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List of works by Mariana Rossi

Activation Energy of Organic Cation Rotation in CHNHPbI and CDNHPbI: Quasi-Elastic Neutron Scattering Measurements and First-Principles Analysis Including Nuclear Quantum Effects

scientific article published on 05 July 2018

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol. ⬇️

scientific article published on 8 September 2016

Assessment of Approximate Methods for Anharmonic Free Energies

scientific article published on 08 October 2019

Characterization of a trans-trans Carbonic Acid-Fluoride Complex by Infrared Action Spectroscopy in Helium Nanodroplets

scientific article published on 27 March 2019

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

scientific article published in November 2014

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

scientific article published in March 2018

Designing real nanotube-based gas sensors

scientific article published on 29 April 2008

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals.

scientific article published on 10 November 2011

Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications

scientific article published in 2022

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

scientific article published on 01 February 2019

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.

scientific article published in March 2015

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

scientific article published in March 2018

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

scientific article

How to remove the spurious resonances from ring polymer molecular dynamics ⬇️

article

Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length

scientific article

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs ⬇️

scientific article published on 19 May 2016

Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer

scientific article published on 24 May 2013

Learning Electron Densities in the Condensed Phase

scientific article published on 21 October 2021

Native like helices in a specially designed β peptide in the gas phase

scientific article published on February 2015

Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires.

scientific article published on 21 July 2016

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

scientific article published in July 2017

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

scientific article published in March 2018

Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110)

scientific article published on 29 January 2019

Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?

Semiconducting Nanowire-Based Optoelectronic Fibers.

scientific article published on 12 May 2017

Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects ⬇️

scientific article published on 12 October 2015

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

scientific article published on 16 March 2011

Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).

scientific article published on 22 January 2014

Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation.

scientific article published on 10 December 2012

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