P. Denis

发表

Comparative Study of Defect Reactivity in Graphene

Pablo A. Denis, P. Denis, F. Iribarne, 2013 .

Thermodynamic study of proton transfer reactions of Re(V) trans-dioxocomplexes in aqueous solution.

Pablo A. Denis, A. Bianchi, C. Giorgi, 2009, Dalton transactions.

Spectroscopic constants and potential energy curves of gallium nitride (GaN) and ions: GaN + and GaN -

K. Balasubramanian, P. Denis, 2006 .

Chemical Reactivity of Electron-Doped and Hole-Doped Graphene

Pablo A. Denis, P. Denis, 2013 .

Theoretical characterization of existing and new fullerene receptors

Pablo A. Denis, P. Denis, 2013 .

Unraveling the electromagnetic structure of the epitaxial graphene buffer layer

P. Denis, C. Pereyra Huelmo, C. P. Huelmo, 2019, Journal of physics. Condensed matter : an Institute of Physics journal.

Density functional study of the decomposition pathways of nitroethane and 2-nitropropaneElectronic supplementary information (ESI) available: The structure of minima on the PES of nitroethane (Fig. S1) and 2-nitropropane (Fig. S2). See http://www.rsc.org/suppdata/cp/b3/b300275f/

M. Nguyen, P. Denis, O. Ventura, 2003 .

Chemical reactivity and band-gap opening of graphene doped with gallium, germanium, arsenic, and selenium atoms.

Pablo A. Denis, P. Denis, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Thermochemistry of 35 selected sulfur compounds, a comparison between experiment and theory

Pablo A. Denis, P. Denis, 2008 .

Theoretical characterization of supramolecular complexes formed by fullerenes and dimeric porphyrins

P. Denis, 2018 .

Porphyrins bearing corannulene pincers: outstanding fullerene receptors

P. Denis, M. Yanney, 2016 .

Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment

G. Diercksen, R. Cachau, P. Denis, 2002 .

Phycocyanin as Potential Natural Dye for its Use in Photovoltaic Cells

Pablo A. Denis, F. Cabrerizo, P. Denis, 2013 .

Ultrafast dynamics of the liquid deposited blend film of porphyrin donor and perylene diimide acceptor

R. Ullah, Wenkai Zhang, P. Denis, 2022, Chemical Physics.

Subphthalocyanines hydrogen bonded capsules featuring norbornadiene tethers: Promising fullerene receptors

P. Denis, M. Yanney, 2015 .

Buckycatcher polymer versus fullerene‐buckycatcher complex: Which is stronger?

Pablo A. Denis, P. Denis, F. Iribarne, 2015 .

Design and characterization of two strong fullerene receptors based on ball-socket interactions

Pablo A. Denis, P. Denis, 2014 .

On the encapsulation of halide anions by bambus[6]uril

Pablo A. Denis, P. Denis, J. Gancheff, 2013 .

An effective tridental molecular clip for fullerenes

Pablo A. Denis, P. Denis, M. Yanney, 2018 .

Adsorption of polycyclic aromatic hydrocarbons and inversion barriers of curved conjugated systems inside the molecular cage ExCage6

Pablo A. Denis, P. Denis, F. Iribarne, 2018 .

Density functional investigation of atmospheric sulfur chemistry II. The heat of formation of the XSO2 radicals X=H,CH3

P. Denis, O. Ventura, 2001 .

New insights into the covalent functionalization of black and blue phosphorene

Pablo A. Denis, P. Denis, 2022, Computational and Theoretical Chemistry.

Organic chemistry of graphene: the Diels-Alder reaction.

P. Denis, 2013, Chemistry.

[2 + 2] Cycloadditions onto graphene

P. Denis, F. Iribarne, 2012 .

Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements

P. Denis, F. Iribarne, 2016 .

Structural and theoretical studies of (E,E)-benzaldehyde azine and its rhenium(IV) complex

R. Faccio, Á. Mombrú, G. Seoane, 2010 .

Magnetism induced by single carbon vacancies in a three-dimensional graphitic network

R. Faccio, H. Pardo, Á. Mombrú, 2008 .

Density Functional Investigation of Atmospheric Sulfur Chemistry. I. Enthalpy of Formation of HSO and Related Molecules

Pablo A. Denis, P. Denis, O. Ventura, 2000 .

A first-principles study on the interaction between alkyl radicals and graphene.

P. Denis, F. Iribarne, 2012, Chemistry.

Pristine Graphene-Based Catalysis: Significant Reduction of the Inversion Barriers of Adsorbed and Confined Corannulene, Sumanene, and Dibenzo[a,g]corannulene.

P. Denis, 2015, The journal of physical chemistry. A.

Theoretical investigation of nitrogen disubstituted corannulenes

P. Denis, 2008 .

A theoretical study on the interaction between well curved conjugated systems and fullerenes smaller than C60 or larger than C70

Pablo A. Denis, P. Denis, 2014 .

