Lista de obras -

-Vanillin Derived Schiff Bases and Their Organotin(IV) Compounds: Synthesis, Structural Characterisation, In-Silico Studies and Cytotoxicity

artículo científico publicado en 2019

3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations

artículo científico publicado en 2014

A global reaction route mapping-based kinetic Monte Carlo algorithm.

artículo científico publicado en 2016

Ab initio study of ground state MH2, HMHe+ and MHe2(2+), M = Mg, Ca

scientific article published on 21 December 2007

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers

artículo científico publicado en 2018

Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

artículo científico publicado en 2014

Boron Nitride Nanotube Nucleation via Network Fusion during Catalytic Chemical Vapor Deposition

scientific article published on 19 August 2019

Catalytic CVD synthesis of boron nitride and carbon nanomaterials - synergies between experiment and theory

artículo científico

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

artículo científico publicado en 2019

Combined friction force microscopy and quantum chemical investigation of the tribotronic response at the propylammonium nitrate-graphite interface

artículo científico publicado en 2015

Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.

artículo científico publicado en 2015

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Density functional tight binding-based free energy simulations in the DFTB+ program

scientific article published on 20 September 2018

Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

scientific article published on 22 May 2012

Effect of ammonia on chemical vapour deposition and carbon nanotube nucleation mechanisms

artículo científico publicado en 2017

Effect of halides on the solvation of poly(ethylene oxide) in the ionic liquid propylammonium nitrate

artículo científico publicado en 2018

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.

artículo científico publicado en 2012

Electronic structure and high-temperature thermochemistry of BaZrO3-δ perovskite from first-principles calculations

scientific article published on 30 May 2019

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

artículo científico publicado en 2022

Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation

scientific article published on 14 May 2016

Improved Representations of Heterogeneous Carbon Reforming Catalysis Using Machine Learning

scientific article published on 06 November 2019

Inducing regioselective chemical reactivity in graphene with alkali metal intercalation

scientific article published on 01 August 2018

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

artículo científico publicado en 2015

Lewis Strength Determines Specific-Ion Effects in Aqueous and Nonaqueous Solvents

scientific article published on 17 July 2019

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

artículo científico publicado en 2009

NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents-The Role of the Hydrogen Bond Donor.

artículo científico publicado en 2018

Nanostructure of [Li(G4)] TFSI and [Li(G4)] NO3 solvate ionic liquids at HOPG and Au(111) electrode interfaces as a function of potential.

artículo científico publicado en 2015

Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor

artículo científico publicado en 2017

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

artículo científico publicado en 2012

Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder

scientific article published on 21 December 2018

QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles.

artículo científico publicado en 2010

Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

scientific article published on 01 November 2009

Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion.

artículo científico publicado en 2015

Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition

artículo científico publicado en 2015

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

artículo científico publicado en 2013

Rovibrational spectra of LiH2+, LiHD+ and LiD2+ determined from FCI property surfaces

scientific article published on 25 April 2007

SWNT Nucleation from Carbon-Coated SiO2Nanoparticles via a Vapor−Solid−Solid Mechanism

artículo científico publicado en 2010

Scalable growth of single-walled carbon nanotubes with a highly uniform structure

artículo científico publicado en 2020

Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

artículo científico publicado en 2012

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.

artículo científico publicado en 2013

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

artículo científico publicado en 2013

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

scientific article published on 05 July 2012

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

article

The Hubbard-U correction and optical properties of d<sup>0</sup> metal oxide photocatalysts

artículo científico publicado en 2020

The ONIOM Method and Its Applications.

artículo científico

Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template

artículo científico publicado en 2012

Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism

article

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions

artículo científico publicado en 2020

Trends in MH(2)(n+) ion-quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods

artículo científico publicado en 2010

Lista de obras de

-Vanillin Derived Schiff Bases and Their Organotin(IV) Compounds: Synthesis, Structural Characterisation, In-Silico Studies and Cytotoxicity

3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations

A global reaction route mapping-based kinetic Monte Carlo algorithm.

Ab initio study of ground state MH2, HMHe+ and MHe2(2+), M = Mg, Ca

Accurate Thermochemical and Kinetic Stabilities of C84 Isomers

Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

Boron Nitride Nanotube Nucleation via Network Fusion during Catalytic Chemical Vapor Deposition

Catalytic CVD synthesis of boron nitride and carbon nanomaterials - synergies between experiment and theory

Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms

Combined friction force microscopy and quantum chemical investigation of the tribotronic response at the propylammonium nitrate-graphite interface

Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study.

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Density functional tight binding-based free energy simulations in the DFTB+ program

Dynamics of Local Chirality during SWCNT Growth: Armchair versus Zigzag Nanotubes

Effect of ammonia on chemical vapour deposition and carbon nanotube nucleation mechanisms

Effect of halides on the solvation of poly(ethylene oxide) in the ionic liquid propylammonium nitrate

Effects of Molecular Dynamics Thermostats on Descriptions of Chemical Nonequilibrium.

Electronic structure and high-temperature thermochemistry of BaZrO3-δ perovskite from first-principles calculations

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation

Improved Representations of Heterogeneous Carbon Reforming Catalysis Using Machine Learning

Inducing regioselective chemical reactivity in graphene with alkali metal intercalation

Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review

Lewis Strength Determines Specific-Ion Effects in Aqueous and Nonaqueous Solvents

Molecular dynamics simulation of the low-temperature partial oxidation of CH4

NO2 Solvation Structure in Choline Chloride Deep Eutectic Solvents-The Role of the Hydrogen Bond Donor.

Nanostructure of [Li(G4)] TFSI and [Li(G4)] NO3 solvate ionic liquids at HOPG and Au(111) electrode interfaces as a function of potential.

Nanostructure, hydrogen bonding and rheology in choline chloride deep eutectic solvents as a function of the hydrogen bond donor

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob's Ladder

QM/MD simulation of SWNT nucleation on transition-metal carbide nanoparticles.

Quantum Chemical Molecular Dynamics Simulation of Single-Walled Carbon Nanotube Cap Nucleation on an Iron Particle

Quantum Chemical Molecular Dynamics Simulations of 1,3-Dichloropropene Combustion.

Quantum Chemical Simulation of Carbon Nanotube Nucleation on Al2O3 Catalysts via CH4 Chemical Vapor Deposition

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

Rovibrational spectra of LiH2+, LiHD+ and LiD2+ determined from FCI property surfaces

SWNT Nucleation from Carbon-Coated SiO2Nanoparticles via a Vapor−Solid−Solid Mechanism

Scalable growth of single-walled carbon nanotubes with a highly uniform structure

Single-walled Carbon Nanotube Growth from Chiral Carbon Nanorings: Prediction of Chirality and Diameter Influence on Growth Rates

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations.

Stochastic structure determination for conformationally flexible heterogenous molecular clusters: application to ionic liquids

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

The Hubbard-U correction and optical properties of d<sup>0</sup> metal oxide photocatalysts

The ONIOM Method and Its Applications.

Theoretical Insights into Chirality-Controlled SWCNT Growth from a Cycloparaphenylene Template

Thermal annealing of SiC nanoparticles induces SWNT nucleation: evidence for a catalyst-independent VSS mechanism

Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions

Trends in MH(2)(n+) ion-quadrupole complexes (M = Li, Be, Na, Mg, K, Ca; n = 1, 2) using ab initio methods