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1

Periodic DFT modeling of bulk and surface properties of MgCl2

Credendino, Raffaele, Busico, Vincenzo, Causà, Mauro, Barone, Vincenzo, Budzelaar, Peter H. M., Zicovich-Wilson, Claudio

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

2

Computational studies of the reaction of the hydroxyl radical with hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs)

Giovanni Fontana, Mauro Causà, Valentina Gianotti, Giuseppe Marchionni

Journal:

Journal of Fluorine Chemistry

Year:

2001

Language:

english

File:

PDF, 165 KB

english, 2001

3

A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler–Natta catalysts – 1: TiCl4 adsorption on MgCl2 crystal surfaces

Maddalena D’Amore, Raffaele Credendino, Peter H.M. Budzelaar, Mauro Causá, Vincenzo Busico

Journal:

Journal of Catalysis

Year:

2012

Language:

english

File:

PDF, 713 KB

english, 2012

4

Density functional theory in periodic systems using local Gaussian basis sets

Michael D. Towler, Ales Zupan, Mauro Causà

Journal:

Computer Physics Communications

Year:

1996

Language:

english

File:

PDF, 1.36 MB

english, 1996

5

Periodic DFT Study of the Pt(111): A p(1×1) Atomic Oxygen Interaction with the Surface

Kokalj, Anton, Lesar, Antonija, Hodošček, Milan, Causà, Mauro

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 291 KB

english, 1999

6

Periodic Hartree-Fock study of a weakly bonded layer structure: Brucite Mg(OH

D’Arco, Philippe, Causà, Mauro, Roetti, Carla, Silvi, Bernard

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 438 KB

english, 1993

7

A theoretical study of stability, electronic, and optical properties of GeC and SnC

Pandey, Ravindra, Rérat, Michel, Darrigan, Clovis, Causà, Mauro

Journal:

Journal of Applied Physics

Year:

2000

Language:

english

File:

PDF, 295 KB

english, 2000

8

The VN 3 H Defect in Diamond: A Quantum-Mechanical Characterization

Gentile, Francesco Silvio, Salustro, Simone, Causa', Mauro, Erba, Alessandro, Carbonniere, Philippe, Dovesi, Roberto

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 8.19 MB

english, 2017

9

Theoretical analysis of the structures of titanium dioxide crystals

Fahmi, Adil, Minot, Christian, Silvi, Bernard, Causá, Mauro

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 344 KB

english, 1993

10

Periodic density functional theory study of Pt(111): surface features of slabs of different thicknesses

Kokalj, Anton, Causà, Mauro

Journal:

Journal of Physics Condensed Matter

Year:

1999

Language:

english

File:

PDF, 1.15 MB

english, 1999

11

Structure and ESR features of a radiation-induced radical in α-glycine crystals

Vincenzo Barone, Mauro Causà

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 586 KB

english, 2008

12

Density–Functional LCAO calculations for solids: Comparison between Hartree–Fock and Kohn–Sham structural properties

Mauro Causá, Aleš Zupan

Journal:

International Journal of Quantum Chemistry

Year:

1994

Language:

english

File:

PDF, 612 KB

english, 1994

13

A comparison between the absorption properties of the regular and Fs-defected MgO (100) surface

Giovanni Barcaro, Mauro Causà, Alessandro Fortunelli

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 342 KB

english, 2007

14

Density functional LCAO calculations of periodic systems. Effect of an ‘a posteriori’ correction of the Hartree-Fock energy on the physical properties of ionic sulfur compounds

Albert Lichanot, Mohammadou Merawa, Mauro Causà

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 514 KB

english, 1995

15

The oxidized soot surface: Theoretical study of desorption mechanisms involving oxygenated functionalities and comparison with temperature programed desorption experiments

Barco, Gianluca, Maranzana, Andrea, Ghigo, Giovanni, Causà, Mauro, Tonachini, Glauco

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 551 KB

english, 2006

16

Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS

Levi, Gianluca, Senneca, Osvalda, Causà, Mauro, Salatino, Piero, Lacovig, Paolo, Lizzit, Silvano

Journal:

Year:

2015

Language:

english

File:

PDF, 2.80 MB

english, 2015

17

Competition between Polar and Centrosymmetric Packings in Molecular Crystals: Analysis of Actual and Virtual Structures

Centore, Roberto, Fusco, Sandra, Capone, Fabio, Causà, Mauro

Journal:

Crystal Growth & Design

Year:

2016

Language:

english

File:

PDF, 2.31 MB

english, 2016

18

Translating microscopic molecular motion into macroscopic body motion: reversible self-reshaping in the solid state transition of an organic crystal

Centore, Roberto, Causà, Mauro

Journal:

Crystal Growth & Design

Year:

2018

Language:

english

File:

PDF, 1.05 MB

english, 2018

19

Series of O , N , O -Tridentate Ligands Zinc(II) Complexes with High Solid-State Photoluminescence Quantum Yield

Borbone, Fabio, Caruso, Ugo, Causà, Mauro, Fusco, Sandra, Panunzi, Barbara, Roviello, Antonio, Shikler, Rafi, Tuzi, Angela

Journal:

European Journal of Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 979 KB

english, 2014

20

N 2 positively charged defects in diamond. A Quantum Mechanical investigation of the structural, electronic, EPR and vibrational properties.

