Rafael Gutiérrez
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View article: Monosaccharide‐Derived Enantioselectivity in SWCNT Chemoresistive VOC Sensing
Monosaccharide‐Derived Enantioselectivity in SWCNT Chemoresistive VOC Sensing Open
Semiconducting single‐walled carbon nanotubes (sc‐SWCNTs) are of great potential for vapor sensing. However, sc‐SWCNTs lack recognition features for discriminating between sparsely functionalized moieties, molecules with similar structural…
Chirality-Induced Spin–Orbit Coupling and Spin Selectivity Open
We show that a spinor traveling along a one-dimensional helical path develops a spin-orbit coupling as a result of the curvature of the path. We estimate the magnitude of the associated spin polarization and obtain values typical of many h…
View article: Dipole-Induced Inversion of Spin-Dependent Charge Transport through α-Helical Peptide-Based Single-Molecule Junctions
Dipole-Induced Inversion of Spin-Dependent Charge Transport through α-Helical Peptide-Based Single-Molecule Junctions Open
We report on a remarkable phenomenon of interfacial electric dipole inversion coupled to changes in atomic spin densities that translates into the enantiomeric inversion of electron spin-dependent conductance in a 2-terminal single-molecul…
Network modelling of avalanche dynamics in Ag-hBN memristor Open
Certain single memristors and self-assembled neuromorphic networks exhibit correlated electrical noise similar to that found in biological systems. Hence, they can serve as promising platforms to test whether such correlated noise brings a…
Are nonequilibrium effects relevant for chiral molecule discrimination? Open
Sensing and discriminating between enantiomers of chiral molecules remains a significant challenge in the design of sensor platforms. In the case of chemoresistive sensors—where detection relies on changes in electrical response upon analy…
Supramolecular interactions in softwood kraft lignin nanoparticles Open
Conformational rearrangements of lignin chains drive the nucleation of nanoparticles through a synergic effect of hydrogen bonds and π–π stackings.
Are nonequilibrium effects relevant for chiral molecule discrimination? Open
Sensing and discriminating between enantiomers of chiral molecules remains a significant challenge in the design of sensor platforms. In the case of chemoresistive sensors, where detection relies on changes in electrical response upon anal…
Chirality-induced Spin-Orbit Coupling and Spin Selectivity Open
We show that a spinor traveling along a one-dimensional helical path develops a spin-orbit coupling as a result of the curvature of the path. We estimate the magnitude of the associated spin polarization and obtain values typical of many h…
Lateral π-extended helical nanographenes with large spin polarization Open
Lateral extended helical nanographenes (NGs) embedded with undecabenzo[7]helicene exhibit significant spin polarization (up to 80%) as well as robust magnetoresistance (1.5%), highlighting their potential for molecular spintronics applicat…
Mapping the Extended Ground State Reactivity Landscape of a Photoswitchable Molecule at a Single Molecular Level Open
Photoswitchable molecules with structural flexibility can exhibit a complex ground state potential energy landscape due to the accessibility of multiple metastable states at merely low energy barriers. However, conventional bulk analytical…
Computational Design of the Electronic Response for Volatile Organic Compounds Interacting with Doped Graphene Substrates Open
Changes in the work function provide a fingerprint to characterize analyte binding in charge transfer-based sensor devices. Hence, a rational sensor design requires a fundamental understanding of the microscopic factors controlling the mod…
View article: MORE-Q, Dataset for molecular olfactorial receptor engineering by quantum mechanics
MORE-Q, Dataset for molecular olfactorial receptor engineering by quantum mechanics Open
We introduce the MORE-Q dataset, a quantum-mechanical (QM) dataset encompassing the structural and electronic data of non-covalent molecular sensors formed by combining 18 mucin-derived olfactorial receptors with 102 body odor volatilome (…
Network-theory based modeling of avalanche dynamics in percolative tunnelling networks Open
