Mariana Rossi Carvalho

Possui graduação em Física Bacharelado pela Universidade de São Paulo (2004), mestrado em Fisica pelo Instituto de Fisica da Universidade de Sao Paulo (2007) e doutorado em Fisica pela Technische Universität Berlin e Fritz-Haber Institut Der Max-Planck-Gesellschaft (2011). Atualmente é lider de grupo em Hamburgo, no MPI for Structure and Dynamics of Matter (Max Planck Gesellschaft). Tem experiência na área de Física, com ênfase em Físico-Química e Matédia Condensada.

Informações coletadas do Lattes em 11/01/2026

Acadêmico

Formação acadêmica

Doutorado em Physics

2007 - 2011

Fritz-Haber Institut Der Max-Planck-Gesellschaft
Título: Ab initio study of alanine-based polypeptide secondary-structure motifs in the gas phase
Orientador: Matthias Scheffler
Coorientador: Volker Blum. Bolsista do(a): Max Planck Gesellschaft, MPG, Alemanha. Palavras-chave: DFT; proteins; folding; simulations; code development; polypeptides. Grande área: Ciências Exatas e da TerraGrande Área: Ciências Exatas e da Terra / Área: Física / Subárea: Física da Matéria Condensada / Especialidade: Transp. Eletrônicos e Prop. Elétricas de Superfícies; Interfaces e Películas. Grande Área: Ciências Exatas e da Terra / Área: Química / Subárea: Físico-Química / Especialidade: Termodinâmica Química.

Mestrado em Fisica

2005 - 2007

Instituto de Física da Universidade de São Paulo
Título: Estudo teórico de sensores baseados em nanotubos de CNx utilizando cálculos ab initio
, Ano de Obtenção: 2007.Antônio José Roque da Silva.Bolsista do(a): Fundação de Amparo à Pesquisa do Estado de São Paulo, FAPESP, Brasil. Palavras-chave: Amônia; Nitrogênio; Defeitos; Nanotubos de carbono; sensores.Grande área: Ciências Exatas e da TerraGrande Área: Ciências Exatas e da Terra / Área: Física / Subárea: Física da Matéria Condensada.

Graduação em Física Bacharelado

2001 - 2004

Universidade de São Paulo
Título: Estudo da Difusão de Átomos de Ouro em Nanotubos de Carbono
Orientador: Antônio José Roque da Silva
Bolsista do(a): Conselho Nacional de Desenvolvimento Científico e Tecnológico, CNPq, Brasil.

Pós-doutorado

2015 - 2016

Pós-Doutorado. , Ecole Polytechnique Fédérale de Lausanne, EPFL, Suiça.

2013 - 2015

Pós-Doutorado. , University of Oxford, OX, Inglaterra. , Bolsista do(a): Deutsche Forschungsgemeinschaft, DFG, Alemanha.

2012 - 2013

Pós-Doutorado. , Fritz-Haber-Institut der Max-Planck-Gesellschaft, FHI, Alemanha. , Bolsista do(a): Max-Planck-Gesellschaft, MPG, Alemanha.

Idiomas

Inglês

Compreende Bem, Fala Bem, Lê Bem, Escreve Bem.

Espanhol

Compreende Bem, Fala Bem, Lê Bem, Escreve Razoavelmente.

Português

Compreende Bem, Fala Bem, Lê Bem, Escreve Bem.

Italiano

Compreende Bem, Fala Bem, Lê Bem, Escreve Razoavelmente.

Francês

Compreende Razoavelmente, Fala Razoavelmente, Lê Bem, Escreve Razoavelmente.

Alemão

Compreende Bem, Fala Bem, Lê Bem, Escreve Bem.

Áreas de atuação

Grande área: Ciências Exatas e da Terra / Área: Física.

Grande área: Ciências Exatas e da Terra / Área: Física / Subárea: Física da Matéria Condensada/Especialidade: NANOTECNOLOGIA.

Participação em eventos

13th Brazilian Workshop on Smiconductor Physics.Theoretical study of nitrogen doped carbon nantubes and its application as gas sensors.. 2007. (Oficina).

XXIX Encontro Nacional da Matéria Condensada.Theoretical study of nitrogen doped carbon nantubes and its application as gas sensors.. 2006. (Encontro).

XIII Simpósio Brasileiro de Química Teórica.Ab Initio study of NH3 sensors based on CNx nanotubes. 2005. (Simpósio).

III Escola de Inverno LNLS.Escola de inverno no Laboratório Nacional de Luz Síncrotron. 2003. (Oficina).

V Latinamerican Symposium on Nuclear physics. Congresso de Física Nuclear. 2003. (Congresso).

Produções bibliográficas

NEEF, ALEXANDER ; Rossi, Mariana ; WOLF, MARTIN ; ERNSTORFER, RALPH ; SEILER, HÉLÈNE . On the Role of Nuclear Motion in Singlet Exciton Fission: The Case of Single-Crystal Pentacene. PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE , v. 221, p. 202300304, 2024.
BAUER, STEFAN ; BENNER, PETER ; BEREAU, TRISTAN ; Blum, Volker ; BOLEY, MARIO ; CARBOGNO, CHRISTIAN ; CATLOW, C RICHARD A ; DEHM, GERHARD ; EIBL, SEBASTIAN ; ERNSTORFER, RALPH ; FEKETE, ÁDÁM ; FOPPA, LUCAS ; FRATZL, PETER ; FREYSOLDT, CHRISTOPH ; GAULT, BAPTISTE ; GHIRINGHELLI, LUCA M ; GIRI, SAJAL K ; GLADYSHEV, ANTON ; GOYAL, PAWAN ; CARVALHO, Mariana Rossi . Roadmap on data-centric materials science. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING , v. 32, p. 063301, 2024.
SCHOBERT, ARNE ; BERGES, JAN ; VAN LOON, ERIK G. C. P. ; SENTEF, MICHAEL A. ; BRENER, SERGEY ; Rossi, Mariana ; WEHLING, TIM O. . Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials. SCIPOST PHYSICS , v. 16, p. 046, 2024.
KOKOTT, SEBASTIAN ; MERZ, FLORIAN ; YAO, YI ; CARBOGNO, CHRISTIAN ; Rossi, Mariana ; HAVU, VILLE ; RAMPP, MARKUS ; Scheffler, Matthias ; Blum, Volker . Efficient all-electron hybrid density functionals for atomistic simulations beyond 10-000 atoms. JOURNAL OF CHEMICAL PHYSICS , v. 161, p. 024112, 2024.
BRIDGE, OLIVER ; LAZZARONI, PAOLO ; MARTINAZZO, ROCCO ; Rossi, Mariana ; ALTHORPE, STUART C. ; LITMAN, YAIR . Quantum rates in dissipative systems with spatially varying friction. JOURNAL OF CHEMICAL PHYSICS , v. 161, p. 024110, 2024.
LITMAN, YAIR ; KAPIL, VENKAT ; FELDMAN, YOTAM M. Y. ; TISI, DAVIDE ; BEGU?I', TOMISLAV ; FIDANYAN, KAREN ; FRAUX, GUILLAUME ; HIGER, JACOB ; KELLNER, MATTHIAS ; LI, TAO E. ; PÓS, ESZTER S. ; STOCCO, ELIA ; TRENINS, GEORGE ; HIRSHBERG, BARAK ; Rossi, Mariana ; CERIOTTI, MICHELE . i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations. JOURNAL OF CHEMICAL PHYSICS , v. 161, p. 062504, 2024.
SIMON, J. RIKA ; MAKSIMOV, DMITRII ; LOTZE, CHRISTIAN ; WIECHERS, PAUL ; FELIPE, JUAN PABLO GUERRERO ; KOBIN, BJÖRN ; SCHWARZ, JUTTA ; HECHT, STEFAN ; FRANKE, KATHARINA J. ; Rossi, Mariana . Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in. PHYSICAL REVIEW B , v. 110, p. 045407, 2024.
AKKOUSH, ALAA ; LITMAN, YAIR ; Rossi, Mariana . A Hybrid-Density Functional Theory Study of Intrinsic Point Defects in MX (M-=-Mo, W; X-=-S, Se) Monolayers. PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE , v. 221, p. 2300180, 2024.
GRISAFI, ANDREA ; LEWIS, ALAN M. ; Rossi, Mariana ; CERIOTTI, MICHELE . Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density. Journal of Chemical Theory and Computation , v. 19, p. 4451-4460, 2023.
LEROUX, JULIETTE ; KOTOBI, AMIR ; HIRSCH, KONSTANTIN ; LAU, TOBIAS ; ORTIZ-MAHECHA, CARLOS ; MAKSIMOV, DMITRII ; MEIßNER, ROBERT ; OOSTENRIJK, BART ; Rossi, Mariana ; SCHUBERT, KAJA ; TIMM, MARTIN ; TRINTER, FLORIAN ; UNGER, ISAAK ; ZAMUDIO-BAYER, VICENTE ; SCHWOB, LUCAS ; BARI, SADIA . Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 25, p. 25603-25618, 2023.
CHRISTIANSEN, DOMINIK ; SELIG, MALTE ; Rossi, Mariana ; KNORR, ANDREAS . Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors. PHYSICAL REVIEW B , v. 107, p. L041401, 2023.
KOTOBI, AMIR ; SCHWOB, LUCAS ; VONBUN-FELDBAUER, GREGOR B. ; Rossi, Mariana ; GASPAROTTO, PIERO ; FEILER, CHRISTIAN ; BERDEN, GIEL ; OOMENS, JOS ; OOSTENRIJK, BART ; SCUDERI, DEBORA ; BARI, SADIA ; MEIßNER, ROBERT H. . Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble. COMMUNICATIONS CHEMISTRY , v. 6, p. 46, 2023.
FIDANYAN, KAREN ; LIU, GUOYUAN ; Rossi, Mariana . study of water dissociation on a charged Pd(111) surface. JOURNAL OF CHEMICAL PHYSICS , v. 158, p. 094707, 2023.
LEWIS, ALAN M. ; LAZZARONI, PAOLO ; Rossi, Mariana . Predicting the electronic density response of condensed-phase systems to electric field perturbations. JOURNAL OF CHEMICAL PHYSICS , v. 159, p. 014103, 2023.
LITMAN, YAIR ; BONAFÉ, FRANCO P. ; AKKOUSH, ALAA ; APPEL, HEIKO ; Rossi, Mariana . First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images. Journal of Physical Chemistry Letters , v. 14, p. 6850-6859, 2023.
GAVINI, VIKRAM ; BARONI, STEFANO ; Blum, Volker ; BOWLER, DAVID R ; BUCCHERI, ALEXANDER ; CHELIKOWSKY, JAMES R ; DAS, SAMBIT ; DAWSON, WILLIAM ; DELUGAS, PIETRO ; DOGAN, MEHMET ; DRAXL, CLAUDIA ; GALLI, GIULIA ; GENOVESE, LUIGI ; GIANNOZZI, PAOLO ; GIANTOMASSI, MATTEO ; GONZE, XAVIER ; GOVONI, MARCO ; GYGI, FRANÇOIS ; GULANS, ANDRIS ; CARVALHO, Mariana Rossi . Roadmap on electronic structure codes in the exascale era. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING , v. 31, p. 063301, 2023.
LITMAN, Y. ; PÓS, E. S. ; BOX, C. L. ; MARTINAZZO, R. ; MAURER, R. J. ; Rossi, M. . Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory. JOURNAL OF CHEMICAL PHYSICS , v. 156, p. 194106, 2022.
CIRERA, BORJA ; LITMAN, YAIR ; LIN, CHENFANG ; AKKOUSH, ALAA ; HAMMUD, ADNAN ; WOLF, MARTIN ; Rossi, Mariana ; KUMAGAI, TAKASHI . Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation. NANO LETTERS , v. 22, p. 2170-2176, 2022.
LITMAN, Y. ; PÓS, E. S. ; BOX, C. L. ; MARTINAZZO, R. ; MAURER, R. J. ; Rossi, M. . Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications. JOURNAL OF CHEMICAL PHYSICS , v. 156, p. 194107, 2022.
MAKSIMOV, DMITRII ; BALDAUF, CARSTEN ; Rossi, Mariana . The conformational space of a flexible amino acid at metallic surfaces. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 121, p. e26369, 2021.
KÖNIG, CAROLIN ; KREWALD, VERA ; ROEMELT, MICHAEL ; Rossi, Mariana . Germany?s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 121, p. e26587, 2021.
FIDANYAN, KAREN ; HAMADA, IKUTARO ; Rossi, Mariana . Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111). Advanced Theory And Simulations , v. 4, p. 2000241, 2021.
Rossi, Mariana . Progress and challenges in simulations of quantum nuclei in weakly bonded systems. JOURNAL OF CHEMICAL PHYSICS , v. 154, p. 170902, 2021.
SEILER, HÉLÈNE ; KRYNSKI, MARCIN ; ZAHN, DANIELA ; HAMMER, SEBASTIAN ; WINDSOR, YOAV WILLIAM ; VASILEIADIS, THOMAS ; PFLAUM, JENS ; ERNSTORFER, RALPH ; Rossi, Mariana ; SCHWOERER, HEINRICH . Nuclear dynamics of singlet exciton fission in pentacene single crystals. SCIENCE ADVANCES , v. 7, p. eabg0869, 2021.
PARK, SOOHYUNG ; WANG, HAIYUAN ; SCHULTZ, THORSTEN ; SHIN, DONGGUEN ; OVSYANNIKOV, RUSLAN ; ZACHARIAS, MARIOS ; MAKSIMOV, DMITRII ; MEISSNER, MATTHIAS ; HASEGAWA, YURI ; YAMAGUCHI, TAKUMA ; KERA, SATOSHI ; ALJARB, AREEJ ; HAKAMI, MARIAM ; LI, LAIN'JONG ; TUNG, VINCENT ; AMSALEM, PATRICK ; Rossi, Mariana ; KOCH, NORBERT . Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. ADVANCED MATERIALS , v. 33, p. 2008677, 2021.
KRYNSKI, MARCIN ; Rossi, Mariana . Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies. npj Computational Materials , v. 7, p. 169, 2021.
LEWIS, ALAN M. ; GRISAFI, ANDREA ; CERIOTTI, MICHELE ; Rossi, Mariana . Learning Electron Densities in the Condensed Phase. Journal of Chemical Theory and Computation , v. 17, p. 7203-7214, 2021.
LITMAN, YAIR ; BEHLER, JÖRG ; Rossi, Mariana . Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. FARADAY DISCUSSIONS , v. 221, p. 526-546, 2020.
ALTHORPE, STUART C. ; BARFORD, WILLIAM ; BLUMBERGER, JOCHEN ; BUNGEY, CALLUM ; BURGHARDT, IRENE ; DATTA, ANIMESH ; GHOSH, SOUMYA ; GIANNINI, SAMUELE ; GRÜNBAUM, TOBIAS ; HABERSHON, SCOTT ; HAMMES-SCHIFFER, SHARON ; HAY, SAM ; IYENGAR, SRINIVASAN ; JONES, GARTH ; KELLY, AARON ; KOMAROVA, KSENIA ; LAWRENCE, JOSEPH ; LITMAN, YAIR ; MANNOUCH, JONATHAN ; CARVALHO, Mariana Rossi . Emerging opportunities and future directions: general discussion. FARADAY DISCUSSIONS , v. 221, p. 564-581, 2020.
ALTHORPE, STUART C. ; ALVERTIS, ANTONIOS M. ; BARFORD, WILLIAM ; BENSON, RAZ L. ; BURGHARDT, IRENE ; GIANNINI, SAMUELE ; HABERSHON, SCOTT ; HAMMES-SCHIFFER, SHARON ; HAY, SAM ; IYENGAR, SRINIVASAN ; KELLY, AARON ; KOMAROVA, KSENIA ; LAWRENCE, JOSEPH ; LITMAN, YAIR ; MARTENS, CRAIG ; MAURER, REINHARD J. ; PLANT, DAVE ; Rossi, Mariana ; SAKAUSHI, KEN ; SCHILE, ADDISON . Zero-point energy and tunnelling: general discussion. FARADAY DISCUSSIONS , v. 221, p. 478-500, 2020.
JACOBS, MATHEUS ; KRUMLAND, JANNIS ; VALENCIA, ANA M. ; WANG, HAIYUAN ; Rossi, Mariana ; COCCHI, CATERINA . Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics-X , v. 5, p. 1749883, 2020.
LITMAN, YAIR ; Rossi, Mariana . Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. PHYSICAL REVIEW LETTERS , v. 125, p. 216001, 2020.
JANKE, SVENJA M ; Rossi, Mariana ; LEVCHENKO, SERGEY V ; KOKOTT, SEBASTIAN ; Scheffler, Matthias ; Blum, Volker . Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory. Electronic Structure , v. 2, p. 035002, 2020.
KAPIL, VENKAT ; Rossi, Mariana ; MARSALEK, ONDREJ ; PETRAGLIA, RICCARDO ; LITMAN, YAIR ; SPURA, THOMAS ; CHENG, BINGQING ; CUZZOCREA, ALICE ; MEIßNER, ROBERT H. ; WILKINS, DAVID M. ; HELFRECHT, BENJAMIN A. ; JUDA, PRZEMYS'AW ; BIENVENUE, SÉBASTIEN P. ; FANG, WEI ; KESSLER, JAN ; POLTAVSKY, IGOR ; VANDENBRANDE, STEVEN ; WIEME, JELLE ; CORMINBOEUF, CLEMENCE ; KÜHNE, THOMAS D. . i-PI 2.0: A universal force engine for advanced molecular simulations. COMPUTER PHYSICS COMMUNICATIONS , v. 236, p. 214-223, 2019.
LITMAN, YAIR ; RICHARDSON, JEREMY O. ; KUMAGAI, TAKASHI ; Rossi, Mariana . Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 141, p. 2526-2534, 2019.
WANG, HAIYUAN ; LEVCHENKO, SERGEY V. ; SCHULTZ, THORSTEN ; KOCH, NORBERT ; Scheffler, Matthias ; Rossi, Mariana . Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111). Advanced Electronic Materials , v. 5, p. 1800891, 2019.
LIN, CHENFANG ; DURANT, EMILE ; PERSSON, MATS ; Rossi, Mariana ; KUMAGAI, TAKASHI . Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110). Journal of Physical Chemistry Letters , v. 10, p. 645-649, 2019.
THOMAS, DANIEL A. ; MUCHA, EIKE ; LETTOW, MAIKE ; Meijer, Gerard ; Rossi, Mariana ; von Helden, Gert . Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 141, p. 5815-5823, 2019.
RAIMBAULT, NATHANIEL ; ATHAVALE, VISHIKH ; Rossi, Mariana . Anharmonic effects in the low-frequency vibrational modes of aspirin and paracetamol crystals. PHYSICAL REVIEW MATERIALS , v. 3, p. 053605, 2019.
RAIMBAULT, NATHANIEL ; GRISAFI, ANDREA ; CERIOTTI, MICHELE ; Rossi, Mariana . Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals. NEW JOURNAL OF PHYSICS , v. 21, p. 105001, 2019.
KAPIL, VENKAT ; ENGEL, EDGAR ; Rossi, Mariana ; CERIOTTI, MICHELE . Assessment of Approximate Methods for Anharmonic Free Energies. Journal of Chemical Theory and Computation , v. 15, p. 5845-5857, 2019.
Rossi, Mariana ; KAPIL, VENKAT ; CERIOTTI, MICHELE . Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. JOURNAL OF CHEMICAL PHYSICS , v. 148, p. 102301, 2018.
LITMAN, YAIR ; DONADIO, DAVIDE ; CERIOTTI, MICHELE ; Rossi, Mariana . Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. JOURNAL OF CHEMICAL PHYSICS , v. 148, p. 102320, 2018.
LI, JINGRUI ; BOUCHARD, MATHILDE ; REISS, PETER ; ALDAKOV, DMITRY ; POUGET, STÉPHANIE ; DEMADRILLE, RENAUD ; AUMAITRE, CYRIL ; FRICK, BERNHARD ; DJURADO, DAVID ; Rossi, Mariana ; RINKE, PATRICK . Activation Energy of Organic Cation Rotation in CH NH PbI and CD NH PbI : Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects. Journal of Physical Chemistry Letters , v. 9, p. 3969-3977, 2018.
SHANG, HONGHUI ; RAIMBAULT, NATHANIEL ; RINKE, PATRICK ; Scheffler, Matthias ; Rossi, Mariana ; CARBOGNO, CHRISTIAN . All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. NEW JOURNAL OF PHYSICS , v. 20, p. 073040, 2018.
KUMAGAI, TAKASHI ; LADENTHIN, JANINA N. ; LITMAN, YAIR ; Rossi, Mariana ; GRILL, LEONHARD ; GAWINKOWSKI, SYLWESTER ; WALUK, JACEK ; PERSSON, MATS . Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. JOURNAL OF CHEMICAL PHYSICS , v. 148, p. 102330, 2018.
YAN, WEI ; QU, YUNPENG ; GUPTA, TAPAJYOTI DAS ; DARGA, AROUNA ; NGUYÊN, DANG TÙNG ; PAGE, ALEXIS GÉRALD ; Rossi, Mariana ; CERIOTTI, MICHELE ; SORIN, FABIEN . Semiconducting Nanowire-Based Optoelectronic Fibers. ADVANCED MATERIALS , v. 29, p. 1700681, 2017.
AL-HAMDANI, YASMINE S. ; Rossi, Mariana ; ALFÈ, DARIO ; TSATSOULIS, THEODOROS ; RAMBERGER, BENJAMIN ; BRANDENBURG, JAN GERIT ; ZEN, ANDREA ; KRESSE, GEORG ; GRÜNEIS, ANDREAS ; Tkatchenko, Alexandre ; MICHAELIDES, ANGELOS . Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. JOURNAL OF CHEMICAL PHYSICS , v. 147, p. 044710, 2017.
FANG, WEI ; CHEN, JI ; Rossi, Mariana ; FENG, YEXIN ; LI, XIN-ZHENG ; MICHAELIDES, ANGELOS . Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs. Journal of Physical Chemistry Letters , v. 7, p. 2125-2131, 2016.
Rossi, Mariana ; CERIOTTI, MICHELE ; MANOLOPOULOS, DAVID E. . Nuclear Quantum Effects in H and OH Diffusion along Confined Water Wires. Journal of Physical Chemistry Letters , v. 7, p. 3001-3007, 2016.
Rossi, Mariana ; GASPAROTTO, PIERO ; CERIOTTI, MICHELE . Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol. PHYSICAL REVIEW LETTERS , v. 117, p. 115702, 2016.
SCHUBERT, FRANZISKA ; Pagel, Kevin ; Rossi, Mariana ; WARNKE, STEPHAN ; SALWICZEK, MARIO ; KOKSCH, BEATE ; von Helden, Gert ; Blum, Volker ; BALDAUF, CARSTEN ; Scheffler, Matthias . Native like helices in a specially designed β peptide in the gas phase. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 17, p. 5376-5385, 2015.
BALDAUF, CARSTEN ; Rossi, Mariana . Going clean: structure and dynamics of peptides in the gas phase and paths to solvation. JOURNAL OF PHYSICS-CONDENSED MATTER , v. 27, p. 493002, 2015.
SCHUBERT, FRANZISKA ; Rossi, Mariana ; BALDAUF, CARSTEN ; Pagel, Kevin ; WARNKE, STEPHAN ; von Helden, Gert ; FILSINGER, FRANK ; Kupser, Peter ; Meijer, Gerard ; SALWICZEK, MARIO ; KOKSCH, BEATE ; Scheffler, Matthias ; Blum, Volker . Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala -Lys + H vs. Ac-Lys-Ala + H and the current reach of DFT. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 17, p. 7373-7385, 2015.
Rossi, Mariana ; FANG, WEI ; MICHAELIDES, ANGELOS . Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects. Journal of Physical Chemistry Letters , v. 6, p. 4233-4238, 2015.
Rossi, Mariana ; LIU, HANCHAO ; PAESANI, FRANCESCO ; BOWMAN, JOEL ; CERIOTTI, MICHELE . Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase. JOURNAL OF CHEMICAL PHYSICS , v. 141, p. 181101, 2014.
Rossi, Mariana ; CHUTIA, SUCISMITA ; Scheffler, Matthias ; Blum, Volker . Validation Challenge of Density-Functional Theory for Peptides-Example of Ac-Phe-Ala -LysH. JOURNAL OF PHYSICAL CHEMISTRY A , v. 118, p. 7349-7359, 2014.
Rossi, Mariana ; CERIOTTI, MICHELE ; MANOLOPOULOS, DAVID E. . How to remove the spurious resonances from ring polymer molecular dynamics. JOURNAL OF CHEMICAL PHYSICS , v. 140, p. 234116, 2014.
Rossi, Mariana ; Scheffler, Matthias ; Blum, Volker . Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. JOURNAL OF PHYSICAL CHEMISTRY B , v. 117, p. 5574-5584, 2013.
Rossi, M. ; TKATCHENKO, A. ; REMPE, S. B. ; VARMA, S. . Role of methyl-induced polarization in ion binding. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA , v. 110, p. 12978-12983, 2013.
HEINE, NADJA ; FAGIANI, MATIAS R. ; Rossi, Mariana ; WENDE, TORSTEN ; BERDEN, GIEL ; Blum, Volker ; ASMIS, KNUT R. . Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY , v. 135, p. 8266-8273, 2013.
CHUTIA, SUCISMITA ; Rossi, Mariana ; Blum, Volker . Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation. JOURNAL OF PHYSICAL CHEMISTRY B , v. 116, p. 14788-14804, 2012.
Tkatchenko, Alexandre ; CARVALHO, Mariana Rossi ; Blum, Volker ; Ireta, Joel ; Scheffler, Matthias . Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions. Physical Review Letters (Print) , v. 106, p. 118102, 2011.
Marom, Noa ; Tkatchenko, Alexandre ; Rossi, Mariana ; Gobre, Vivekanand V. ; Hod, Oded ; Scheffler, Matthias ; Kronik, Leeor . Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals. Journal of Chemical Theory and Computation , v. 7, p. 3944-3951, 2011.
Rossi, Mariana ; Blum, Volker ; Kupser, Peter ; von Helden, Gert ; Bierau, Frauke ; Pagel, Kevin ; Meijer, Gerard ; Scheffler, Matthias . Secondary Structure of Ac-Ala -LysH Polyalanine Peptides ( = 5,10,15) in Vacuo: Helical or Not?. J PHYS CHEM LETT , v. 1, p. 3465-3470, 2010.
Rocha, A R ; Rossi, Mariana ; Silva, Antônio J R da ; Fazzio, A . Realistic calculations of carbon-based disordered systems. Journal of Physics D: Applied Physics , v. 43, p. 374002, 2010.
Rocha, A. ; Rossi, M. ; Fazzio, A. ; da Silva, Antonio . Designing Real Nanotube-Based Gas Sensors. Physical Review Letters (Print) , v. 100, p. 176803, 2008.

Prêmios

2024

Nernst Haber Bodenstein Preis, Bunsen Gesellschaft.

2019

Lise Meitner Excellence Award, Max Planck Scoeity.

2013

Otto Hahn Award of the Max Planck Society, Max Planck Society.

Histórico profissional

Endereço profissional

Fritz-Haber-Institut der Max-Planck-Gesellschaft. , Faradayweg 4-6, 14195 - Berlim, - Alemanha, Telefone: (0049) 3084134828, URL da Homepage:

Experiência profissional

2002 - 2004

Universidade de São Paulo

Vínculo: Outro, Enquadramento Funcional: Estudante de Iniciação Científica, Carga horária: 10

2016 - 2019

Max Planck Gesellschaft

Vínculo: Servidor Público, Enquadramento Funcional: Lider de Grupo, Carga horária: 40, Regime: Dedicação exclusiva.

2020 - Atual

Max Planck Institut für Struktur und Dynamik der Materie

Vínculo: Servidor Público, Enquadramento Funcional: Independent Group Leader, Carga horária: 40, Regime: Dedicação exclusiva.