaging |
| Autors: Baulin, Vladimir A.; Usson, Yves; Le Guevel, Xavier; |
| Any: 2021 Clau: Article |
| Revista: Journal Of Biophotonics |
| País: N/D |
| Títol: Generalized energy-conserving dissipative particle dynamics revisited: Insight from the thermodynamics of the mesoparticle leading to an alternative heat flow model |
| Autors: Bonet Avalos, Josep; Lisal, Martin; Larentzos, James P; Mackie, Allan D; Brennan, John K |
| Any: 2021 Clau: Article |
| Revista: Physical Review e |
| País: N/D |
| Títol: Mechano-bactericidal actions of nanostructured surfaces |
| Autors: DP Linklater; VA Baulin; S Juodkazis; RJ Crawford; P Stoodley; |
| Any: 2021 Clau: Article |
| Revista: Nature Reviews Microbiology |
| País: N/D |
| Títol: Microplastics destabilize lipid membranes by mechanical stretching |
| Autors: Fleury, Jean-Baptiste; Baulin, Vladimir A.; |
| Any: 2021 Clau: Article |
| Revista: Proceedings Of The National Academy Of Sciences Of The United States Of America |
| País: N/D |
| Títol: Protein corona modulates interaction of spiky nanoparticles with lipid bilayers |
| Autors: Fleury, Jean-Baptiste; Werner, Marco; Le Guevel, Xavier; Baulin, Vladimir A.; |
| Any: 2021 Clau: Article |
| Revista: Journal Of Colloid And Interface Science |
| País: N/D |
| Títol: Antifungal versus antibacterial defence of insect wings |
| Autors: Ivanova, Elena P.; Linklater, Denver P.; Aburto-Medina, Arturo; Phuc Le; Baulin, Vladimir A.; Huu Khuong Duy Nguyen; Curtain, Roger; Hanssen, Eric; Gervinskas, Gediminas; Ng, Soon Hock; Vi Khanh Truong; Luque, Pere; Ramm, Georg; Wosten, Han A. B.; Crawford, Russell J.; Juodkazis, Saulius; Maclaughlin, Shane; |
| Any: 2021 Clau: Article |
| Revista: Journal Of Colloid And Interface Science |
| País: N/D |
| Títol: Mechano-bactericidal actions of nanostructured surfaces |
| Autors: Linklater, Denver P; Baulin, Vladimir A; Juodkazis, Saulius; Crawford, Russell J; Stoodley, Paul; Ivanova, Elena P |
| Any: 2021 Clau: Review |
| Revista: Nature Reviews Microbiology |
| País: N/D |
| Títol: Deep learning: step forward to high?resolution in vivo shortwave infrared imaging |
| Autors: VA Baulin; Y Usson; X Le Guével |
| Any: 2021 Clau: Article |
| Revista: Communications Of The Acm |
| País: N/D |
| Títol: Mechano-bactericidal actions of nanostructured surfaces |
| Autors: Denver P Linklater; Vladimir A Baulin; Saulius Juodkazis; Russell J Crawford; Paul Stoodley; Elena P Ivanova |
| Any: 2020 Clau: Article |
| Revista: Nature Reviews Microbiology |
| País: N/D |
| Títol: Antibacterial Action of Nanoparticles by Lethal Stretching of Bacterial Cell Membranes |
| Autors: Denver P Linklater; Vladimir A Baulin; Xavier Le Guével; Jean?Baptiste Fleury; Eric Hanssen; The Hong Phong Nguyen; Saulius Juodkazis; Gary Bryant; Russell J Crawford; Paul Stoodley; Elena P Ivanova |
| Any: 2020 Clau: Article |
| Revista: Advanced Materials |
| País: N/D |
| Títol: Unexpected Cholesterol-Induced Destabilization of Lipid Membranes near Transmembrane Carbon Nanotubes |
| Autors: Guo, Yachong; Werner, Marco; Fleury, Jean-Baptiste; Baulin, Vladimir; |
| Any: 2020 Clau: Article |
| Revista: Physical Review Letters |
| País: N/D |
| Títol: The multi-faceted mechano-bactericidal mechanism of nanostructured surfaces |
| Autors: Ivanova EP, Linklater DP, Werner M, Baulin VA, Xu X, Vrancken N, Rubanov S, Hanssen E, Wandiyanto J, Truong VK, Elbourne A, Maclaughlin S, Juodkazis S, Crawford RJ |
| Any: 2020 Clau: Article |
| Revista: Proceedings Of The National Academy Of Sciences Of The United States Of America |
| País: N/D |
| Títol: Antibacterial Action of Nanoparticles by Lethal Stretching of Bacterial Cell Membranes |
| Autors: Linklater, Denver P.; Baulin, Vladimir A.; Le Guevel, Xavier; Fleury, Jean-Baptiste; Hanssen, Eric; Nguyen, The Hong Phong; Juodkazis, Saulius; Bryant, Gary; Crawford, Russell J.; Stoodley, Paul; Ivanova, Elena P.; |
| Any: 2020 Clau: Article |
| Revista: Advanced Materials |
| País: N/D |
| Títol: Phase behavior of gelatin/maltodextrin aqueous mixtures studied from a combined experimental and theoretical approach |
| Autors: Masullo, Fabrizio; Beldengrun, Yoran; Miras, Jonathan; Mackie, Allan D; Esquena, Jordi; Avalos, Josep Bonet |
| Any: 2020 Clau: Article |
| Revista: Fluid Phase Equilibria |
| País: N/D |
| Títol: Tunable morphological changes of asymmetric titanium nanosheets with bactericidal properties |
| Autors: Wandiyanto, Jason, V; Tamanna, Tasnuva; Linklater, Denver P.; Vi Khanh Truong; Al Kobaisi, Mohammad; Baulin, Vladimir A.; Joudkazis, Saulius; Thissen, Helmut; Crawford, Russell J.; Ivanova, Elena P.; |
| Any: 2020 Clau: Article |
| Revista: Journal Of Colloid And Interface Science |
| País: N/D |
| Títol: Neural network learns physical rules for copolymer translocation through amphiphilic barriers |
| Autors: Werner M; Guo Y; Baulin VA |
| Any: 2020 Clau: Article |
| Revista: Npj Computational Materials |
| País: N/D |
| Títol: Unexpected cholesterol-induced destabilization of lipid membranes near transmembrane carbon nanotubes |
| Autors: Y Guo; M Werner; JB Fleury; VA Baulin |
| Any: 2020 Clau: Article |
| Revista: Physical Review Letters |
| País: N/D |
| Llibres / Books |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Capítols de Llibre / Book chapters |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Altres Documents / Other documents |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Patents Sol.licitades / Patents |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
| Congressos / Conferences |
| 2020 | 2021 | 2022 | 2023 | 2024 |
|---|
