» publications

2023

Enrico Drigo, Maria Grazia Izzo, and Stefano Baroni, Heat conductivity from energy-density fluctuations, J. Chem. Phys. 159, 184107 (2023).

Pietro Biasin, Mandana Safari, Elena Ghidorsi, Stefania Baronio, Mattia Scardamaglia, Alexei Preobrajenski, Stefano de Gironcoli, Stefano Baroni, and Erik Vesselli, From borophene polymorphs towards a single honeycomb borophane phase: reduction of hexagonal boron layers on Al(111), Nanoscale 15, 18407-18414 (2023).

Enrico Drigo and Stefano Baroni, Seebeck coefficient of liquid water from equilibrium molecular dynamics, J. Chem. Th. Comput. 19, 8855-8860 (2023).

Paolo Pegolo, Stefano Baroni, and Federico Grasselli, Self-interaction and transport of solvated electrons in molten salts, J. Chem. Phys. 159, 094116 (2023).

Vikram Gavini, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, Francois Gygi, Andris Gulans, John M. Herbert, Sebastian Kokott, Thomas D. Kuehne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E. Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schutt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L. Windus, Qimen Xu, Victor W-Z Yu, and D. Perez, Roadmap on electronic structure codes in the exascale era, Model. Simul. Mater. Sci. Eng. 31, 063301 (2023).

Alfredo Fiorentino, Paolo Pegolo, and Stefano Baroni, Hydrodynamic finite-size scaling of the thermal conductivity in glasses, npj Comput. Mater. 9, 157 (2023).

Ivan Carnimeo, Fabio Affinito, Stefano Baroni, Oscar Baseggio, Laura Bellentani, Riccardo Bertossa, Pietro Davide Delugas, Fabrizio Ferrari Ruffino, Sergio Orlandini, Filippo Spiga, and Paolo Giannozzi, Quantum ESPRESSO: one further step toward the exascale, J. Chem. Th. Comput. 19, 6992-7006 (2023).

Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Iurii Timrov, and Stefano Baroni, First-principles study of the gap in the spin excitation spectrum of the cri3 honeycomb ferromagnet, Phys. Rev. B 107, L220410 (2023).

Pietro Delugas, Oscar Baseggio, Iurii Timrov, Stefano Baroni, and Tommaso Gorni, Magnon-phonon interactions enhance the gap at the dirac point in the spin-wave spectra of cri3 two-dimensional magnets, Phys. Rev. B 107, 214452 (2023).

Alfredo Fiorentino and Stefano Baroni, From Green-Kubo to the full boltzmann kinetic approach to heat transport in crystals and glasses, Phys. Rev. B 107, 054311 (2023).

2022

Mandana Safari, Erik Vesselli, Stefano de Gironcoli, and Stefano Baroni, Growing borophene on metal substrates: a theoretical study of the role of oxygen on Al(111), Phys. Rev. Mat. 6, 115801 (2022).

Stefano Baroni, Stochastic perturbation theory: a prequel to the reptation quantum monte carlo method, Phys. Rev. A 106, 052212 (2022).

Tommaso Gorni, Oscar Baseggio, Pietro Delugas, Stefano Baroni, and Iurii Timrov, Turbomagnon - a code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Comp. Phys. Commun. 280, 108500 (2022).

Paolo Pegolo, Stefano Baroni, and Federico Grasselli, Topology, oxidation states, and charge transport in ionic conductors, Ann. Phys. (Berl.) 534, 2200123 (2022).

Loris Ercole, Riccardo Bertossa, Sebastiano Bisacchi, and Stefano Baroni, Sportran: a code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series, Comp. Phys. Commun. 280, 108470 (2022).

Cesare Malosso, Linfeng Zhang, Roberto Car, Stefano Baroni, and Davide Tisi, Viscosity in water from first-principles and deep-neural-network simulations, npj Comput. Mater. 8, 139 (2022).

Paolo Pegolo, Stefano Baroni, and Federico Grasselli, Temperature- and vacancy-concentration-dependence of heat transport in li₃clo from multi-method numerical simulations, npj Comput. Mater. 8, 24 (2022).

2021

Davide Tisi, Linfeng Zhang, Riccardo Bertossa, Han Wang, Roberto Car, and Stefano Baroni, Heat transport in liquid water from first-principles and deep neural network simulations, Phys. Rev. B 104, 224202 (2021).

Lars Stixrude, Stefano Baroni, and Federico Grasselli, Thermal and tidal evolution of uranus with a growing frozen core, Planet. Sci. J. 2, 222 (2021).

Aris Marcolongo, Riccardo Bertossa, Davide Tisi, and Stefano Baroni, Qeheat: an open-source energy flux calculator for the computation of heat-transport coefficients from first principles, Comp. Phys. Commun. 269, 108090 (2021).

Federico Grasselli and Stefano Baroni, Invariance principles in the theory and computation of transport coefficients, Eur. Phys. J. B 94, 160 (2021).

Pamela R. Denish, Julie-Anne Fenger, Randall Powers, Gregory T. Sigurdson, Luca Grisanti, Kathryn G. Guggenheim, Sara Laporte, Julia Li, Tadao Kondo, Alessandra Magistrato, Micheal P. Moloney, Mary Riley, Mariami Rusishvili, Neda Ahmadiani, Stefano Baroni, Olivier Dangles, Monica Giusti, Thomas M. Collins, John Didzbalis, Kumi Yoshida, Justin B. Siegel, and Rebecca J. Robbins, Discovery of a natural cyan blue: a unique food-sourced anthocyanin could replace synthetic brilliant blue, Sci. Adv. 7, eabe7871 (2021).

2020

Paolo Pegolo, Federico Grasselli, and Stefano Baroni, Oxidation states, thouless' pumps, and nontrivial ionic transport in nonstoichiometric electrolytes, Phys. Rev. X 10, 041031 (2020).

Oleksandr Motornyi, Nathalie Vast, Iurii Timrov, Oscar Baseggio, Stefano Baroni, and Andrea Dal Corso, Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method, Phys. Rev. B 102, 035156 (2020).

Federico Grasselli, Lars Stixrude, and Stefano Baroni, Heat and charge transport in h₂o at ice-giant conditions from ab initio molecular dynamics simulations, Nat. Commun. 11, 3605 (2020).

Jacopo Marcheselli, Denis Chateau, Frederic Lerouge, Patrice Baldeck, Chantal Andraud, Stephane Parola, Stefano Baroni, Stefano Corni, Marco Garavelli, and Ivan Rivalta, Simulating plasmon resonances of gold nanoparticles with bipyramidal shapes by boundary element methods, J. Chem. Th. Comput. 16, 3807-3815 (2020).

Aris Marcolongo, Loris Ercole, and Stefano Baroni, Gauge fixing for heat-transport simulations, J. Chem. Th. Comput. 16, 3352-3362 (2020).

Paolo Giannozzi, Oscar Baseggio, Pietro Bonfa, Davide Brunato, Roberto Car, Ivan Carnimeo, Carlo Cavazzoni, Stefano de Gironcoli, Pietro Delugas, Fabrizio Ferrari Ruffino, Andrea Ferretti, Nicola Marzari, Iurii Timrov, Andrea Urru, and Stefano Baroni, Quantum ESPRESSO toward the exascale, J. Chem. Phys. 152, 154105 (2020).

2019

Federico Grasselli and Stefano Baroni, Topological quantization and gauge invariance of charge transport in liquid insulators, Nat. Phys. 15, 967-972 (2019).

Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio, and Stefano Baroni, Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach, Nat. Commun. 10, 3853 (2019).

Riccardo Bertossa, Federico Grasselli, Loris Ercole, and Stefano Baroni, Theory and numerical simulation of heat transport in multicomponent systems, Phys. Rev. Lett. 122, 255901 (2019).

Mariami Rusishvili, Luca Grisanti, Sara Laporte, Marco Micciarelli, Marta Rosa, Rebecca J. Robbins, Tom Collins, Alessandra Magistrato, and Stefano Baroni, Unraveling the molecular mechanisms of color expression in anthocyanins, Phys. Chem. Chem. Phys. 21, 8757-8766 (2019).

Ivan Carnimeo, Stefano Baroni, and Paolo Giannozzi, Fast hybrid density-functional computations using plane-wave basis sets, Electron. Struct. 1, 015009 (2019).

2018

Tommaso Gorni, Iurii Timrov, and Stefano Baroni, Spin dynamics from time-dependent density functional perturbation theory, Eur. Phys. J. B 91, 249 (2018).

2017

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, DiStasio, Jr., R. A., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Kucukbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V Nguyen, A. Otero-De-La-Roza, L. Paulatto, S. Ponce, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, Advanced capabilities for materials modelling with quantum ESPRESSO, J. Phys. Condens. Matt. 29, 465901 (2017).

Loris Ercole, Aris Marcolongo, and Stefano Baroni, Accurate thermal conductivities from optimally short molecular dynamics simulations, Sci. Rep. 7, 15835 (2017).

Iurii Timrov, Maxime Markov, Tommaso Gorni, Michele Raynaud, Oleksandr Motornyi, Ralph Gebauer, Stefano Baroni, and Nathalie Vast, Ab initio study of electron energy loss spectra of bulk bismuth up to 100 ev, Phys. Rev. B 95, 094301 (2017).

2016

Loris Ercole, Aris Marcolongo, Paolo Umari, and Stefano Baroni, Gauge invariance of thermal transport coefficients, J. Low. Temp. Phys. 185, 79-86 (2016).

Marta Rosa, Marco Micciarelli, Alessandro Laio, and Stefano Baroni, Sampling molecular conformers in solution with quantum mechanical accuracy at a nearly molecular-mechanics cost, J. Chem. Th. Comput. 12, 4385-4389 (2016).

Iurii Timrov, Marco Micciarelli, Marta Rosa, Arrigo Calzolari, and Stefano Baroni, Multimodel approach to the optical properties of molecular dyes in solution, J. Chem. Th. Comput. 12, 4423-4429 (2016).

Aris Marcolongo, Paolo Umari, and Stefano Baroni, Microscopic theory and quantum simulation of atomic heat transport, Nat. Phys. 12, 80-U111 (2016).

2015

Iurii Timrov, Nathalie Vast, Ralph Gebauer, and Stefano Baroni, Turboeels-a code for the simulation of the electron energy loss and inelastic x-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Comp. Phys. Commun. 196, 460-469 (2015).

Xiaochuan Ge, Iurii Timrov, Simon Binnie, Alessandro Biancardi, Arrigo Calzolari, and Stefano Baroni, Accurate and inexpensive prediction of the color optical properties of anthocyanins in solution, J. Phys. Chem. A 119, 3816-3822 (2015).

Iurii Timrov, Oliviero Andreussi, Alessandro Biancardi, Nicola Marzari, and Stefano Baroni, Self-consistent continuum solvation for optical absorption of complex molecular systems in solution, J. Chem. Phys. 142, 034111 (2015).

Xiaochuan Ge, Arrigo Calzolari, and Stefano Baroni, Optical properties of anthocyanins in the gas phase, Chem. Phys. Lett. 618, 24-29 (2015).

2014

Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, and Stefano Baroni, Turbotddft 2.0 hybrid functionals and new algorithms within time-dependent density-functional perturbation theory, Comp. Phys. Commun. 185, 2080-2089 (2014).

Jiawei Xian, Stefano Baroni, and P. Umari, Approximate treatment of semicore states in gw calculations with application to au clusters, J. Chem. Phys. 140, 124101 (2014).

2013

F. Bencivenga, S. Baroni, C. Carbone, M. Chergui, M. B. Danailov, G. De Ninno, M. Kiskinova, L. Raimondi, C. Svetina, and C. Masciovecchio, Nanoscale dynamics by short-wavelength four wave mixing experiments, New J. Phys. 15, 123023 (2013).

Iurii Timrov, Nathalie Vast, Ralph Gebauer, and Stefano Baroni, Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory, Phys. Rev. B 88, 064301 (2013).

P. Umari, L. Giacomazzi, F. De Angelis, M. Pastore, and Stefano Baroni, Energy-level alignment in organic dye-sensitized tio₂ from gw calculations, J. Chem. Phys. 139, 014709 (2013).

2012

Gianpaolo Gobbo, Alessandro Laio, Armin Maleki, and Stefano Baroni, Absolute transition rates for rare events from dynamical decoupling of reaction variables, Phys. Rev. Lett. 109, 150601 (2012).

2011

Stefano Fabris, Sebastian Stepanow, Nian Lin, Pietro Gambardella, Alexandre Dmitriev, Jan Honolka, Stefano Baroni, and Klaus Kern, Oxygen dissociation by concerted action of di-iron centers in metal-organic coordination networks at surfaces: modeling non-heme iron enzymes, Nano Lett. 11, 5414-5420 (2011).

Osman Baris Malcioglu, Arrigo Calzolari, Ralph Gebauer, Daniele Varsano, and Stefano Baroni, Dielectric and thermal effects on the optical properties of natural dyes: a case study on solvated cyanin, J. Am. Phys. Soc. 133, 15425-15433 (2011).

Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, and Stefano Baroni, Turbotddft - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, Comp. Phys. Commun. 182, 1744-1754 (2011).

Tao Sun, Stefano Fabris, and Stefano Baroni, Surface precursors and reaction mechanisms for the thermal reduction of graphene basal surfaces oxidized by atomic oxygen, J. Phys. Chem. C 115, 4730-4737 (2011).

P. Umari, X. Qian, N. Marzari, G. Stenuit, L. Giacomazzi, and S. Baroni, Accelerating gw calculations with optimal polarizability basis, Phys. Stat. Sol. B 248, 527-536 (2011).

Giuseppe Carleo, Saverio Moroni, Federico Becca, and Stefano Baroni, Itinerant ferromagnetic phase of the hubbard model, Phys. Rev. B 83, 060411 (2011).

Paolo Umari, Xiaofeng Qian, Nicola Marzari, Geoffrey Stenuit, Luigi Giacomazzi, and Stefano Baroni, Accelerating gw calculations with optimal polarizability basis, ****, 61-78 (2011).

2010

Koichiro Umemoto, Renata M. Wentzcovitch, Stefano de Gironcoli, and Stefano Baroni, Order-disorder phase boundary between ice vii and viii obtained by first principles, Chem. Phys. Lett. 499, 236-240 (2010).

Giuseppe Carleo, Federico Becca, Saverio Moroni, and Stefano Baroni, Reptation quantum Monte Carlo algorithm for lattice hamiltonians with a directed-update scheme, Phys. Rev. E 82, 046710 (2010).

Abdou-Ciss Wade, Silvano Lizzit, Luca Petaccia, Andrea Goldoni, Djibril Diop, Hande Ustunel, Stefano Fabris, and Stefano Baroni, Metallization of the c₆₀/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations, J. Chem. Phys. 132, 234710 (2010).

Koichiro Umemoto, Renata M. Wentzcovitch, Stefano Baroni, and Stefano De Gironcoli, First-principles investigation of order-disorder phase boundary in ice, Geochim. Cosmochim. Acta 74, A1065 (2010).

P. Umari, Geoffrey Stenuit, and Stefano Baroni, Gw quasiparticle spectra from occupied states only, Phys. Rev. B 81, 115104 (2010).

Stefano Baroni, Ralph Gebauer, O. Baris Malcioglu, Yousef Saad, Paolo Umari, and Jiawei Xian, Harnessing molecular excited states with Lanczos chains, J. Phys. Condens. Matt. 22, 074204 (2010).

Stefano Baroni, Paolo Giannozzi, and Eyvaz Isaev, Density-functional perturbation theory for quasi-harmonic calculations, 71, 39-57 (2010).

2009

Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L. Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P. Seitsonen, Alexander Smogunov, Paolo Umari, and Renata M. Wentzcovitch, Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matt. 21, 395502 (2009).

Giuseppe Carleo, Saverio Moroni, and Stefano Baroni, Zero-temperature dynamics of solid ⁴he from quantum monte carlo simulations, Phys. Rev. B 80, 094301 (2009).

Dario Rocca, Ralph Gebauer, Filippo De Angelis, Mohammad K. Nazeeruddin, and Stefano Baroni, Time-dependent density functional theory study of squaraine dye-sensitized solar cells, Chem. Phys. Lett. 475, 49-53 (2009).

Liping Huang, Dario Rocca, Stefano Baroni, Keith E. Gubbins, and Marco Buongiorno Nardelli, Molecular design of photoactive acenes for organic photovoltaics, J. Chem. Phys. 130, 194701 (2009).

P. Umari, Geoffrey Stenuit, and Stefano Baroni, Optimal representation of the polarization propagator for large-scale gw calculations, Phys. Rev. B 79, 201104 (2009).

2008

Lucia Vitali, Stefano Fabris, Adriano Mosca Conte, Susan Brink, Mario Ruben, Stefano Baroni, and Klaus Kern, Electronic structure of surface-supported bis(phthalocyaninato) terbium(iii) single molecular magnets, Nano Lett. 8, 3364-3368 (2008).

Paola Gava, Anton Kokalj, Stefano de Gironcoli, and Stefano Baroni, Adsorption of chlorine on Ag(111): no subsurface cl at low coverage, Phys. Rev. B 78, 165419 (2008).

Adriano Mosca Conte, Stefano Fabris, and Stefano Baroni, Properties of pt-supported co nanomagnets from relativistic density functional theory calculations, Phys. Rev. B 78, 014416 (2008).

Natasa Stojic, Andrea Dal Corso, Bo Zhou, and Stefano Baroni, ab initio simulation of photoemission spectroscopy in solids: plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111), Phys. Rev. B 77, 195116 (2008).

Dario Rocca, Ralph Gebauer, Yousef Saad, and Stefano Baroni, Turbo charging time-dependent density-functional theory with Lanczos chains, J. Chem. Phys. 128, 154105 (2008).

Anton Kokalj, Paola Gava, Stefano de Gironcoli, and Stefano Baroni, What determines the catalyst's selectivity in the ethylene epoxidation reaction, J. Catal. 254, 304-309 (2008).

Anton Kokalj, Paola Gava, Stefano de Gironcoli, and Stefano Baroni, Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): formation of an oxametallacycle, J. Phys. Chem. C 112, 1019-1027 (2008).

2007

Thomas Classen, Magali Lingenfelder, Yeliang Wang, Rishav Chopra, Chariya Virojanadara, Ulrich Starke, Giovanni Costantini, Guido Fratesi, Stefano Fabris, Stefano de Gironcoli, Stefano Baroni, Sam Haq, Rasmita Raval, and Klaus Kern, Hydrogen and coordination bonding supramolecular structures of trimesic acid on Cu(110), J. Phys. Chem. A 111, 12589-12603 (2007).

Tatjana Skrbic, Saverio Moroni, and Stefano Baroni, Unraveling excited states of doped helium clusters, J. Phys. Chem. A 111, 12749-12753 (2007).

Assa Aravindh, Artoto Arkundato, Sonali Barman, Stefano Baroni, B. L. Bhargava, K. R. S. Chandrakumar, Wei Chen, Roby Cherian, Andrea Dal Corso, Soumendu Datta, Stefano de Gironcoli, Suman S. Dhayal, Alok Kumar Dixit, Sudipta Dutta, Pavel D'Yachkov, Calin Gabriel Floare, Nirmal Ganguli, Shreemoyee Ganguly, Ralph Gebauer, Saurabh Ghosh, Paolo Giannozzi, Govind, Alison J. Hatt, K. P. S. S. Hembram, Mighfar Imam, V. Jayalakshmi, C. S. Jayanthi, Tuhina Kelkar, Anil Kumar, Jun Hee Lee, Mal-Soon Lee, Dayana Lonappan, Priya Mahadevan, Sairam Swaroop Mallajosyula, Madhura Marathe, Nicola Marzari, Brent Melot, Nicholas Miller, Joseph Morrone, Sachin Nanavati, Asiri Nanayakkara, Prithwish Kumar Nandi, Shobhana Narasimhan, Bhaarati Natarajan, Fahmida Parvin, Sujata Paul, Kalpataru Pradhan, G. Praveena, Dasari L. V. K. Prasad, Himanshu K. Poswal, Bhalchandra Pujari, Raghani Pushpa, K. Hari Krishna Reddy, Srijan Kumar Saha, Carlo Sbraccia, Sandro Scandolo, Prasenjit Seal, Ghazal S. Shafai, K. V. Shanavas, James O. H. Simrall, Aarti Srirangarajan, Vipul Srivastava, Mina K. Talati, Yuthana Tantirungrotechai, Kartick Tarafder, Tiju Thomas, and T. Uthayathasan, Si,c_1-xo₂ alloys: a possible route to stabilize carbon-based silica-like solids?, Solid State Commun. 144, 273-276 (2007).

Tatjana Skrbic, Saverio Moroni, and Stefano Baroni, Computational spectroscopy of carbon monoxide isotopomers in helium clusters, J. Phys. Chem. A 111, 7640-7645 (2007).

Alexei Barinov, Hande Uestuenel, Stefano Fabris, Luca Gregoratti, Lucia Aballe, Pavel Dudin, Stefano Baroni, and Maya Kiskinova, Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces, Phys. Rev. Lett. 99, 046803 (2007).

Xiangmei Duan, Maria Peressi, and Stefano Baroni, Characterizing in and n impurities in gaas from ab initio computer simulation of (110) cross-sectional stm images, Phys. Rev. B 75, 035338 (2007).

2006

N. Bonini, A. Kokalj, A. Dal Corso, S. de Gironcoli, and S. Baroni, Structure and dynamics of the missing-row reconstruction on o/Cu(001) and o/Ag(001), Surf. Sci. 600, 5074-5079 (2006).

Gianpaolo Vicario, Gabriele Balducci, Stefano Fabris, Stefano de Gironcoli, and Stefano Baroni, Interaction of hydrogen with cerium oxide surfaces: a quantum mechanical computational study, J. Phys. Chem. B 110, 19380-19385 (2006).

Anton Kokalj, Nicola Bonini, Stefano de Gironcoli, Carlo Sbraccia, Guido Fratesi, and Stefano Baroni, Methane dehydrogenation on Rh@Cu(111): a first-principles study of a model catalyst, J. Am. Phys. Soc. 128, 12448-12454 (2006).

X. Duan, M. Peressi, and S. Baroni, Ab initio simulation of si-doped gaas(110) cross-sectional surfaces, Mater. Sci. Eng. C 26, 756-759 (2006).

B Walker, AM Saitta, R Gebauer, and S Baroni, Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy, Phys. Rev. Lett. 96, 113001 (2006).

S Clair, S Pons, S Fabris, S Baroni, H Brune, K Kern, and Jv Barth, Monitoring two-dimensional coordination reactions: directed assembly of co-terephthalate nanosystems on Au(111), J. Phys. Chem. B 110, 5627-5632 (2006).

A Kokalj, A Dal Corso, S de Gironcoli, and S Baroni, Dft study of a weakly π-bonded C₂H₄ on oxygen-covered Ag(100), J. Phys. Chem. B 110, 367-376 (2006).

Xm Duan, S Baroni, S Modesti, and M Peressi, Cross-sectional imaging of sharp si interlayers embedded in gallium arsenide, Appl. Phys. Lett. 88, 022115 (2006).

2005

S Fabris, G Vicario, G Balducci, S de Gironcoli, and S Baroni, Electronic and atomistic structures of clean and reduced ceria surfaces, J. Phys. Chem. B 109, 22860-22867 (2005).

S Fabris, S de Gironcoli, S Baroni, G Vicario, and G Balducci, Reply to comment on `Taming multiple valency with density functionals: a case study of defective ceria', Phys. Rev. B 72, 237102 (2005).

S Paolini, S Fantoni, S Moroni, and S Baroni, Computational spectroscopy of helium-solvated molecules: effective inertia, from small He clusters toward the nanodroplet regime, J. Chem. Phys. 123, 114306 (2005).

C Grazioli, D Alfè, Sr Krishnakumar, S Sen Gupta, M Veronese, S Turchini, N Bonini, A Dal Corso, Dd Sarma, S Baroni, and C Carbone, Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer , Phys. Rev. Lett. 95, 117201 (2005).

S Baroni and S Moroni, Computer simulation of quantum melting in hydrogen clusters, Chem. Phys. Chem. 6, 1884-1888 (2005).

A Baraldi, S Lizzit, F Bondino, G Comelli, R Rosei, C Sbraccia, N Bonini, S Baroni, A Mikkelsen, and JN Andersen, _Thermal stability of the Rh(110) missing-row reconstruction: combination of real-time core-level spectroscopy and ab initio modeling, Phys. Rev. B 72, 075417 (2005).

XM Duan, M Peressi, and S Baroni, Characterization of Si-doped GaAs cross-sectional surfaces via ab initio simulations , Phys. Rev. B 72, 085341 (2005).

N Bonini, A Dal Corso, A Kokalj, S de Gironcoli, and S Baroni, On-surface and sub-surface oxygen adsorption on Ag(210): vibrational properties, Surf. Sci. 587, 50-54 (2005).

S Moroni and S Baroni, Computational spectroscopy of doped He clusters, Comp. Phys. Commun. 169, 404-407 (2005).

A Locatelli, C Sbraccia, S Heun, S Baroni, and M Kiskinova, Energetically driven reorganization of a modified catalytic surface under reaction conditions, J. Am. Phys. Soc. 127, 2351-2357 (2005).

T Classen, G Fratesi, G Costantini, S Fabris, Fl Stadler, C Kim, S De Gironcoli, S Baroni, and K Kern, Templated growth of metal-organic coordination chains at surfaces, Angew. Chem., Int. Ed. 44, 6142-6145 (2005).

S Fabris, S de Gironcoli, S Baroni, G Vicario, and G Balducci, Taming multiple valency with density functionals: a case study of defective ceria, Phys. Rev. B 71, 041102 (2005).

S Scandolo, P Giannozzi, C Cavazzoni, S de Gironcoli, A Pasquarello, and S Baroni, First-principles codes for computational crystallography in the quantum-ESPRESSO package, Z. Kristallogr. Cryst. Mater. 220, 574-579 (2005).

2004

A Kokalj, N Bonini, C Sbraccia, S de Gironcoli, and S Baroni, Engineering the reactivity of metal catalysts: a model study of methane dehydrogenation on Rh(111), J. Am. Phys. Soc. 126, 16732-16733 (2004).

A Kokalj, A Dal Corso, S de Gironcoli, and S Baroni, Adsorption of ethylene on stepped Ag(n10) surfaces, Surf. Sci. 566, 1018-1023 (2004).

A Kokalj, N Bonini, A Dal Corso, S de Gironcoli, and S Baroni, On-surface and subsurface adsorption of oxygen on stepped Ag(210) and Ag(410) surfaces, Surf. Sci. 566, 1107-1111 (2004).

P Cazzato, S Paolini, S Moroni, and S Baroni, Rotational dynamics of co solvated in small he clusters: a quantum monte carlo study, J. Chem. Phys. 120, 9071-9076 (2004).

N Bonini, A Kokalj, A Dal Corso, S de Gironcoli, and S Baroni, Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces, Phys. Rev. B 69, 195401 (2004).

K Umemoto, RM Wentzcovitch, S Baroni, and S de Gironcoli, Anomalous pressure-induced transition(s) in ice xi, Phys. Rev. Lett. 92, 105502 (2004).

2003

F Bondino, G Comelli, A Baraldi, E Vesselli, R Rosei, A Goldoni, S Lizzit, C Bungaro, S de Gironcoli, and S Baroni, NO adsorption on Rh(100). I. structural characterization of the adlayers, J. Chem. Phys. 119, 12525-12533 (2003).

A Kokalj, A Dal Corso, S de Gironcoli, and S Baroni, CO-adsorption of ethylene and oxygen on the Ag(001) surface, Surf. Sci. 532, 191-197 (2003).

D Loffreda, A Dal Corso, S Baroni, L Savio, L Vattuone, and M Rocca, Oxygen vibrations in O-Ag(001), Surf. Sci. 530, 26-36 (2003).

S Moroni, A Sarsa, S Fantoni, Ke Schmidt, and S Baroni, Structure, rotational dynamics, and superfluidity of small ocs-doped he clusters, Phys. Rev. Lett. 90, 143401 (2003).

2002

A Kokalj, A Dal Corso, S de Gironcoli, and S Baroni, The interaction of ethylene with perfect and defective Ag(001) surfaces, J. Phys. Chem. B 106, 9839-9846 (2002).

A Kokalj, A Dal Corso, S de Gironcoli, and S Baroni, Adsorption of ethylene on the Ag(001) surface, Surf. Sci. 507, 62-68PII S0039-6028(02)01176-7 (2002).

G Cipriani, D Loffreda, A Dal Corso, S de Gironcoli, and S Baroni, Adsorption of atomic oxygen on Ag(001): a study based on density-functional theory, Surf. Sci. 501, 182-190PII S0039-6028(01)01959-8 (2002).

2001

BB Karki, RM Wentzcovitch, S de Gironcoli, and S Baroni, First principles thermoelasticity of mgsio₃-perovskite: consequences for the inferred properties of the lower mantle, Geophys. Res. Lett. 28, 2699-2702 (2001).

L Savio, L Vattuone, M Rocca, V De Renzi, S Gardonio, C Mariani, U Del Pennino, G Cipriani, A Dal Corso, and S Baroni, Substrate reconstruction and electronic surface states: Ag(001), Surf. Sci. 486, 65-72 (2001).

G Roma, Y Limoge, and S Baroni, Oxygen self-diffusion in α-quartz, Phys. Rev. Lett. 86, 4564-4567 (2001).

S Baroni, S de Gironcoli, A Dal Corso, and P Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515-562 (2001).

G Roma, Y Limoge, and S Baroni, Oxygen self diffusion in sio₂: an ab-initio approach, 194-1, 287-293 (2001).

1996

B Montanari, M Peressi, S Baroni, and E Molinari, InAs/GaAs(001) valence-band offset: independence of interface composition and strain, Appl. Phys. Lett. 69, 3218-3220 (1996).

N Vast, S Baroni, G Zerah, JM Besson, A Polian, M Grimsditch, and Jc Chervin, Lattice dynamics of alpha-boron from ab-initio calculation and raman scattering under high pressure, Phys. Stat. Sol. B 198, 115-119 (1996).

C Bungaro, S de Gironcoli, and S Baroni, Theory of the anomalous rayleigh dispersion at h/w(110) surfaces, Phys. Rev. Lett. 77, 2491-2494 (1996).

P Pavone, R Bauer, K Karch, O Schutt, S Vent, W Windl, D Strauch, S Baroni, and S de Gironcoli, Ab initio phonon calculations in solids, Physica B 219-20, 439-441 (1996).

G Roma, CM Bertoni, and S Baroni, The phonon spectra of lih and lid from density-functional perturbation theory, Solid State Commun. 98, 203-207 (1996).

1995

A Debernardi, S Baroni, and E Molinari, Anharmonic phonon lifetimes in semiconductors from density-functional perturbation-theory, Phys. Rev. Lett. 75, 1819-1822 (1995).

MB Nardelli, S Baroni, and P Giannozzi, High-pressure low-symmetry phases of cesium-halides, Phys. Rev. B 51, 8060-8068 (1995).

1994

G Bratina, L Vanzetti, L Sorba, G Biasiol, A Franciosi, M Peressi, and S Baroni, Lack of band-offset transitivity for semiconductor heterojunctions with polar orientation - znse-ge(001), ge-gaas(001), and znse-gaas(001), Phys. Rev. B 50, 11723-11729 (1994).

A Debernardi and S Baroni, 3rd-order density-functional perturbation-theory - a practical implementation with applications to anharmonic couplings in si, Solid State Commun. 91, 813-816 (1994).

N Marzari, S de Gironcoli, and S Baroni, Structure and phase-stability of gaxin1-xp solid-solutions from computational alchemy, Phys. Rev. Lett. 72, 4001-4004 (1994).

P Giannozzi and S Baroni, Vibrational and dielectric-properties of c-60 from density-functional perturbation-theory, J. Chem. Phys. 100, 8537-8539 (1994).

S Guha, J Menendez, Jb Page, Gb Adams, Gs Spencer, Jp Lehman, P Giannozzi, and S Baroni, Isotopically resolved raman-spectra of c-60, Phys. Rev. Lett. 72, 3359-3362 (1994).

P Pavone and S Baroni, Dependence of the crystal-lattice constant on isotopic composition - theory and ab-initio calculations for c, si, and ge, Solid State Commun. 90, 295-297 (1994).

M Peressi and S Baroni, Bulk and interfacial strain in si/ge heterostructures, Phys. Rev. B 49, 7490-7498 (1994).

A Dalcorso, S Baroni, and R Resta, Density-functional theory of the dielectric-constant - gradient-corrected calculation for silicon, Phys. Rev. B 49, 5323-5328 (1994).

R Nicolini, L Vanzetti, G Mula, G Bratina, L Sorba, A Franciosi, M Peressi, S Baroni, R Resta, A Baldereschi, JE Angelo, and WW Gerberich, Local interface composition and band discontinuities in heterovalent heterostructures, Phys. Rev. Lett. 72, 294-297 (1994).

1993

N Tit, M Peressi, and S Baroni, Ab-initio calculation of the band-offset at strained gaas/inas(001) heterojunctions, Phys. Rev. B 48, 17607-17610 (1993).

M Peressi, L Colombo, R Resta, S Baroni, and A Baldereschi, Structural and electronic-properties of strained si/gaas heterostructures, Phys. Rev. B 48, 12047-12052 (1993).

Pl Silvestrelli, S Baroni, and R Car, Auxiliary-field quantum monte-carlo calculations for systems with long-range repulsive interactions, Phys. Rev. Lett. 71, 1148-1151 (1993).

P Pavone, K Karch, O Schutt, W Windl, D Strauch, P Giannozzi, and S Baroni, Ab-initio lattice-dynamics of diamond, Phys. Rev. B 48, 3156-3163 (1993).

W Windl, P Pavone, K Karch, O Schutt, D Strauch, P Giannozzi, and S Baroni, 2nd-order raman-spectra of diamond from ab-initio phonon calculations, Phys. Rev. B 48, 3164-3170 (1993).

A Dalcorso, R Resta, and S Baroni, Nonlinear piezoelectricity in cdte, Phys. Rev. B 47, 16252-16256 (1993).

A Dalcorso, S Baroni, R Resta, and S Degironcoli, Abinitio calculation of phonon dispersions in ii-vi-semiconductors, Phys. Rev. B 47, 3588-3592 (1993).

G Scamarcio, M Haines, G Abstreiter, E Molinari, S Baroni, A Fischer, and K Ploog, Micro-raman scattering in ultrathin-layer superlattices - evidence of zone-center anisotropy of optical phonons, Phys. Rev. B 47, 1483-1488 (1993).

M Peressi, L Colombo, A Baldereschi, R Resta, and S Baroni, Band offsets engineering at semiconductor heterojunctions, 1985, 84-91 (1993).

A Baldereschi, R Resta, M Peressi, S Baroni, and K Mader, Engineering of semiconductor heterostructures by ultrathin control layers, 243, 89-103 (1993).

A Baldereschi, M Peressi, S Baroni, and R Resta, Semiconductor interfaces, 117, 59-85 (1993).

S Baroni, P Pavone, P Giannozzi, S Degironcoli, and E Molinari, Ab-initio calculation of phonon-spectra in semiconductors - from pure-crystals to alloys and superlattices, 117, 243-277 (1993).

1992

S Degironcoli and S Baroni, Effects of disorder on the vibrational properties of sige alloys - failure of mean-field approximations, Phys. Rev. Lett. 69, 1959-1962 (1992).

G Biasiol, L Sorba, G Bratina, R Nicolini, A Franciosi, M Peressi, S Baroni, R Resta, and A Baldereschi, Microscopic capacitors and neutral interfaces in iii-v/iv/iii-v semiconductor heterostructures, Phys. Rev. Lett. 69, 1283-1286 (1992).

MB Nardelli, S Baroni, and P Giannozzi, Phonon softening and high-pressure low-symmetry phases of cesium iodide, Phys. Rev. Lett. 69, 1069-1072 (1992).

B Jusserand, F Mollot, R Planel, E Molinari, and S Baroni, Atomic intermixing in short-period gaas/alas superlattices, Surf. Sci. 267, 171-175 (1992).

E Molinari, S Baroni, P Giannozzi, and S Degironcoli, Vibrational properties of isolated alas monolayers embedded in gaas - a theoretical-study of the effects of disorder, Appl. Surf. Sci. 56-8, 617-621 (1992).

JT Mckinley, Y Hwu, Bec Koltenbah, G Margaritondo, S Baroni, and R Resta, Control of ge-homojunction band offsets via ultrathin ga-as dipole layers, Appl. Surf. Sci. 56-8, 762-765 (1992).

M Marsi, S Larosa, Y Hwu, F Gozzo, C Coluzza, A Baldereschi, G Margaritondo, Jt Mckinley, S Baroni, and R Resta, Microscopic manipulation of homojunction band lineups, J. Appl. Phys. 71, 2048-2050 (1992).

E Molinari, S Baroni, P Giannozzi, and S Degironcoli, Effects of disorder on the raman-spectra of gaas/alas superlattices, Phys. Rev. B 45, 4280-4288 (1992).

S Baroni and P Giannozzi, Towards very large-scale electronic-structure calculations, Europhys. Lett. 17, 547-552 (1992).

1991

J Grant, J Menendez, Ln Pfeiffer, Kw West, E Molinari, and S Baroni, Cation interdiffusion in gaas-alas superlattices measured with raman-spectroscopy, Appl. Phys. Lett. 59, 2859-2861 (1991).

L Colombo, R Resta, and S Baroni, Valence-band offsets at strained si/ge interfaces, Phys. Rev. B 44, 5572-5579 (1991).

G Scamarcio, L Tapfer, W Konig, A Fischer, K Ploog, E Molinari, S Baroni, P Giannozzi, and S Degironcoli, Infrared reflectivity by transverse-optical phonons in (gaas)m/(alas)n ultrathin-layer superlattices, Phys. Rev. B 43, 14754-14757 (1991).

JT Mckinley, Y Hwu, Bec Koltenbah, G Margaritondo, S Baroni, and R Resta, Control of ge homojunction band offsets via ultrathin ga-as dipole layers, J. Vac. Sci. Technol. A: Vac. Surf. Films 9, 917-921 (1991).

S de Gironcoli, P Giannozzi, and S Baroni, Structure and thermodynamics of SixGe1-x alloys from abinitio monte-carlo simulations, Phys. Rev. Lett. 66, 2116-2119 (1991).

F Ancilotto, A Selloni, W Andreoni, S Baroni, R Car, and M Parrinello, Surface phonons and dipole activity of si(111)2x1 from abinitio calculations, Phys. Rev. B 43, 8930-8933 (1991).

P Giannozzi, S de Gironcoli, P Pavone, and S Baroni, Abinitio calculation of phonon dispersions in semiconductors, Phys. Rev. B 43, 7231-7242 (1991).

M Peressi, S Baroni, R Resta, and A Baldereschi, Tuning band offsets at semiconductor interfaces by intralayer deposition, Phys. Rev. B 43, 7347-7351 (1991).

1990

S Baroni, S Degironcoli, and P Giannozzi, Phonon dispersions in GaxAl1-xAs alloys, Phys. Rev. Lett. 65, 84-87 (1990).

M Peressi, S Baroni, A Baldereschi, and R Resta, Electronic-structure of inp Ga0.47In0.53As interfaces, Phys. Rev. B 41, 12106-12110 (1990).

R Resta, L Colombo, and S Baroni, Absolute deformation potentials in semiconductors, Phys. Rev. B 41, 12358-12361 (1990).

S Baroni, P Giannozzi, and E Molinari, Phonon-spectra of ultrathin gaas/alas superlattices - an abinitio calculation, Phys. Rev. B 41, 3870-3873 (1990).

S Degironcoli, S Baroni, and P Giannozzi, A novel-approach to the structure and thermodynamics of semiconductor alloys, , 877-880 (1990).

S Baroni, S Degironcoli, and P Giannozzi, 1st-principles calculation of the vibrational properties of gaxal1-xas alloys, , 1739-1742 (1990).

S Degironcoli, S Baroni, and R Resta, Piezoelectricity in iii-v-semiconductors and ii-vi-semiconductors - a systematic abinitio calculation, Jerroelectrics 111, 19-22 (1990).

1989

A Parola, S Sorella, S Baroni, R Car, M Parrinello, and E Tosatti, Recent numerical results on the 2 dimensional hubbard-model, Physica C 162, 771-772 (1989).

M Marinelli, TM De Pascale, F Meloni, G Mula, M Serra, and S Baroni, Theoretical-study of cubic versus tetragonal structures of defect zincblende semiconductors - cdin2se4, Phys. Rev. B 40, 1725-1731 (1989).

