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1

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Giannozzi, Paolo, Baroni, Stefano, Bonini, Nicola, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Chiarotti, Guido L, Cococcioni, Matteo, Dabo, Ismaila

Journal:

Journal of Physics Condensed Matter

Year:

2009

Language:

english

File:

PDF, 1.12 MB

english, 2009

2

Advanced capabilities for materials modelling with Quantum ESPRESSO

Andreussi, Oliviero, Brumme, Thomas, Bunau, Oana, Buongiorno Nardelli, Marco, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Cococcioni, Matteo, Colonna, Nicola, Carnimeo, Ivan, D

Journal:

Journal of Physics Condensed Matter

Year:

2017

Language:

english

File:

PDF, 2.03 MB

english, 2017

3

method

Cococcioni, Matteo, de Gironcoli, Stefano

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 651 KB

english, 2005

4

Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments

Khare, Ankur, Himmetoglu, Burak, Johnson, Melissa, Norris, David J., Cococcioni, Matteo, Aydil, Eray S.

Journal:

Journal of Applied Physics

Year:

2012

Language:

english

File:

PDF, 1.75 MB

english, 2012

5

Koopmans’ condition for density-functional theory

Dabo, Ismaila, Ferretti, Andrea, Poilvert, Nicolas, Li, Yanli, Marzari, Nicola, Cococcioni, Matteo

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 545 KB

english, 2010

6

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Quasiparticle Self-Consistent GW Method for the Spectral Properties of Complex Materials

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 875 KB

english, 2014

7

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Probing Strongly Correlated Materials in Non-equilibrium: Basic Concepts and Possible Future Trends in First Principle Approaches

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

8

Erratum: “Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments” [J. Appl. Phys. 111, 083707 (2012)]

Khare, Ankur, Himmetoglu, Burak, Johnson, Melissa, J. Norris, David, Cococcioni, Matteo, Aydil, Eray S.

Journal:

Journal of Applied Physics

Year:

2012

Language:

english

File:

PDF, 295 KB

english, 2012

9

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 ||

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 8.55 MB

english, 2014

10

Hubbard parameters from density-functional perturbation theory

Timrov, Iurii, Marzari, Nicola, Cococcioni, Matteo

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 362 KB

english, 2018

11

The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M = Fe, Mn, Co, Ni

Fei Zhou, Matteo Cococcioni, Kisuk Kang, Gerbrand Ceder

Journal:

Electrochemistry Communications

Year:

2004

Language:

english

File:

PDF, 279 KB

english, 2004

12

H2S adsorption by Ag and Cu ion exchanged faujasites

Parveen Kumar, Chun-Yi Sung, Oki Muraza, Matteo Cococcioni, Saleh Al Hashimi, Alon McCormick, Michael Tsapatsis

Journal:

Microporous and Mesoporous Materials

Year:

2011

Language:

english

File:

PDF, 934 KB

english, 2011

13

Spin states and hyperfine interactions of iron incorporated in MgSiO3 post-perovskite

Yonggang G. Yu, Han Hsu, Matteo Cococcioni, Renata M. Wentzcovitch

Journal:

Earth and Planetary Science Letters

Year:

2012

Language:

english

File:

PDF, 923 KB

english, 2012

14

The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite

Han Hsu, Koichiro Umemoto, Matteo Cococcioni, Renata M. Wentzcovitch

Journal:

Physics of the Earth and Planetary Interiors

Year:

2011

Language:

english

File:

PDF, 942 KB

english, 2011

15

Extended DFT + U + V method with on-site and inter-site electronic interactions

Leiria Campo Jr, Vivaldo, Cococcioni, Matteo

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 430 KB

english, 2010

16

A DFT study on multivalent cation-exchanged Y zeolites as potential selective adsorbent for H2S

Sung, Chun-Yi, Al Hashimi, Sale, McCormick, Alon, Cococcioni, Matteo, Tsapatsis, Michael

Journal:

Microporous and Mesoporous Materials

Year:

2013

Language:

english

File:

PDF, 885 KB

english, 2013

17

fayalite: Comparison of LDA and GGA results

Cococcioni, Matteo, Dal Corso, Andrea, de Gironcoli, Stefano

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 542 KB

english, 2003

18

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

Scherlis, Damián A., Fattebert, Jean-Luc, Gygi, François, Cococcioni, Matteo, Marzari, Nicola

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 598 KB

english, 2006

19

Electronic-Enthalpy Functional for Finite Systems Under Pressure

Cococcioni, Matteo, Mauri, Francesco, Ceder, Gerbrand, Marzari, Nicola

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 213 KB

english, 2005

20

Density Functional Theory Study on the Adsorption of H 2 S and Other Claus Process Tail Gas Components on Copper- and Silver-Exchanged Y Zeolites

Sung, Chun-Yi, Al Hashimi, Saleh, McCormick, Alon, Tsapatsis, Michael, Cococcioni, Matteo

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 6.13 MB

english, 2012

21

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

Himmetoglu, Burak, Floris, Andrea, de Gironcoli, Stefano, Cococcioni, Matteo

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 2.14 MB

english, 2014

22

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Dynamical Mean Field Theory-Based Electronic Structure Calculations for Correlated Materials

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 782 KB

english, 2014

23

First-principles study of electronic and structural properties of CuO

Himmetoglu, Burak, Wentzcovitch, Renata M., Cococcioni, Matteo

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 407 KB

english, 2011

24

Role of electronic localization in the phosphorescence of iridium sensitizing dyes

Himmetoglu, Burak, Marchenko, Alex, Dabo, Ismaïla, Cococcioni, Matteo

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.01 MB

english, 2012

25

Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals

Ferretti, Andrea, Dabo, Ismaila, Cococcioni, Matteo, Marzari, Nicola

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 536 KB

english, 2014

26

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Optical Response of Extended Systems Using Time-Dependent Density Functional Theory

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 516 KB

english, 2014

27

Simulation of Heme Using DFT + U: A Step toward Accurate Spin-State Energetics

Scherlis, Damián A., Cococcioni, Matteo, Sit, Patrick, Marzari, Nicola

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 238 KB

english, 2007

28

β-Scission of Olefins on Acidic Zeolites: A Periodic PBE-D Study in H-ZSM-5

Mazar, Mark N., Al-Hashimi, Saleh, Cococcioni, Matteo, Bhan, Aditya

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 4.35 MB

english, 2013

29

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Electronic and Optical Properties of Dye-Sensitized TiO2 Interfaces

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 1.43 MB

english, 2014

30

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Gas-Phase Valence-Electron Photoemission Spectroscopy Using Density Functional Theory

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 1.09 MB

english, 2014

31

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Piecewise Linearity and Spectroscopic Properties from Koopmans-Compliant Functionals

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 781 KB

english, 2014

32

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 669 KB

english, 2014

33

Realistic Quantitative Descriptions of Electron Transfer Reactions: Diabatic Free-Energy Surfaces from First-Principles Molecular Dynamics

Sit, P. H.-L., Cococcioni, Matteo, Marzari, Nicola

Journal:

Physical Review Letters

Year:

2006

Language:

english

File:

PDF, 561 KB

english, 2006

34

Perovskite

Hsu, Han, Blaha, Peter, Cococcioni, Matteo, Wentzcovitch, Renata M.

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 543 KB

english, 2011

35

Publisher's Note: First-principles study of electronic and structural properties of CuO [Phys. Rev. B 84 , 115108 (2011)]

Himmetoglu, Burak, Wentzcovitch, Renata M., Cococcioni, Matteo

Journal:

Physical Review B

Year:

2011

File:

PDF, 22 KB

2011

36

First principles calculation of the electronic properties and lattice dynamics of Cu2ZnSn(S1−xSex)4

Khare, Ankur, Himmetoglu, Burak, Cococcioni, Matteo, Aydil, Eray S.

Journal:

Journal of Applied Physics

Year:

2012

Language:

english

File:

PDF, 2.44 MB

english, 2012

37

Searching for high magnetization density in bulk Fe: the new metastable Fe 6 phase

Umemoto, Koichiro, Himmetoglu, Burak, Wang, Jian-Ping, Wentzcovitch, Renata M, Cococcioni, Matteo

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

38

[Topics in Current Chemistry] First Principles Approaches to Spectroscopic Properties of Complex Materials Volume 347 || Spin Excitations in Solids from Many-Body Perturbation Theory

Di Valentin, Cristiana, Botti, Silvana, Cococcioni, Matteo

Year:

2014

Language:

english

File:

PDF, 1.01 MB

english, 2014

39

Thermoelasticity of Fe 2+ -bearing bridgmanite

Shukla, Gaurav, Wu, Zhongqing, Hsu, Han, Floris, Andrea, Cococcioni, Matteo, Wentzcovitch, Renata M.

Journal:

Geophysical Research Letters

Year:

2015

Language:

english

File:

PDF, 705 KB

english, 2015

40

SPIE Proceedings [SPIE SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring - San Diego, California, USA (Sunday 7 March 2010)] Sensors and Smart Structures Technologies for Civil, Mechanical, and Aerospace Systems 2010 - Structural phase transition path-following and stable phase scouting through a coupled DFT-BFB algorithm

Ghosh, Dipta Bhanu, Tomizuka, Masayoshi, Cococcioni, Matteo, Elliott, Ryan S.

Year:

2010

Language:

english

File:

PDF, 835 KB

english, 2010

41

Thermoelasticity of Fe 3+ - and Al-bearing bridgmanite: Effects of iron spin crossover

Shukla, Gaurav, Cococcioni, Matteo, Wentzcovitch, Renata M.

Journal:

Geophysical Research Letters

Year:

2016

Language:

english

File:

PDF, 1.61 MB

english, 2016

42

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

Mann, Gregory W., Lee, Kyuho, Cococcioni, Matteo, Smit, Berend, Neaton, Jeffrey B.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.02 MB

english, 2016

43

DFT calculation and experimental investigation of Mn doping effect in Fe 16 N 2

Jiang, Yanfeng, Himmetoglu, Burak, Cococcioni, Matteo, Wang, Jian-Ping

Journal:

Year:

2016

Language:

english

File:

PDF, 3.15 MB

english, 2016

44

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

Odlyzko, Michael L., Himmetoglu, Burak, Cococcioni, Matteo, Mkhoyan, K. Andre

Journal:

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Year:

2016

Language:

english

File:

PDF, 3.70 MB

english, 2016

45

study of stoichiometric and defective

Ricca, Chiara, Timrov, Iurii, Cococcioni, Matteo, Marzari, Nicola, Aschauer, Ulrich

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 1.68 MB

english, 2019

46

Inflammatory bowel diseases, the hygiene hypothesis and the other side of the microbiota: Parasites and fungi

Panelli, Simona, Epis, Sara, Cococcioni, Lucia, Perini, Matteo, Paroni, Moira, Bandi, Claudio, Drago, Lorenzo, Zuccotti, Gian Vincenzo

Journal:

Pharmacological Research

Year:

2020

File:

PDF, 3.02 MB

2020