Di Palma, Giulio, Gentile, Francesco Silvio, Lacivita, Valentina, Mackrodt, William, Causa', Mauro, Dovesi, Roberto

Journal:

Journal of Materials Chemistry C

Year:

2020

Language:

english

File:

PDF, 2.75 MB

english, 2020

21

Structural Characterization of Siliceous Spicules from Marine Sponges

Croce, Gianluca, Frache, Alberto, Milanesio, Marco, Marchese, Leonardo, Causà, Mauro, Viterbo, Davide, Barbaglia, Alessia, Bolis, Vera, Bavestrello, Giorgio, Cerrano, Carlo, Benatti, Umberto, Pozzolin

Journal:

Biophysical Journal

Year:

2004

Language:

english

File:

PDF, 326 KB

english, 2004

22

Aromatic Hydrocarbon Nitration under Tropospheric and Combustion Conditions. A Theoretical Mechanistic Study

Ghigo, Giovanni, Causà, Mauro, Maranzana, Andrea, Tonachini, Glauco

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 334 KB

english, 2006

23

Actual and virtual structures in molecular crystals

Causà, Mauro, Centore, Roberto

Journal:

Year:

2017

Language:

english

File:

PDF, 860 KB

english, 2017

24

Density-gradient analysis for density functional theory: Application to atoms

Aleš Zupan, John P. Perdew, Kieron Burke, Mauro Causà

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 281 KB

english, 1997

25

Perylene diimides functionalized with N-thiadiazole substituents: Synthesis and electronic properties in OFET devices

Roberto Centore, Laura Ricciotti, Antonio Carella, Antonio Roviello, Mauro Causà, Mario Barra, Francesca Ciccullo, Antonio Cassinese

Journal:

Organic Electronics

Year:

2012

Language:

english

File:

PDF, 1.72 MB

english, 2012

26

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

Maranzana, Andrea, Giordana, Anna, Indarto, Antonius, Tonachini, Glauco, Barone, Vincenzo, Causà, Mauro, Pavone, Michele

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.17 MB

english, 2013

27

Compared electron charge densities for the series of solid phosphide compounds; an ab initio study

Lichanot, Albert, Causà, Mauro

Journal:

Journal of Physics Condensed Matter

Year:

1997

Language:

english

File:

PDF, 157 KB

english, 1997

28

Effects of molecular dynamics and solvation on the electronic structure of molecular probes

Pasquale Caruso, Mauro Causà, Paola Cimino, Orlando Crescenzi, Maddalena D’Amore, Roberto Improta, Michele Pavone, Nadia Rega

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 588 KB

english, 2012

29

Metal Defects in HKUST-1 MOF Revealed by Vibrational Spectroscopy: A Combined Quantum Mechanical and Experimental Study

Gentile, Francesco Silvio, Pannico, Marianna, Causa', Mauro, Mensitieri, Giuseppe, Di Palma, Giulio, Scherillo, Giuseppe, Musto, Pellegrino

Journal:

Journal of Materials Chemistry A

Year:

2020

File:

PDF, 2.46 MB

2020

30

Atoms and bonds in molecules and chemical explanations

Causá, Mauro, Savin, Andreas, Silvi, Bernard

Journal:

Foundations of Chemistry

Year:

2014

Language:

english

File:

PDF, 682 KB

english, 2014

31

Six questions on topology in theoretical chemistry

Ayers, Paul L., Boyd, Russell J., Bultinck, Patrick, Caffarel, Michel, Carbó-Dorca, Ramon, Causá, Mauro, Cioslowski, Jerzy, Contreras-Garcia, Julia, Cooper, David L., Coppens, Philip, Gatti, Carlo, Gr

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 603 KB

english, 2015

32

Border Reactivity of Polycyclic Aromatic Hydrocarbons and Soot Platelets Toward Ozone. A Theoretical Study

Giordana, Anna, Maranzana, Andrea, Ghigo, Giovanni, Causà, Mauro, Tonachini, Glauco

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.40 MB

english, 2011

33

Strong Metal-Support Interactions of TiN- and TiO 2 -Nickel Nanocomposite Catalysts

Gage, Samuel H., Ngo, Chilan, Molinari, Valerio, Causà, Mauro, Richards, Ryan M., Gentile, Francesco Silvio, Pylypenko, Svitlana, Esposito, Davide

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 2.29 MB

english, 2017

34

Soot Platelets and PAHs with an Odd Number of Unsaturated Carbon Atoms and π Electrons: Theoretical Study of Their Spin Properties and Interaction with Ozone