S de Gironcoli, S Baroni, and R Resta, Piezoelectric properties of iii-v semiconductors from 1st-principles linear-response theory, Phys. Rev. Lett. 62, 2853-2856 (1989).

S Sorella, S Baroni, R Car, and M Parrinello, A novel technique for the simulation of interacting fermion systems, Europhys. Lett. 8, 663-668 (1989).

R Resta, A Baldereschi, and S Baroni, Electronic-properties of isovalent and heterovalent semiconductor interfaces, J. Chim. Phys. Physicochim. Biol. 86, 789-798 (1989).

I Stich, R Car, M Parrinello, and S Baroni, Conjugate-gradient minimization of the energy functional - a new method for electronic-structure calculation, Phys. Rev. B 39, 4997-5004 (1989).

S Baroni, R Resta, A Baldereschi, and M Peressi, Can we tune the band offset at semiconductor heterojunctions, 206, 251-271 (1989).

R Resta, S Baroni, and A Baldereschi, Theory of band offsets at semiconductor heterojunctions - an ab initio linear response approach, Superlattices Microstruct. 6, 31-37 (1989).

1988

M Marinelli, S Baroni, and F Meloni, Structural and electronic-properties of spinel semiconductors - an abinitio pseudopotential study of mgin2s4, Phys. Rev. B 38, 8258-8263 (1988).

A Baldereschi, S Baroni, and R Resta, Band offsets in lattice-matched heterojunctions - a model and 1st-principles calculations for gaas/alas, Phys. Rev. Lett. 61, 734-737 (1988).

1987

S Baroni, P Giannozzi, and A Testa, Elastic-constants of crystals from linear-response theory, Phys. Rev. Lett. 59, 2662-2665 (1987).

S Baroni, P Giannozzi, and A Testa, Green-function approach to linear response in solids, Phys. Rev. Lett. 58, 1861-1864 (1987).

S Baroni and P Giannozzi, Pressure-induced structural instability of cesium-halides from abinitio pseudopotential techniques, Phys. Rev. B 35, 765-769 (1987).

1986

S Baroni and R Resta, Abinitio calculation of the macroscopic dielectric-constant in silicon, Phys. Rev. B 33, 7017-7021 (1986).

S Baroni and R Resta, Ab initio calculation of the low-frequency Raman cross-section in silicon, Phys. Rev. B 33, 5969-5971 (1986).

1985

S Baroni and A Baldereschi, On the compressed-ion model of cohesion in alkali-halides, J. Phys. Chem. Sol. 46, 675-679 (1985).

S Baroni and A Quattropani, On the Greens-function technique for the study of multiphoton transitions in atoms, 5, 89-99 (1985).

S Baroni, Gp Parravicini, and G Pezzica, Quasiparticle band-structure of lithium hydride, Phys. Rev. B 32, 4077-4087 (1985).

1984

S Baroni, G Grosso, and Gp Parravicini, Correlated energy-bands in insulating crystals - the case of argon, Helv. Phys. Acta 57, 221 (1984).

S Baroni and E Tuncel, Beyond the local-spin-density approximation in atoms - exact-exchange extension of the theory, Helv. Phys. Acta 57, 295 (1984).

S Baroni, Exact-exchange extension of the local-spin-density approximation in atoms .2. the iron series, J. Chem. Phys. 80, 5703-5708 (1984).

P Giannozzi and S Baroni, Hartree-fock energy-bands in molecular-crystals - solid hydrogen in the cubic phase, Phys. Rev. B 30, 7187-7193 (1984).

S Baroni, G Grosso, and Gp Parravicini, Many-body effects on the electron-states of solid argon, Phys. Rev. B 29, 2891-2895 (1984).

1983

S Baroni and E Tuncel, Exact-exchange extension of the local-spin-density approximation in atoms - calculation of total energies and electron-affinities, J. Chem. Phys. 79, 6140-6144 (1983).

1982

S Baroni and A Baldereschi, Electron-states of transition-metal interstitial impurities in silicon, Helv. Phys. Acta 55, 562 (1982).

S Baroni, A Quattropani, and A Baldereschi, Influence of electronic relaxation on core and valence excitations of atoms, Helv. Phys. Acta 55, 619 (1982).

S Baroni, G Grosso, and Gp Parravicini, Energy-bands of krypton and xenon with the gopw method, Phys. Stat. Sol. B 110, 227-232 (1982).

S Baroni, A Quattropani, and A Baldereschi, Influence of electronic relaxation on core and valence excited-states of alkaline-earth atoms, Phys. Rev. A 25, 2869-2876 (1982).

1981

S Baroni, A Quattropani, and A Baldereschi, Rydberg series of valence and core excited inert-gas atoms - effects of electron relaxation, Chem. Phys. Lett. 79, 509-512 (1981).

S Baroni, A Quattropani, and A Baldereschi, Rydberg series of valence and core excited rare-gas atoms - effects of electron relaxation, Helv. Phys. Acta 54, 329 (1981).

R Car, E Tosatti, S Baroni, and S Leelaprute, Dielectric band-structure of crystals - general-properties and calculations for silicon, Phys. Rev. B 24, 985-999 (1981).

S Baroni, G Grosso, and Gp Parravicini, [_Hartree-fock energy-levels in solids

application to argon_](https://dx.doi.org/10.1103/PhysRevB.23.6441?target=_blank), Phys. Rev. B 23, 6441-6447 (1981).

1980

S Baroni, Core and valence excitations in atoms - application to neon, Helv. Phys. Acta 53, 326 (1980).

S Baroni, G Grosso, and G Pastoriparravicini, Energy-bands and excitons in solid neon, Phys. Rev. B 22, 6440-6446 (1980).

1979

S Baroni, G Grosso, L Martinelli, and Gp Parravicini, Valence excitons and inner-shell excitons in gaseous and solid argon, Phys. Rev. B 20, 1713-1719 (1979).

publications