Artikel mit Open-Access-Mandaten - Fabio PietrucciWeitere Informationen
Nicht verfügbar: 5
The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2
CA Guido, F Pietrucci, GA Gallet, W Andreoni
Journal of chemical theory and computation 9 (1), 28-32, 2013
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL Through Enhanced Sampling Simulations
M Bernetti, M Masetti, F Pietrucci, M Blackledge, MR Jensen, ...
The Journal of Physical Chemistry B 121, 9572, 2017
Mandate: Government of Italy
Reaction dynamics of CO2 in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1, 3-propanediol (AMPD) compared to monoethanolamine (MEA)
C Ma, F Pietrucci, W Andreoni
Theor. Chem. Acc 135 (3), 60, 2016
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
CO2 capture in amine solutions: modelling and simulations with non-empirical methods
W Andreoni, F Pietrucci
Journal of Physics: Condensed Matter 28 (50), 503003, 2016
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Atom Vacancies on a Carbon Nanotube: to what Extent can we Simulate their Effects?
JMH Kroes, F Pietrucci, ACT Van Duin, W Andreoni
Journal of chemical theory and computation 11 (7), 3393-3400, 2015
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Verfügbar: 25
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
P Gkeka, G Stoltz, A Barati Farimani, Z Belkacemi, M Ceriotti, JD Chodera, ...
Journal of Chemical Theory and Computation 16 (8), 4757-4775, 2020
Mandate: US National Institutes of Health, UK Engineering and Physical Sciences …
METAGUI. A VMD interface for analyzing metadynamics and molecular dynamics simulations
X Biarnés, F Pietrucci, F Marinelli, A Laio
Computer Physics Communications 183 (1), 203-211, 2012
Mandate: Government of Spain
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation
M Fitzner, GC Sosso, F Pietrucci, S Pipolo, A Michaelides
Nature communications 8 (1), 2257, 2017
Mandate: UK Engineering and Physical Sciences Research Council, European Commission
Capture and Release of CO2 in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics
C Ma, F Pietrucci, W Andreoni
Journal of chemical theory and computation 11 (7), 3189-3198, 2015
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Likelihood-based non-Markovian models from molecular dynamics
H Vroylandt, L Goudenège, P Monmarché, F Pietrucci, B Rotenberg
Proceedings of the National Academy of Sciences 119 (13), e2117586119, 2022
Mandate: European Commission
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
A Basciu, G Malloci, F Pietrucci, AMJJ Bonvin, AV Vargiu
Journal of chemical information and modeling 59 (4), 1515-1528, 2019
Mandate: European Commission, Government of Spain, Government of Italy
Hydrothermal Decomposition of Amino Acids and Origins of Prebiotic Meteoritic Organic Compounds
F Pietrucci, JC Aponte, RD Starr, A Pérez-Villa, JE Elsila, JP Dworkin, ...
ACS Earth and Space Chemistry, 2018
Mandate: US National Aeronautics and Space Administration
Prebiotic chemistry and origins of life research with atomistic computer simulations
A Pérez-Villa, F Pietrucci, AM Saitta
Physics of life reviews 34, 105-135, 2020
Mandate: Agence Nationale de la Recherche
Generating Converged Accurate Free Energy Surfaces for Chemical Reactions with a Force-Matched Semiempirical Model
MP Kroonblawd, F Pietrucci, AM Saitta, N Goldman
Journal of chemical theory and computation 14 (4), 2207-2218, 2018
Mandate: US Department of Energy, US National Aeronautics and Space Administration
Exohedral hydrogen chemisorption on a carbon nanotube: the clustering effect
W Andreoni, A Curioni, JMH Kroes, F Pietrucci, O Gröning
The Journal Of Physical Chemistry C 116 (1), 269-275, 2012
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Out-of-Equilibrium Polymorph Selection in Nanoparticle Freezing
J Amodeo, F Pietrucci, J Lam
The Journal of Physical Chemistry Letters 11 (19), 8060-8066, 2020
Mandate: National Fund for Scientific Research, Belgium
Impurity diffusion in magic-size icosahedral clusters
D Nelli, F Pietrucci, R Ferrando
The Journal of Chemical Physics 155 (14), 2021
Mandate: Government of Italy
The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species
JMH Kroes, F Pietrucci, K Chikkadi, C Roman, C Hierold, W Andreoni
Applied Physics Letters 108 (3), 2016
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Mechanism and Free-Energy Landscape of Peptide Bond Formation at the Silica–Water Interface
FS Brigiano, M Gierada, F Tielens, F Pietrucci
ACS Catalysis 12 (5), 2821-2830, 2022
Mandate: Research Foundation (Flanders)
On the link between polyamorphism and liquid-liquid transition: The case of salty water
LE Bove, F Pietrucci, AM Saitta, S Klotz, J Teixeira
The Journal of Chemical Physics 151 (4), 2019
Mandate: Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung …
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