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1

Multiscale molecular modeling in nanostructured material design and process system engineering

Maurizio Fermeglia, Sabrina Pricl

Journal:

Computers & Chemical Engineering

Year:

2009

Language:

english

File:

PDF, 1.51 MB

english, 2009

2

Life Cycle Analysis applied to acrylic acid production process with different fuels for steam generation

Petrescu, Letitia, Fermeglia, Maurizio, Cormos, Calin-Cristian

Journal:

Journal of Cleaner Production

Year:

2016

Language:

english

File:

PDF, 1.93 MB

english, 2016

3

COWAR: A CAPE OPEN software module for the evaluation of process sustainability

Maurizio Fermeglia, Gennaro Longo, Letitia Toma

Journal:

Environmental Progress & Sustainable Energy

Year:

2008

Language:

english

File:

PDF, 223 KB

english, 2008

4

Activity of Mannich bases of 7-hydroxycoumarin against Flaviviridae

Mauro Mazzei, Erika Nieddu, Mariangela Miele, Alessandro Balbi, Marco Ferrone, Maurizio Fermeglia, Marco T. Mazzei, Sabrina Pricl, Paolo La Colla, Fabio Marongiu, Cristina Ibba, Roberta Loddo

Journal:

Bioorganic & Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 415 KB

english, 2008

5

Hydrogen sulphide removal from biogas by zeolite adsorption: Part I. GCMC molecular simulations

Paolo Cosoli, Marco Ferrone, Sabrina Pricl, Maurizio Fermeglia

Journal:

Chemical Engineering Journal

Year:

2008

Language:

english

File:

PDF, 1.25 MB

english, 2008

6

Prediction of high-pressure multicomponent phase equilibria using a perturbed hard chain equation of state

Francesca Donaggio, Maurizio Fermeglia, Valentijn deLeeuw

Journal:

The Journal of Supercritical Fluids

Year:

1996

Language:

english

File:

PDF, 729 KB

english, 1996

7

Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations

Sabrina Pricl, Marco Ferrone, Maurizio Fermeglia, Francesco Amato, Carlo Cosentino, Mark Ming-Cheng Cheng, Robert Walczak, Mauro Ferrari

Journal:

Biomedical Microdevices

Year:

2006

Language:

english

File:

PDF, 743 KB

english, 2006

8

Multiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model

Francesco Amato, Carlo Cosentino, Sabrina Pricl, Marco Ferrone, Maurizio Fermeglia, Mark Ming-Cheng Cheng, Robert Walczak, Mauro Ferrari

Journal:

Biomedical Microdevices

Year:

2006

Language:

english

File:

PDF, 508 KB

english, 2006

9

Synergistic experimental/computational studies on arylazoenamine derivatives that target the bovine viral diarrhea virus RNA-dependent RNA polymerase

Gabriele Giliberti, Cristina Ibba, Esther Marongiu, Roberta Loddo, Michele Tonelli, Vito Boido, Erik Laurini, Paola Posocco, Maurizio Fermeglia, Sabrina Pricl

Journal:

Bioorganic & Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 1.73 MB

english, 2010

10

Hydrogen sulfide removal from biogas by zeolite adsorption. Part II. MD simulations

Paolo Cosoli, Marco Ferrone, Sabrina Pricl, Maurizio Fermeglia

Journal:

Chemical Engineering Journal

Year:

2008

Language:

english

File:

PDF, 709 KB

english, 2008

11

Density, Viscosity, and Refractive Index for Binary Systems of n -C16 and Four Nonlinear Alkanes at 298.15 K

Fermeglia, Maurizio, Torriano, Giovanni

Journal:

Journal of Chemical & Engineering Data

Year:

1999

Language:

english

File:

PDF, 60 KB

english, 1999

12

Vapor-Liquid and Liquid-Liquid Equilibria for the Toluene + 1,2-Propanediol + Water System

Fele, Ljudmila, Fermeglia, Maurizio, Alessi, Paolo, Rarey, Juergen R., Golob, Janvit

Journal:

Journal of Chemical & Engineering Data

Year:

1994

Language:

english

File:

PDF, 787 KB

english, 1994

13

Self-Assembly of Nanoparticle Mixtures in Diblock Copolymers: Multiscale Molecular Modeling

Maly, Marek, Posocco, Paola, Pricl, Sabrina, Fermeglia, Maurizio

Journal:

Industrial & Engineering Chemistry Research

Year:

2008

Language:

english

File:

PDF, 10.78 MB

english, 2008

14

Mastering Dendrimer Self-Assembly for Efficient siRNA Delivery: From Conceptual Design to In Vivo Efficient Gene Silencing

Chen, Chao, Posocco, Paola, Liu, Xiaoxuan, Cheng, Qiang, Laurini, Erik, Zhou, Jiehua, Liu, Cheng, Wang, Yang, Tang, Jingjie, Col, Valentina Dal, Yu, Tianzhu, Giorgio, Suzanne, Fermeglia, Maurizio, Qu,

Journal:

Year:

2016

Language:

english

File:

PDF, 3.40 MB

english, 2016

15

Bridging the gap across scales: Coupling CFD and MD/GCMC in polyurethane foam simulation

Karimi, Mohsen, Marchisio, Daniele, Laurini, Erik, Fermeglia, Maurizio, Pricl, Sabrina

Journal:

Chemical Engineering Science

Year:

2018

Language:

english

File:

PDF, 1.05 MB

english, 2018

16

Sustainability evaluation of alternative routes for fine chemicals production in an early stage of process design adopting process simulation along with data envelopment analysis

Mio, Andrea, Limleamthong, Phantisa, Guillen Gosalbez, Gonzalo, Fermeglia, Maurizio

Journal:

Industrial & Engineering Chemistry Research

Year:

2018

Language:

english

File:

PDF, 6.61 MB

english, 2018

17

Role of Rad51 and DNA repair in cancer: A molecular perspective

Laurini, Erik, Marson, Domenico, Fermeglia, Alice, Aulic, Suzana, Fermeglia, Maurizio, Pricl, Sabrina

Journal:

Pharmacology & Therapeutics

Year:

2020

Language:

english

File:

PDF, 13.03 MB

english, 2020

18

Chemo-Enzymatic Synthesis and Determination of the Absolute Configuration of Both Enantiomers of Methyl trans-5-Oxo-2-pentylpyrrolidine-3-carboxylate Precursors of the Aza Analogues of (+)- and (−)-Methylenolactocin

Fulvia Felluga, Maurizio Fermeglia, Marco Ferrone, Giuliana Pitacco, Sabrina Pricl, Ennio Valentin

Journal:

Helvetica Chimica Acta

Year:

2002

Language:

english

File:

PDF, 144 KB

english, 2002

19

Computer aided design for sustainable industrial processes: Specific tools and applications

Maurizio Fermeglia, Gennaro Longo, Letitia Toma

Journal:

Year:

2009

Language:

english

File:

PDF, 391 KB

english, 2009

20

Equation-of-state parameters for pure polymers by molecular dynamics simulations

Maurizio Fermeglia, Sabrina Pricl

Journal:

Year:

1999

Language:

english

File:

PDF, 137 KB

english, 1999

21

Prediction of phase equilibria for binary mixtures by molecular modeling

Maurizio Fermeglia, Sabrina Pricl

Journal:

Year:

2001

Language:

english

File:

PDF, 1.17 MB

english, 2001

22

Phase-equilibria calculation by group-contribution perturbed-hard-sphere-chain equation of state

Nicola Elvassore, Alberto Bertucco, Maurizio Fermeglia

Journal:

Year:

2002

Language:

english

File:

PDF, 192 KB

english, 2002

23

A Complete Multiscale Modelling Approach for Polymer–Clay Nanocomposites

Giulio Scocchi, Paola Posocco, Jan-Willem Handgraaf, Johannes G. E. M. Fraaije, Maurizio Fermeglia, Sabrina Pricl

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 977 KB

english, 2009

24

Solubility of Solids and Liquids in Supercritical Fluids

Karel Aim, Maurizio Fermeglia

Journal:

Year:

2004

File:

PDF, 56 KB

2004

25

Low-pressure equilibrium data for the prediction of solubility in carbon dioxide

Evelyne Neau, Paolo Alessi, Maurizio Fermeglia, Kikic Ireneo

Journal:

Chemical Engineering Science

Year:

1990

Language:

english

File:

PDF, 1.03 MB

english, 1990

26

The perturbed hard chain theory for the prediction of supercritical fluid extraction: pure component properties

Jacek Gregorowicz, Maurizio Fermeglia, Giorgio Soave, Ireneo Kikic

Journal:

Chemical Engineering Science

Year:

1991

Language:

english

File:

PDF, 860 KB

english, 1991

27

Unifac prediction of vapor—liquid equilibria in mixed solvent—salt systems

Ireneo Kikic, Maurizio Fermeglia, Peter Rasmussen

Journal:

Chemical Engineering Science

Year:

1991

Language:

english

File:

PDF, 491 KB

english, 1991

28

The perturbed hard chain theory for the prediction of supercritical fluid extraction: binary mixtures

Maurizio Fermeglia, Kikic Ireneo

Journal:

Chemical Engineering Science

Year:

1993

Language:

english

File:

PDF, 752 KB

english, 1993

29

Recovery of N-methylmorpholine from waste aqueous streams by distillation

Ljudmila Fele, Primoz Vidali, Paolo Alessi, Maurizio Fermeglia

Journal:

Chemical Engineering Science

Year:

1994

Language:

english

File:

PDF, 332 KB

english, 1994

30

A differential static apparatus for the investigation of the infinitely diluted region

Alessi Paolo, Fermeglia Maurizio, Kikic Ireneo

Journal:

Fluid Phase Equilibria

Year:

1986

Language:

english

File:

PDF, 489 KB

english, 1986

31

Limitations of differential static apparatus in dilute regions

Paolo Alessi, Maurizio Fermeglia, Ireneo Kikic

Journal:

Fluid Phase Equilibria

Year:

1988

Language:

english

File:

PDF, 148 KB

english, 1988

32

Prediction of solubility in heavy ends by means of PHCT

Paolo Alessi, Angelo Cortesi, Maurizio Fermeglia, Marco Fontana, Ireneo Kikic

Journal:

Fluid Phase Equilibria

Year:

1989

Language:

english

File:

PDF, 599 KB

english, 1989

33

Antimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modeling investigations

Maria Grazia Mamolo, Daniele Zampieri, Luciano Vio, Maurizio Fermeglia, Marco Ferrone, Sabrina Pricl, Giuditta Scialino, Elena Banfi

Journal:

Bioorganic & Medicinal Chemistry

Year:

2005

Language:

english

File:

PDF, 345 KB

english, 2005

34

To the nanoscale, and beyond!: Multiscale molecular modeling of polymer-clay nanocomposites

Giulio Scocchi, Paola Posocco, Andrea Danani, Sabrina Pricl, Maurizio Fermeglia

Journal:

Fluid Phase Equilibria

Year:

2007

Language:

english

File:

PDF, 1.02 MB

english, 2007

35

Many-scale molecular simulation for ABS–MMT nanocomposites: Upgrading of industrial scraps

Paolo Cosoli, Giulio Scocchi, Sabrina Pricl, Maurizio Fermeglia

Journal:

Microporous and Mesoporous Materials

Year:

2008

Language:

english

File:

PDF, 1.05 MB

english, 2008

36

Design, synthesis, and preliminary in vitro and in silico antiviral activity of [4,7]phenantrolines and 1-oxo-1,4-dihydro-[4,7]phenantrolines against single-stranded positive-sense RNA genome viruses

Antonio Carta, Mario Loriga, Giuseppe Paglietti, Marco Ferrone, Maurizio Fermeglia, Sabrina Pricl, Tiziana Sanna, Cristina Ibba, Paolo La Colla, Roberta Loddo

Journal:

Bioorganic & Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 729 KB

english, 2007

37

Synthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P45014DM by molecular docking and MM/PBSA method

Daniele Zampieri, Maria Grazia Mamolo, Luciano Vio, Elena Banfi, Giuditta Scialino, Maurizio Fermeglia, Marco Ferrone, Sabrina Pricl

Journal:

Bioorganic & Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 1.31 MB

english, 2007

38

Antimicrobial and cytotoxic arylazoenamines. Part III: Antiviral activity of selected classes of arylazoenamines

Michele Tonelli, Vito Boido, Caterina Canu, Anna Sparatore, Fabio Sparatore, Maria Silvia Paneni, Maurizio Fermeglia, Sabrina Pricl, Paolo La Colla, Laura Casula, Cristina Ibba, David Collu, Roberta L

Journal:

Bioorganic & Medicinal Chemistry

Year:

2008

Language:

english

File:

PDF, 726 KB

english, 2008

39

Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations

Daniele Zampieri, Maria Grazia Mamolo, Erik Laurini, Maurizio Fermeglia, Paola Posocco, Sabrina Pricl, Elena Banfi, Giuditta Scialino, Luciano Vio

Journal:

Bioorganic & Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 3.65 MB

english, 2009

40

A 3D-pharmacophore model for σ2 receptors based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives

Erik Laurini, Daniele Zampieri, Maria Grazia Mamolo, Luciano Vio, Caterina Zanette, Chiara Florio, Paola Posocco, Maurizio Fermeglia, Sabrina Pricl

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 530 KB

english, 2010

41

Sodium montmorillonite silylation: Unexpected effect of the aminosilane chain length

Filomena Piscitelli, Paola Posocco, Radovan Toth, Maurizio Fermeglia, Sabrina Pricl, Giuseppe Mensitieri, Marino Lavorgna

Journal:

Journal of Colloid and Interface Science

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

42

Steady state simulation of energy production from biomass by molten carbonate fuel cells

Giulio Donolo, Giulio De Simon, Maurizio Fermeglia

Journal:

Journal of Power Sources

Year:

2006

Language:

english

File:

PDF, 269 KB

english, 2006

43

Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy

Radovan Toth, Alessandro Coslanich, Marco Ferrone, Maurizio Fermeglia, Sabrina Pricl, Stanislav Miertus, Emo Chiellini

Journal:

Year:

2004

Language:

english

File:

PDF, 529 KB

english, 2004

44

PET/PEN blends of industrial interest as barrier materials. Part I. Many-scale molecular modeling of PET/PEN blends

Maurizio Fermeglia, Paolo Cosoli, Marco Ferrone, Stefano Piccarolo, Giuseppe Mensitieri, Sabrina Pricl

Journal:

Year:

2006

Language:

english

File:

PDF, 500 KB

english, 2006

45

Scaling properties in the molecular structure of three-dimensional, nanosized phenylene-based dendrimers as studied by atomistic molecular dynamics simulations

Sabrina Pricl, Maurizio Fermeglia, Marco Ferrone, Andrea Asquini

Journal:

Year:

2003

Language:

english

File:

PDF, 1.52 MB

english, 2003

46

A perturbed hard sphere chain equation of state for applications to hydrofluorocarbons, hydrocarbons and their mixtures

Maurizio Fermeglia, Alberto Bertucco, Sonia Bruni

Journal:

Chemical Engineering Science

Year:

1998

Language:

english

File:

PDF, 175 KB

english, 1998

47

Multiphase multicomponent equilibria for mixtures containing polymers by the perturbation theory

Federica Favari, Alberto Bertucco, Nicola Elvassore, Maurizio Fermeglia

Journal:

Chemical Engineering Science

Year:

2000

Language:

english

File:

PDF, 280 KB

english, 2000

48

Development of an all-atoms force field from ab initio calculations for alternative refrigerants

Maurizio Fermeglia, Marco Ferrone, Sabrina Pricl

Journal:

Fluid Phase Equilibria

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

49

Computer simulation of nylon-6/organoclay nanocomposites: prediction of the binding energy

Maurizio Fermeglia, Marco Ferrone, Sabrina Pricl

Journal:

Fluid Phase Equilibria

Year:

2003

Language:

english

File:

PDF, 428 KB

english, 2003

50

Molecular dynamics simulations of real systems: application to chloro-fluoro-hydrocarbons and polymers

Maurizio Fermeglia, Sabrina Pricl

Journal:

Fluid Phase Equilibria

Year:

1999

Language:

english

File:

PDF, 264 KB

english, 1999

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