Giordana, Anna, Maranzana, Andrea, Ghigo, Giovanni, Causà, Mauro, Tonachini, Glauco

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 282 KB

english, 2008

35

First-principles study of stability, band structure, and optical properties of the ordered Ge[sub 0.50]Sn[sub 0.50] alloy

Pandey, Ravindra, Rérat, Michel, Causà, Mauro

Journal:

Applied Physics Letters

Year:

1999

Language:

english

File:

PDF, 231 KB

english, 1999

36

Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides

Levi, Gianluca, Causà, Mauro, Lacovig, Paolo, Salatino, Piero, Senneca, Osvalda

Journal:

Year:

2017

Language:

english

File:

PDF, 1.52 MB

english, 2017

37

Maximum Probability Domains in the Solid-State Structures of the Elements: the Diamond Structure

Mauro Causà, Prof. Dr. Andreas Savin

Journal:

Zeitschrift für anorganische und allgemeine Chemie

Year:

2011

Language:

english

File:

PDF, 172 KB

english, 2011

38

Orthogonal H-bonding synthons, actual and virtual structures in molecular crystals: a case study

Centore, Roberto, Causà, Mauro, Cerciello, Francesca, Capone, Fabio, Fusco, Sandra

Journal:

Year:

2014

Language:

english

File:

PDF, 1.60 MB

english, 2014

39

Ozone Interaction with Polycyclic Aromatic Hydrocarbons and Soot in Atmospheric Processes: Theoretical Density Functional Study by Molecular and Periodic Methodologies

Maranzana, Andrea, Serra, Giovanni, Giordana, Anna, Tonachini, Glauco, Barco, Gianluca, Causà, Mauro

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 435 KB

english, 2005

40

Surface Investigation and Morphological Analysis of Structurally Disordered MgCl 2 and MgCl 2 /TiCl 4 Ziegler–Natta Catalysts

D’Amore, Maddalena, Thushara, K. S., Piovano, Alessandro, Causà, Mauro, Bordiga, Silvia, Groppo, Elena

Journal:

Year:

2016

Language:

english

File:

PDF, 1.99 MB

english, 2016

41

Soot inception: A DFT study of Ï and Ï dimerization of resonantly stabilized aromatic radicals

Gentile, Francesco Silvio, Picca, Francesca, De Falco, Gianluigi, Commodo, Mario, Minutolo, Patrizia, CausÃ , Mauro, D'Anna, Andrea

Journal:

Year:

2020

File:

PDF, 1.03 MB

2020

42

Maximum Probability Domains in Crystals: The Rock-Salt Structure

Causà, Mauro, Savin, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.31 MB

english, 2011

43

Color Tuning and Noteworthy Photoluminescence Quantum Yields in Crystalline Mono-/Dinuclear Zn II Complexes

Argeri, Mario, Borbone, Fabio, Caruso, Ugo, Causà, Mauro, Fusco, Sandra, Panunzi, Barbara, Roviello, Antonio, Shikler, Rafi, Tuzi, Angela

Journal:

European Journal of Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 6.96 MB

english, 2014

44

An ab initio Hartree—Fock study of electronic and structural properties of MgH2

Isabelle Baraille, Claude Pouchan, Mauro Causa, Cesare Pisani

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 643 KB

english, 1994

45

Bottom-Up Approach to Innovative Memory Devices: I. Intrinsic and Environmental Effects on the Molecular Component

Pino, Ilaria, Sementa, Luca, Causà, Mauro, Barone, Vincenzo

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.47 MB

english, 2008

46

Hierarchy of intermolecular interactions and selective topochemical reactivity in different polymorphs of fused-ring heteroaromatics

Centore, Roberto, Borbone, Fabio, Carella, Antonio, Causà, Mauro, Fusco, Sandra, Gentile, Francesco Silvio, Parisi, Emmanuele

Journal:

Crystal Growth & Design

Year:

2019

File:

PDF, 804 KB

2019

47

Ionicity in silica

SILVI, BERNARD, D'ARCO, PHILIPPE, CAUSÀ, MAURO

Journal:

Year:

1991

File:

PDF, 261 KB

1991

48

The high-pressure phase transitions of silicon and gallium nitride: a comparative study of Hartree - Fock and density functional calculations

Pandey, Ravindra, Causa', Mauro, Harrison, Nicholas M, Seel, Max

Journal:

Journal of Physics Condensed Matter

Year:

1996

Language:

english

File:

PDF, 146 KB

english, 1996

49

Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach

Giuseppe Brancato, Nadia Rega, Mauro Causà, Vincenzo Barone

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 397 KB

english, 2008

50

Modeling Soot and Its Functionalization under Atmospheric or Combustion Conditions by Density Functional Theory within Molecular (Polycyclic-Aromatic-Hydrocarbon-like) and Periodic Methodologies

Ghigo, Giovanni, Maranzana, Andrea, Tonachini, Glauco, Zicovich-Wilson, Claudio M., Causà, Mauro

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 311 KB

english, 2004

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