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Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102301-102301

2018

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Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

New journal of physics, 2019-10, Vol.21 (10), p.105001

2019

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How to remove the spurious resonances from ring polymer molecular dynamics

The Journal of chemical physics, 2014-06, Vol.140 (23), p.234116-234116

2014

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Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

Journal of the American Chemical Society, 2019-02, Vol.141 (6), p.2526-2534

2019

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Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

Journal of physics. Condensed matter, 2015-12, Vol.27 (49), p.493002-493002

2015

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Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102320-102320

2018

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Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

The Journal of chemical physics, 2014-11, Vol.141 (18), p.181101-181101

2014

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Semiconducting Nanowire‐Based Optoelectronic Fibers

Advanced materials (Weinheim), 2017-07, Vol.29 (27), p.n/a

2017

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Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems

The Journal of chemical physics, 2021-05, Vol.154 (17), p.170902-170902

Rossi, Mariana

2021

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Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation

Nano letters, 2022-03, Vol.22 (6), p.2170-2176

2022

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All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

New journal of physics, 2018-07, Vol.20 (7), p.73040

2018

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Unraveling the stability of polypeptide helices: critical role of van der Waals interactions

Physical review letters, 2011-03, Vol.106 (11), p.118102-118102, Article 118102

2011

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Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer

Journal of the American Chemical Society, 2013-06, Vol.135 (22), p.8266-8273

2013

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Macroevolutionary analyses of ciliates associated with hosts support high diversification rates

International journal for parasitology, 2021-10, Vol.51 (11), p.967-976

2021

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Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies

npj computational materials, 2021-10, Vol.7 (1), p.1-10, Article 169

2021

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First record of Trypanosoma (Ornithotrypanum) infecting Neotropical birds

Parasitology research (1987), 2024-03, Vol.123 (3), p.156-156, Article 156

2024

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Assessing the role of taxonomic impediment in the knowledge on geographic distribution of Physidae (Gastropoda: Hygrophila) in South America, using an intensive-data approach

Anais da Academia Brasileira de Ciências, 2024-01, Vol.96 (2), p.e20230972-e20230972

2024

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High infestation and phylogenetic position of Epistylis sp. (Ciliophora, Peritrichia) on Aegla serrana Buckup & Rossi (Crustacea, Anomura) from southern Brazil

Anais da Academia Brasileira de Ciências, 2024-01, Vol.96 (1), p.e20230739-e20230739

2024

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Role of methyl-induced polarization in ion binding

Proceedings of the National Academy of Sciences - PNAS, 2013-08, Vol.110 (32), p.12978-12983

2013

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Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102330-102330

2018

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Molecular diversity and coalescent species delimitation of avian haemosporidian parasites in an endemic bird species of South America

Parasitology research (1987), 2020-12, Vol.119 (12), p.4033-4047

2020

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Comparative evaluation of macroevolutionary regimes of Ruminantia and selected mammalian lineages

Biological journal of the Linnean Society, 2018-03, Vol.123 (4), p.814-824

2018

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Study of the current density of the electrical resistance sintering technique on microstructural and mechanical properties in a β Ti-Nb-Sn ternary alloy

Applied physics. A, Materials science & processing, 2021-10, Vol.127 (10), Article 796

2021

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Molecular diversity and polyparasitism of avian trypanosomes in the Brazilian Atlantic Rainforest

Anais da Academia Brasileira de Ciências, 2024-01, Vol.96 (3), p.e20230629

2024

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Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)

Advanced theory and simulations, 2021-04, Vol.4 (4), p.n/a

2021

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Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

How to remove the spurious resonances from ring polymer molecular dynamics

Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature

Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase

Semiconducting Nanowire‐Based Optoelectronic Fibers

Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems

Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation

All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions

Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer

Macroevolutionary analyses of ciliates associated with hosts support high diversification rates

Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies

First record of Trypanosoma (Ornithotrypanum) infecting Neotropical birds

Assessing the role of taxonomic impediment in the knowledge on geographic distribution of Physidae (Gastropoda: Hygrophila) in South America, using an intensive-data approach

High infestation and phylogenetic position of Epistylis sp. (Ciliophora, Peritrichia) on Aegla serrana Buckup & Rossi (Crustacea, Anomura) from southern Brazil

Role of methyl-induced polarization in ion binding

Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au

Molecular diversity and coalescent species delimitation of avian haemosporidian parasites in an endemic bird species of South America

Comparative evaluation of macroevolutionary regimes of Ruminantia and selected mammalian lineages

Study of the current density of the electrical resistance sintering technique on microstructural and mechanical properties in a β Ti-Nb-Sn ternary alloy

Molecular diversity and polyparasitism of avian trypanosomes in the Brazilian Atlantic Rainforest

Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)

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