Marília Caldas

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All published works
Action Title Year Authors
+ PDF Chat Quenching of low-energy optical absorption in bilayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant="normal">N</mml:mi></mml:math> polytypes 2023 Matteo Zanfrognini
Miki Bonacci
Fulvio Paleari
Elisa Molinari
Alice Ruini
Andrea Ferretti
Marília Caldas
Daniele Varsano
+ Quenching of low-energy optical absorption in bilayer C$_3$N polytypes 2023 Matteo Zanfrognini
Miki Bonacci
Fulvio Paleari
Elisa Molinari
Alice Ruini
Andrea Ferretti
Marília Caldas
Daniele Varsano
+ PDF Chat Thiophene–furan oligomers: beyond-DFT study of electronic and optical properties 2022 Vinicius Alves Bastos
T. J. da Silva
Marília Caldas
+ Excitonic effects in graphene-like C$_3$N 2022 Miki Bonacci
Matteo Zanfrognini
Elisa Molinari
Alice Ruini
Marília Caldas
Andrea Ferretti
Daniele Varsano
+ PDF Chat Auxetic properties of a newly proposed <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si26.svg"><mml:mrow><mml:mi>γ</mml:mi></mml:mrow></mml:math>-graphyne-like material 2021 Ricardo Paupitz
Tales J. da Silva
Marília Caldas
Douglas S. Galvão
Alexandre F. Fonseca
+ PDF Chat Electronic and optical properties of doped <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> by many-body perturbation theory 2019 Michael O. Atambo
Daniele Varsano
Andrea Ferretti
S. Samaneh Ataei
Marília Caldas
Elisa Molinari
Annabella Selloni
+ P3HT-Fullerene Blends: a Classical Molecular Dynamics Simulation 2018 Rodrigo A. Ramos
Marília Caldas
+ PDF Chat Single vacancy defect in graphene: Insights into its magnetic properties from theoretical modeling 2017 Ana M. Valencia
Marília Caldas
+ Magnetism from vacancy in graphene: relevance of exact exchange 2016 Ana M. Valencia
Marília Caldas
+ PDF Chat Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approach 2015 Max Pinheiro
Marília Caldas
Patrick Rinke
Volker Blüm
Matthias Scheffler
+ PDF Chat Anisotropy and Size Effects on the Optical Spectra of Polycyclic Aromatic Hydrocarbons 2014 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Marília Caldas
Elisa Molinari
+ PDF Chat Concavity Effects on the Optical Properties of Aromatic Hydrocarbons 2013 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Marília Caldas
A. Fasolino
Elisa Molinari
+ PDF Chat Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions 2012 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Marília Caldas
Elisa Molinari
+ PDF Chat Optical Excitations and Field Enhancement in Short Graphene Nanoribbons 2012 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Enrico Benassi
Marília Caldas
Stefano Corni
Elisa Molinari
+ PDF Chat Optical Properties and Charge-Transfer Excitations in Edge-Functionalized All-Graphene Nanojunctions 2011 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Marília Caldas
Elisa Molinari
+ PDF Chat Designing All-Graphene Nanojunctions by Covalent Functionalization 2011 Caterina Cocchi
Alice Ruini
Deborah Prezzi
Marília Caldas
Elisa Molinari
+ PDF Chat Quantitative Description of Strong-Coupling of Quantum Dots in Microcavities 2010 Fabrice P. Laussy
Elena del Valle
C. Tejedor
Marília Caldas
Nélson Studart
+ PDF Chat Atomically precise Si(331)-(12×1) surfaces 2010 Corsin Battaglia
Claude Monney
C. Didiot
Eike F. Schwier
Nicolas Mariotti
M. G. Garnier
Philipp Aebi
Marília Caldas
Nélson Studart
+ PDF Chat Photoconductive gain in semiconductor quantum wires 2010 K.-D. Hof
Clemens Rössler
S. Manus
J. P. Kotthaus
D. Schuh
W. Wegscheider
Alexander W. Holleitner
Marília Caldas
Nélson Studart
+ PDF Chat Exciton states in three-dimensional ring structures—a differential-geometric analysis 2010 Morten Willatzen
Benny Lassen
Marília Caldas
Nélson Studart
+ PDF Chat Covalently Binding the Photosystem I to Carbon Nanotubes 2010 Simone M. Kaniber
L. Frolov
Friedrich C. Simmel
Alexander W. Holleitner
C. Carmeli
Idan Carmeli
Marília Caldas
Nélson Studart
+ PDF Chat Magneto-Resistive Memory in Ferromagnetic (Ga, Mn)As Nanostructures 2010 T. Wosiński
T. Figielski
T. Andrearczyk
A. Mąkοsa
J. Wróbel
J. Sadowski
Marília Caldas
Nélson Studart
+ PDF Chat Spontaneously Localized Photonic Modes Due to Disorder in the Dielectric Constant 2010 Y. Kodriano
D. Gershoni
Ernest G. Linder
Boris Shapiro
M. É. Raǐkh
J.P. Reithmaier
S. Reitzenstein
Andreas Löffler
A. Forchel
Marília Caldas
+ PDF Chat Spin Interference In Silicon One-Dimensional Rings 2010 N. T. Bagraev
N. G. Galkin
W. Gehlhoff
L. E. Klyachkin
A. M. Malyarenko
I. A. Shelykh
Marília Caldas
Nélson Studart
+ PDF Chat Surface nanopatterning through styrene adsorption on Si(100) 2006 Arrigo Calzolari
Alice Ruini
Elisa Molinari
Marília Caldas
+ PDF Chat Erratum: First-Principles Theory of Correlated Transport through Nanojunctions [Phys. Rev. Lett.<b>94</b>, 116802 (<b>2005</b>)] 2005 Andrea Ferretti
Arrigo Calzolari
Rosa Di Felice
F. Manghi
Marília Caldas
Marco Buongiorno Nardelli
Elisa Molinari
+ Competition between carboxylic and unsaturated termination for chemisorption on H:Si: a first-principles analysis 2005 Clotilde S. Cucinotta
Alice Ruini
Marília Caldas
Elisa Molinari
+ PDF Chat Solid State Effects on Exciton States and Optical Properties of PPV 2002 Alice Ruini
Marília Caldas
Giovanni Bussi
Elisa Molinari
Common Coauthors
Commonly Cited References
Action Title Year Authors # of times referenced
+ PDF Chat Optical properties of graphene nanoribbons: The role of many-body effects 2008 Deborah Prezzi
Daniele Varsano
Alice Ruini
Andrea Marini
Elisa Molinari
5
+ PDF Chat Excitonic Effects in the Optical Spectra of Graphene Nanoribbons 2007 Li Yang
Marvin L. Cohen
Steven G. Louie
5
+ PDF Chat Designing All-Graphene Nanojunctions by Covalent Functionalization 2011 Caterina Cocchi
Alice Ruini
Deborah Prezzi
Marília Caldas
Elisa Molinari
4
+ PDF Chat Optical Excitations and Field Enhancement in Short Graphene Nanoribbons 2012 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Enrico Benassi
Marília Caldas
Stefano Corni
Elisa Molinari
4
+ PDF Chat QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials 2009 Paolo Giannozzi
Stefano Baroni
Nicola Bonini
Matteo Calandra
Roberto Car
Carlo Cavazzoni
Davide Ceresoli
G. Chiarotti
Matteo Cococcioni
Ismaïla Dabo
3
+ PDF Chat Quantum dot states and optical excitations of edge-modulated graphene nanoribbons 2011 Deborah Prezzi
Daniele Varsano
Alice Ruini
Elisa Molinari
3
+ PDF Chat Energy Gaps in Graphene Nanoribbons 2006 Young‐Woo Son
Marvin L. Cohen
Steven G. Louie
3
+ PDF Chat The electronic properties of graphene 2009 A. H. Castro Neto
F. Guinea
N. M. R. Peres
Kostya S. Novoselov
A. K. Geǐm
3
+ PDF Chat Optical Properties and Charge-Transfer Excitations in Edge-Functionalized All-Graphene Nanojunctions 2011 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Marília Caldas
Elisa Molinari
3
+ PDF Chat Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties 2008 Felipe Cervantes‐Sodi
Gábor Cśanyi
S. Piscanec
Andrea C. Ferrari
2
+ PDF Chat <i>Ab Initio</i>Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening 1999 J.-W. van der Horst
P. A. Bobbert
M. A. J. Michels
Geert Brocks
Paul J. Kelly
2
+ PDF Chat Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>approach 2015 Max Pinheiro
Marília Caldas
Patrick Rinke
Volker Blüm
Matthias Scheffler
2
+ PDF Chat Optimized norm-conserving Vanderbilt pseudopotentials 2013 D. R. Hamann
2
+ PDF Chat Electric Field Effect in Atomically Thin Carbon Films 2004 Kostya S. Novoselov
A. K. Geǐm
С. В. Морозов
Da Jiang
Y. Zhang
S. V. Dubonos
I. V. Grigorieva
А. А. Firsov
2
+ Edge Effects on the Electronic Structures of Chemically Modified Armchair Graphene Nanoribbons 2007 Hao Ren
Qunxiang Li
Haibin Su
Q. W. Shi
Jie Chen
Jinlong Yang
2
+ PDF Chat Solid State Effects on Exciton States and Optical Properties of PPV 2002 Alice Ruini
Marília Caldas
Giovanni Bussi
Elisa Molinari
2
+ PDF Chat yambo: An ab initio tool for excited state calculations 2009 Andrea Marini
Conor Hogan
Myrta Grüning
Daniele Varsano
2
+ PDF Chat Half-metallic graphene nanodots: A comprehensive first-principles theoretical study 2008 Oded Hod
Verónica Barone
Gustavo E. Scuseria
2
+ PDF Chat Concavity Effects on the Optical Properties of Aromatic Hydrocarbons 2013 Caterina Cocchi
Deborah Prezzi
Alice Ruini
Marília Caldas
A. Fasolino
Elisa Molinari
1
+ PDF Chat Defect-induced magnetism in graphene 2007 Oleg V. Yazyev
Lothar Helm
1
+ PDF Chat Benchmark of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>methods for azabenzenes 2012 Noa Marom
Fabio Caruso
Xinguo Ren
Oliver Hofmann
Thomas Körzdörfer
James R. Chelikowsky
Ángel Rubio
Matthias Scheffler
Patrick Rinke
1
+ PDF Chat Electron attachment rates for PAH anions in the ISM and dark molecular clouds: dependence on their chemical properties 2012 F. Carelli
Tommaso Grassi
F. A. Gianturco
1
+ PDF Chat Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) 2013 Norina A. Richter
Sabrina Sicolo
Sergey V. Levchenko
Joachim Sauer
Matthias Scheffler
1
+ PDF Chat How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math> 2013 Falco Hüser
Thomas Olsen
Kristian S. Thygesen
1
+ PDF Chat Necessary and sufficient elastic stability conditions in various crystal systems 2014 Félix Mouhat
François‐Xavier Coudert
1
+ PDF Chat Self-energy and excitonic effects in the electronic and optical properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>crystalline phases 2010 Letizia Chiodo
J. M. García‐Lastra
Amilcare Iacomino
Stefano Ossicini
Jin Zhao
Hrvoje Petek
Ángel Rubio
1
+ Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene 2009 Li Yang
Jack Deslippe
Cheol-Hwan Park
Marvin L. Cohen
Steven G. Louie
1
+ PDF Chat Four-Terminal Magneto-Transport in Graphene p-n Junctions Created by Spatially Selective Doping 2009 Timm Lohmann
K. von Klitzing
J. H. Smet
1
+ PDF Chat Ab initio calculation of optical absorption in semiconductors: A density-matrix description 2001 Ulrich Hohenester
