Publicacións (36) Publicacións de NICOLAS OTERO MARTINEZ

2023

  1. A computational study of two promising tweezers

    Theoretical Chemistry Accounts, Vol. 142, Núm. 10

  2. Between electron delocalization and low-lying excited states of BN-doped aromatic hydrocarbons

    Chemical Physics Letters, Vol. 825

  3. On the Optical Properties of Diamino-Pillared Graphene Architectures

    Journal of Physical Chemistry C, Vol. 127, Núm. 14, pp. 6959-6973

  4. Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

    Chemosensors, Vol. 11, Núm. 5

2020

  1. From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- And Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses

    Journal of Physical Chemistry C, Vol. 124, Núm. 38, pp. 21063-21074

  2. Unimolecular Electrical Rectification Understood through Electron Deformation Orbitals

    Journal of Physical Chemistry C, Vol. 124, Núm. 33, pp. 17924-17931

2019

  1. A new method to analyze and understand molecular linear and nonlinear optical responses: Via field-induced functions: A straightforward alternative to sum-over-states (SOS) analysis

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 11, pp. 6274-6286

  2. Graphene molecules as platforms for SERS detection: A future perspective

    Handbook of Graphene (Wiley Blackwell), pp. 431-464

  3. Potential application of h-BNC structures in SERS and SEHRS spectroscopies: A theoretical perspective

    Sensors (Switzerland), Vol. 19, Núm. 8

2018

  1. A computational study of photonic materials based on Ni bis(dithiolene) fused with benzene, possessing gigantic second hyperpolarizabilities

    Journal of Materials Chemistry C, Vol. 6, Núm. 1, pp. 91-110

  2. Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: π electron density as requirement to follow the B, N doping guidelines

    Theoretical Chemistry Accounts, Vol. 137, Núm. 2

2017

  1. Exploring the linear optical properties of borazine (B3N3) doped graphenes. 0D flakes vs 2D sheets

    Journal of Physical Chemistry C, Vol. 121, Núm. 1, pp. 709-722

  2. Quadratic nonlinear optical (NLO) properties of borazino (B3N3)-doped nanographenes

    Journal of Materials Chemistry C, Vol. 5, Núm. 32, pp. 8273-8287

2016

  1. A Computational Study of the Interaction and Polarization Effects of Complexes Involving Molecular Graphene and C60 or a Nucleobases

    Journal of Physical Chemistry A, Vol. 120, Núm. 2, pp. 284-298

  2. A series of novel derivatives with giant second hyperpolarizabilities, based on radiaannulenes, tetrathiafulvalene, nickel dithiolene, and their lithiated analogues

    Journal of Physical Chemistry C, Vol. 120, Núm. 17, pp. 9419-9435

  3. Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 36, pp. 25315-25328

2015

  1. Electric property variations in nanosized hexagonal boron nitride/graphene hybrids

    Journal of Physical Chemistry C, Vol. 119, Núm. 21, pp. 11872-11885

  2. Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability

    Journal of Computational Chemistry, Vol. 36, Núm. 24, pp. 1831-1841

2014

  1. Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study

    Journal of Computational Chemistry, Vol. 35, Núm. 11, pp. 829-838

  2. Unleashing the quadratic nonlinear optical responses of graphene by confining white-graphene (h -BN) sections in its framework

    Journal of the American Chemical Society, Vol. 136, Núm. 20, pp. 7464-7473