Brain-like self-assembled networks can infer and analyze information out of unorganized noisy signals with minimal power consumption. These networks are characterized by spatiotemporal avalanches and their crackling behavior, and their phy…
UNRAVELING THE IMPACT OF NITROGEN DOPED GRAPHENE ON THE SENSING OF VOLATILE ORGANIC COMPOUNDS: A DFT STUDY Open
Understanding the interaction mechanisms between volatile organic compounds (VOCs) with graphene-based materials is the primary and crucial step for human health and the advancement of digital olfaction. In this study, we investigated the …
View article: Enhancing the Carrier Transport in Monolayer MoS<sub>2</sub> through Interlayer Coupling with 2D Covalent Organic Frameworks
Enhancing the Carrier Transport in Monolayer MoS<sub>2</sub> through Interlayer Coupling with 2D Covalent Organic Frameworks Open
The coupling of different 2D materials (2DMs) to form van der Waals heterostructures (vdWHs) is a powerful strategy for adjusting the electronic properties of 2D semiconductors, for applications in opto‐electronics and quantum computing. 2…
Electron Spin Polarization as a Predictor of Chiroptical Activity in Helical Molecules Open
Chiral structures, breaking spatial inversion symmetry, exhibit non-zero chiroptical activity (COA) due to the interaction between their electric and magnetic responses under external electromagnetic fields, an effect that is otherwise abs…
Hydrogel‐Gated Silicon Nanotransistors for SARS‐CoV‐2 Antigen Detection in Physiological Ionic Strength Open
The recent Coronavirus Disease 2019 (COVID‐19) outbreak strongly propels advancements in biosensor technology, leading to the emergence of novel methods for virus detection. Among them, those using nanostructured field‐effect transistors (…
Hydrogel-gated silicon nanotransistors for SARS-CoV-2 antigen detection in physiological ionic strength Open
The recent COVID-19 outbreak has strongly pushed the field of biosensors, resulting in multiple new approaches for quantitative virus detection. Among them, those using nanostructured field-effect transistors (FETs) as transducers provide …
Dithienylethene‐Based Single Molecular Photothermal Linear Actuator Open
By employing a mechanically controllable break junction technique, we have realized an ideal single molecular linear actuator based on dithienylethene (DTE) based molecular architecture, which undergoes reversible photothermal isomerizatio…
Magnetoresistive Single‐Molecule Junctions: the Role of the <i>Spinterface</i> and the <i>CISS</i> Effect Open
This review is an effort in putting together the latest results about room‐temperature magnetoresistive (MR) effects in nanoscale/single‐molecule electronic devices consisting of one (few) molecule(s) placed in electrical contact between t…
Electronic and thermal signatures of phosphorene grain boundaries under uniaxial strain Open
peer reviewed
Atomistic Modelling of Energy Dissipation in Nanoscale Gears Open
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards …
The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules Open
Dispersion interactions are one of the components of van der Waals (vdW) forces that play a key role in the understanding of intermolecular interactions in many physical, chemical, and biological processes. The theory of dispersion forces …
Atomistic Modelling of Energy Dissipation in Nanoscale Gears Open
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards …
View article: A Chirality-Based Quantum Leap
A Chirality-Based Quantum Leap Open
There is increasing interest in the study of chiral degrees of freedom occurring in matter and in electromagnetic fields. Opportunities in quantum sciences will likely exploit two main areas that are the focus of this Review: (1) recent ob…
A nanographene disk rotating a single molecule gear on a Cu(111) surface Open
On Cu(111) surface and in interaction with a single hexa-tert-butylphenylbenzene molecule-gear, the rotation of a graphene nanodisk was studied using the large-scale atomic/molecular massively parallel simulator molecular dynamics simulato…
Effect of lubricants on the rotational transmission between solid-state gears Open
Lubricants are widely used in macroscopic mechanical systems to reduce friction and wear. However, on the microscopic scale, it is not clear to what extent lubricants are beneficial. Therefore, in this study, we consider two diamond solid-…