1
+ PDF Chat Quasiparticle and optical properties of rutile and anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> 2010 Wei Kang
Mark S. Hybertsen
1
+ PDF Chat AiiDA: automated interactive infrastructure and database for computational science 2015 Giovanni Pizzi
Andrea Cepellotti
Riccardo Sabatini
Nicola Marzari
Boris Kozinsky
1
+ PDF Chat Effects of short-range electron-electron interactions in doped graphene 2015 Faluke Aikebaier
Anna Pertsova
C. M. Canali
1
+ PDF Chat Effect of interchain coupling on conducting polymer luminescence: Excimers in derivatives of poly(phenylene vinylene) 1997 Ming Wu
E. M. Conwell
1
+ PDF Chat <i>Ab initio</i>calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects 2011 Nils Rosenkranz
Christian Till
C. Thomsen
Janina Maultzsch
1
+ PDF Chat Strong dependence of band-gap opening at the Dirac point of graphene upon hydrogen adsorption periodicity 2010 J. M. García‐Lastra
1
+ PDF Chat Quasiparticle Energies and Band Gaps in Graphene Nanoribbons 2007 Li Yang
Cheol-Hwan Park
Young‐Woo Son
Marvin L. Cohen
Steven G. Louie
1
+ PDF Chat Modeling disorder in graphene 2008 Vitor M. Pereira
J. M. B. Lopes dos Santos
A. H. Castro Neto
1
+ PDF Chat Silicon-based Molecular Electronics 2004 Titash Rakshit
Gengchiau Liang
Avik W. Ghosh
Supriyo Datta
1
+ PDF Chat Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus 2014 Vy Tran
Ryan Soklaski
Yufeng Liang
Li Yang
1
+ PDF Chat Superlattice structures of graphene-based armchair nanoribbons 2008 Hâldun Sevinçli
Mehmet Topsakal
S. Çiraci
1
+ PDF Chat Topological Frustration in Graphene Nanoflakes: Magnetic Order and Spin Logic Devices 2009 Wei L. Wang
Oleg V. Yazyev
Sheng Meng
Efthimios Kaxiras
1
+ PDF Chat Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>WS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> 2014 Alexey Chernikov
Timothy C. Berkelbach
Heather M. Hill
Albert F. Rigosi
Yi-lei Li
Burak Aslan
David R. Reichman
Mark S. Hybertsen
Tony F. Heinz
1
+ PDF Chat First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory 2014 Fabio Caruso
Viktor Atalla
Xinguo Ren
Ángel Rubio
Matthias Scheffler
Patrick Rinke
1
+ PDF Chat Atomically Thin<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>: A New Direct-Gap Semiconductor 2010 Kin Fai Mak
Changgu Lee
James Hone
Jie Shan
Tony F. Heinz
1
+ PDF Chat Crystallographic Etching of Few-Layer Graphene 2008 Sujit S. Datta
Douglas R. Strachan
Samuel M. Khamis
A. T. Charlie Johnson
1
+ PDF Chat Etching and narrowing of graphene from the edges 2010 Xinran Wang
Hongjie Dai
1
+ On-line database of the spectral properties of polycyclic aromatic hydrocarbons 2007 Giuliano Malloci
C. Joblin
G. Mulas
1
+ PDF Chat First-principles<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>DFT</mml:mi><mml:mo>+</mml:mo><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>study of oxygen vacancies in rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mtext>TiO</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:math> 2014 Andrei Malashevich
Manish Jain
Steven G. Louie
1
+ PDF Chat Half-metallic graphene nanoribbons 2006 Young‐Woo Son
Marvin L. Cohen
Steven G. Louie
1
+ PDF Chat Strain modulated band gap of edge passivated armchair graphene nanoribbons 2011 Xihong Peng
Selina Velasquez
1