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, Irene; Becerril-Castro, I Brian; Zorlu, Tolga; Ozdemir, Burak; Garcia-Rico, Eduardo; Baulin, Vladimir A; Alvarez-Puebla, Ramon A |
| 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, Jean-Baptiste; Baulin, Vladimir A |
| Any: 2024 Clau: Article |
| Revista: Journal Of Chemical Physics |
| País: N/D |
| Títol: Synergistic Effects of Microplastics and Marine Pollutants on the Destabilization of Lipid Bilayers |
| Autors: Fleury, Jean-Baptiste; Baulin, Vladimir A |
| Any: 2024 Clau: Article |
| Revista: Journal Of Physical Chemistry b |
| País: N/D |
| Títol: Real-time visualization of dextran extravasation in intermittent hypoxia mice using noninvasive SWIR imaging |
| Autors: Le Guevel, Xavier; Josserand, Veronique; Harki, Olfa; Baulin, Vladimir A; Henry, Maxime; Briancon-Marjollet, Anne |
| Any: 2024 Clau: Article |
| Revista: American Journal Of Physiology-Heart And Circulatory Physiology |
| País: N/D |
| Títol: Piercing of the Human Parainfluenza Virus by Nanostructured Surfaces |
| Autors: Mah, Samson W L; Linklater, Denver P; Tzanov, Vassil; Le, Phuc H; Dekiwadia, Chaitali; Mayes, Edwin; Simons, Ranya; Eyckens, Daniel J; Moad, Graeme; Saita, Soichiro; Joudkazis, Saulius; Jans, David A; Baulin, Vladimir A; Borg, Natalie A; Ivanova, Elena P |
| 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: Understanding the Influence of Serum Proteins Adsorption on the Mechano-Bactericidal Efficacy and Immunomodulation of Nanostructured Titanium |
| Autors: de Sousa, Karolinne Martins; Linklater, Denver P; Baulin, Vladimir A; Dekiwadia, Chaitali; Mayes, Edwin; Murdoch, Billy J; Le, Phuc H; Fluke, Christopher J; Boshkovikj, Veselin; Wen, Cuie; Crawford, Russell J; Ivanova, Elena P |
| Any: 2024 Clau: Article |
| Revista: Advanced Materials Interfaces |
| 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, Daniel; Gene, Josepa; Baulin, Vladimir; Cano-Lira, Jose Francisco |
| 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: Local Environments Created by the Ligand Coating of Nanoparticles and Their Implications for Sensing and Surface Reactions |
| Autors: Schulz, Florian; Huehn, Jonas; Werner, Marco; Huehn, Dominik; Kvelstad, Julia; Koert, Ulrich; Wutke, Nicole; Klapper, Markus; Froeba, Michael; Baulin, Vladimir; Parak, Wolfgang J J |
| 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: Carbon dots with tailor-made chelating ligands for specific metal ions recognition: Target synthesis and prediction of metal ions selectivity |
| Autors: Dong, Jiaxin; Li, Baoqiang; Xiao, Jin; Liu, Guanxiong; Baulin, Vladimir; Feng, Yujie; Jia, Dechang; Tsivadze, Aslan Yu; Zhou, Yu |
| Any: 2022 Clau: Article |
| Revista: Carbon |
| País: N/D |
| Títol: Protein-coated nanoparticles exhibit Levy flights on a suspended lipid bilayer |
| Autors: Fleury JB; Baulin VA; Le Guével X |
| Any: 2022 Clau: Article |
| Revista: Nanoscale |
| 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 Guevel, Xavier; Wegner, K David; Wuerth, Christian; Baulin, Vladimir A; Musnier, B; Josserand, V; Resch-Genger, U; Coll, Jean-luc |
| 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: Topological Changes in Telechelic Micelles: Flowers versus Stars |
| Autors: Resch-Genger, U |
| 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: 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: Solvent-Impregnated Resins Based on the Mixture of (2-Diphenylphosphoryl)-4-ethylphenoxy)methyl) diphenylphosphine Oxide and Ionic Liquid for Nd(III) Recovery from Nitric Acid Media |
| Autors: Kovalenko, Olga; Baulin, Vladimir; Baulin, Dmitriy; Tsivadze, Aslan |
| Any: 2021 Clau: Article |
| Revista: Molecules |
| 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: Recovery of rare earth elements from uranium leach liquors by adsorption with diglycolamic acid ligands and ionic liquids |
| Autors: Rychkov, Vladimir; Baulin, Vladimir; Kirillov, Evgeny; Kirillov, Sergey; Bunkov, Grigory; Smyshlyaev, Denis; Botalov, Maxim; Semenishchev, Vladimir; Malyshev, Andrey; Taukin, Aslanbek; Yuldashbaeva, Alina; Gaidashov, Egor |
| Any: 2021 Clau: Article |
| Revista: Hydrometallurgy |
| País: N/D |
| Títol: Design of Extractants for F-Block Elements in a Series of (2-(Diphenylphosphoryl)methoxyphenyl)diphenylphosphine Oxide Derivatives: Synthesis, Quantum-Chemical, and Extraction Studies |
| Autors: Safiulina, Alfiya; Borisova, Nataliya; Grigoriev, Mikhail; Baulin, Dmitriy; Baulin, Vladimir; Tsivadze, Aslan |
| Any: 2021 Clau: Article |
| Revista: Molecules |
| 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, Elena P; Linklater, Denver P; Werner, Marco; Baulin, Vladimir A; Xu, XiuMei; Vrancken, Nandi; Rubanov, Sergey; Hanssen, Eric; Wandiyanto, Jason; Truong, Vi Khanh; Elbourne, Aaron; Maclaughlin, Shane; Juodkazis, Saulius; Crawford, Russell J |
| 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, Marco; Guo, Yachong; Baulin, Vladimir A |
| Any: 2020 Clau: Article |
| Revista: Npj Computational Materials |
| País: N/D |
| Llibres / Books |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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| Capítols de Llibre / Book chapters |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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| Altres Documents / Other documents |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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| Patents Sol.licitades / Patents |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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| Congressos / Conferences |
| 2020 | 2021 | 2022 | 2023 | 2024 |
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