Electronic states and potential energy curves of molybdenum carbide and its ions.

K. Balasubramanian, P. Denis, 2006, The Journal of chemical physics.

Theoretical characterization of the low-lying electronic states of NbC.

K. Balasubramanian, P. Denis, 2005, The Journal of chemical physics.

Corrigendum to ‘CCSDT study of the fluoroperoxyl radical, FOO’ [Chem. Phys. Lett. 385 (2004) 292–297]

P. Denis, O. Ventura, 2004 .

How is the stacking interaction of bilayer graphene affected by the presence of defects

Pablo A. Denis, R. Faccio, P. Denis, 2012 .

Theoretical investigation of the stacking interactions between curved conjugated systems and their interaction with fullerenes

Pablo A. Denis, P. Denis, 2011 .

Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane

P. Denis, 2022, Chemical Physics Letters.

On the addition of aryl radicals to graphene: the importance of nonbonded interactions.

P. Denis, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical investigation of the 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene (exTTF) dimer

Pablo A. Denis, P. Denis, F. Iribarne, 2015, Structural Chemistry.

On the estimation of the strength of supramolecular complexes of fullerenes

Pablo A. Denis, P. Denis, 2018, International Journal of Quantum Chemistry.

A comparative study on the performance of subphthalocyanines and corannulene derivatives as receptors for fullerenes

Pablo A. Denis, P. Denis, 2014 .

Coupled cluster and density functional investigation of the hydrogen bond between halides, paraffines, olefins, and alkynes

P. Denis, J. Gancheff, 2014, Structural Chemistry.

Heteroatom Codoped Graphene: The Importance of Nitrogen

Pablo A. Denis, P. Denis, 2022, ACS omega.

Mode of action of p-quinone derivatives with trypanocidal activity studied by experimental and in silico models.

M. Comini, G. P. Miscione, Diego Benítez, 2022, European journal of medicinal chemistry.

Electronic spectra of oxocomplexes of Re(V) with thiolato ligands.

F. Hahn, P. Denis, Jorge S Gancheff, 2010, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Investigation of H2 Physisorption on Corannulene (C20H10), Tetraindenocorannulene (C44H18), Pentaindenocorannulene (C50H20), C60, and Their Nitrogen Derivatives

Pablo A. Denis, P. Denis, 2008 .

Organic nanotubes and belt shaped molecules based on norbornadiene tethers

P. Denis, M. Yanney, Michael P. Yanney, 2016 .

Assessment of density functional methods for the study of vanadium and rhenium complexes with thiolato ligands

F. Hahn, P. Denis, J. Gancheff, 2010 .

Relative affinity of bambus[6]uril towards halide ions: A DFT/GIAO approach in the gas phase, and in the presence of the solvent employing discrete and discrete-continuum models

Pablo A. Denis, P. Denis, J. Gancheff, 2015 .

Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships.

O. Tapia, G. M. Sperandio da Silva, E. Barreiro, 2008, European journal of medicinal chemistry.

Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene

P. Denis, 2011 .

Theoretical characterization of hydrogen polyoxides: HOOH, HOOOH, HOOOOH, and HOOO.

F. R. Ornellas, P. Denis, 2009, The journal of physical chemistry. A.

Basis Set Requirements for Sulfur Compounds in Density Functional Theory: a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets.

Pablo A Denis, P. Denis, 2005, Journal of chemical theory and computation.

Coupled cluster investigation of the axial and equatorial isomers of pyrrolidine

P. Denis, 2013 .

The 1,3 dipolar cycloaddition of azomethine ylides to graphene, single wall carbon nanotubes, and C60

P. Denis, F. Iribarne, 2010 .

Bonding and singlet–triplet gap of silicon trimer: Effects of protonation and attachment of alkali metal cations

Minh Tho Nguyen, Pablo A. Denis, Huyen Thi Nguyen, 2015, J. Comput. Chem..

Theoretical investigation of ionized HSO and SOH

Pablo A. Denis, P. Denis, 2010 .

On the vibrational spectra of HSO and SOH.

P. Denis, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

The enthalpy of formation of the HSO radical revisited

P. Denis, 2005 .

Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

Pablo A. Denis, F. Sato, P. Denis, 2019, International Journal of Quantum Chemistry.

Hexagonal boron phosphide as a potential anode nominee for alkali-based batteries: A multi-flavor DFT study

Pablo A. Denis, F. Sato, P. Denis, 2019, Applied Surface Science.

Hydrogen storage in doped biphenylene based sheets

Pablo A. Denis, P. Denis, F. Iribarne, 2015 .

Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

Pablo A. Denis, P. Denis, 2014 .

Methane adsorption inside and outside pristine and N-doped single wall carbon nanotubes

P. Denis, 2008 .

Theoretical characterization of hexagonal 2D Be3N2 monolayers

Pablo A. Denis, R. