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1

Quantum-mechanical condensed matter simulations with CRYSTAL

Dovesi, Roberto, Erba, Alessandro, Orlando, Roberto, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Maschio, Lorenzo, Rérat, Michel, Casassa, Silvia, Baima, Jacopo, Salustro, Simone, Kirtman, Ber

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2018

Language:

english

File:

PDF, 6.38 MB

english, 2018

2

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, Migen Halo, Martin Schütz, Denis Usvyat

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 319 KB

english, 2008

3

Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

Cesare Pisani, Silvia Casassa, Piero Ugliengo

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 641 KB

english, 1996

4

Local MP2 periodic study of rare-gas crystals

Migen Halo, Silvia Casassa, Lorenzo Maschio, Cesare Pisani

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 186 KB

english, 2009

5

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Silvia Casassa, Claudio M. Zicovich-Wilson, Cesare Pisani

Journal:

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

Year:

2006

Language:

english

File:

PDF, 456 KB

english, 2006

6

Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

Silvia Casassa, Migen Halo, Lorenzo Maschio, Carla Roetti, Cesare Pisani

Journal:

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

Year:

2007

Language:

english

File:

PDF, 308 KB

english, 2007

7

A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, Migen Halo, Alessandro Erba

Journal:

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

Year:

2009

Language:

english

File:

PDF, 347 KB

english, 2009

8

Ab initio study of periodic ice surfaces containing HCl

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 250 KB

english, 2000

9

Energy Estimates for Local Chemical Processes in Condensed Matter

Cesare Pisani, Silvia Casassa

Journal:

Molecular Engineering

Year:

1997

Language:

english

File:

PDF, 220 KB

english, 1997

10

Molecular and cellular mechanisms involved in the Trypanosoma cruzi/host cell interplay

Patricia Silvia Romano, Juan Agustín Cueto, Ana Florencia Casassa, María Cristina Vanrell, Roberta A. Gottlieb, María Isabel Colombo

Journal:

Year:

2012

Language:

english

File:

PDF, 1.59 MB

english, 2012

11

Molecular and cellular mechanisms involved in the trypanosoma cruzi/host cell interplay

Patricia Silvia Romano, Juan Agustín Cueto, Ana Florencia Casassa, María Cristina Vanrell, Roberta A. Gottlieb, María Isabel Colombo

Journal:

Year:

2012

File:

PDF, 801 KB

2012

12

C RYSTAL14 : A program for the ab initio investigation of crystalline solids

Dovesi, Roberto, Orlando, Roberto, Erba, Alessandro, Zicovich-Wilson, Claudio M., Civalleri, Bartolomeo, Casassa, Silvia, Maschio, Lorenzo, Ferrabone, Matteo, De La Pierre, Marco, D'Arco, Philippe, No

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 2.25 MB

english, 2014

13

Investigation on the Decomposition Enthalpy of Novel Mixed Mg (1– x ) Zn x (BH 4 ) 2 Borohydrides by Means of Periodic DFT Calculations

Albanese, Elisa, Civalleri, Bartolomeo, Casassa, Silvia, Baricco, Marcello

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.13 MB

english, 2014

14

Electron correlation decides the stability of cubic versus hexagonal boron nitride

Halo, Migen, Pisani, Cesare, Maschio, Lorenzo, Casassa, Silvia, Schütz, Martin, Usvyat, Denis

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 447 KB

english, 2011

15

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

Erba, Alessandro, Casassa, Silvia, Maschio, Lorenzo, Pisani, Cesare

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 578 KB

english, 2009

16

System

Lamberti, Carlo, Groppo, Elena, Prestipino, Carmelo, Casassa, Silvia, Ferrari, Anna Maria, Pisani, Cesare, Giovanardi, Chiara, Luches, Paola, Valeri, Sergio, Boscherini, Federico

Journal:

Physical Review Letters

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

17

Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation

Casassa, Silvia, Demichelis, Raffaella

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.42 MB

english, 2012

18

Cryscor: a program for the post-Hartree–Fock treatment of periodic systems

Pisani, Cesare, Schütz, Martin, Casassa, Silvia, Usvyat, Denis, Maschio, Lorenzo, Lorenz, Marco, Erba, Alessandro

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.58 MB

english, 2012

19

Diffraction of helium on MgO(100) surface calculated from first-principles

Martinez-Casado, Ruth, Usvyat, Denis, Mallia, Giuseppe, Maschio, Lorenzo, Casassa, Silvia, Ellis, John, Schütz, Martin, Harrison, Nicholas M.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.08 MB

english, 2014

20

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

Erba, Alessandro, Pisani, Cesare, Casassa, Silvia, Maschio, Lorenzo, Schütz, Martin, Usvyat, Denis

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 676 KB

english, 2010

21

Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: An ab-initio study

Casassa, Silvia, Pisani, Cesare

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 987 KB

english, 2002

22

Electronic structure and morphology of MgO submonolayers at the Ag(001) surface: An ab initio model study

Ferrari, Anna M., Casassa, Silvia, Pisani, Cesare

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 434 KB

english, 2005

23

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

Maschio, Lorenzo, Usvyat, Denis, Manby, Frederick R., Casassa, Silvia, Pisani, Cesare, Schütz, Martin

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 147 KB

english, 2007

24

-quartz investigated by Compton scattering and ab initio simulations

Pisani, Cesare, Erba, Alessandro, Casassa, Silvia, Itou, Masayoshi, Sakurai, Yoshiharu

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 989 KB

english, 2011

25

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

Usvyat, Denis, Maschio, Lorenzo, Manby, Frederick R., Casassa, Silvia, Schütz, Martin, Pisani, Cesare

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 189 KB

english, 2007

26

Proton-ordered models of ordinary ice for quantum-mechanical studies

Casassa, Silvia, Ugliengo, Piero, Pisani, Cesare

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 628 KB

english, 1997

27

Ab initio study of HCl and HF interaction with crystalline ice. I. Physical adsorption

Bussolin, Giovanni, Casassa, Silvia, Pisani, Cesare, Ugliengo, Piero

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 513 KB

english, 1998

28

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

Martinez-Casado, Ruth, Usvyat, Denis, Maschio, Lorenzo, Mallia, Giuseppe, Casassa, Silvia, Ellis, John, Schütz, Martin, Harrison, Nicholas M.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 496 KB

english, 2014

29

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

Erba, Alessandro, Casassa, Silvia, Dovesi, Roberto, Maschio, Lorenzo, Pisani, Cesare

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 375 KB

english, 2009

30

Structural, Electronic, Vibrational and Topological Analysis of Single-Walled Zinc Oxide Nanotubes

Marana, Naiara L, Casassa, Silvia, Longo, Elson, Sambrano, Julio Ricardo

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 6.15 MB

english, 2016

31

Calibration of 57 Fe Mössbauer constants by first principles.

Casassa, Silvia, Ferrari, Anna Maria

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 858 KB

english, 2016

32

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

Casassa, Silvia, Erba, Alessandro, Baima, Jacopo, Orlando, Roberto

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 679 KB

english, 2015

33

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

Musso, Federico, Casassa, Silvia, Corno, Marta, Ugliengo, Piero

Journal:

Structural Chemistry

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

34

Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

Marana, Naiara Letícia, Casassa, Silvia Maria, Sambrano, Julio Ricardo

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

35

Adsorption of NH 3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study

Marana, Naiara L., Casassa, Silvia M., Sambrano, Julio R.

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 6.41 MB

english, 2017

36

CH 3 -tagged Bis(pyrazolato)-based CPs and MOFs: An Experimental and Theoretical Insight

Mosca, Nello, Vismara, Rebecca, Fernandes, José A., Casassa, Silvia, Domasevitch, Konstantin V., Bailon-Garcia, Esther, Maldonado-Hodar, Francisco J., Pettinari, Claudio, GALLI, SIMONA

Journal:

Crystal Growth & Design

Year:

2017

Language:

english

File:

PDF, 2.21 MB

english, 2017

37

IR Spectral Fingerprint of Carbon Monoxide in Interstellar Water Ice Models

Zamirri, Lorenzo, Casassa, Silvia, Rimola, Albert, Segado-Centellas, Mireia, Ceccarelli, Cecilia, Ugliengo, Piero

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2018

Language:

english

File:

PDF, 4.02 MB

english, 2018

38

A Quantum-Mechanical investigation of Oxygen Vacancy and Copper Doping in the Orthorhombic CaSnO 3 Perovskite

Maul, Jefferson, do Santos, Ieda, Sambrano, Julio R., Casassa, Silvia, Erba, Alessandro

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 4.03 MB

english, 2018

39

Investigation on the interconversion from DMF-solvated to unsolvated copper( ii ) pyrazolate coordination polymers

Di Nicola, Corrado, Tombesi, Alessia, Moroni, Marco, Vismara, Rebecca, Marchetti, Fabio, Pettinari, Riccardo, Nardo, Luca, Vesco, Guglielmo, Galli, Simona, Casassa, Silvia, Pandolfo, Luciano, Pettinar

Journal:

Year:

2020

File:

PDF, 2.70 MB

2020

40

The Key Role of Defects in Thermoelectric Performance of TiMSn(M = Ni, Pd, Pt) Half-Heusler Alloys

Dasmahapatra, Atreyi, Daga, Loredana Edith, Karttunen, Antti J., Maschio, Lorenzo, Casassa, Silvia

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 1.89 MB

2020

41

AlGaN double-walled nanotubes as ammonia gas sensor

Marana, Naiara L., Pinhal, Giovanne B., Casassa, Silvia, Sambrano, Julio R.

Journal:

Journal of Solid State Chemistry

Year:

2020

File:

PDF, 1.45 MB

2020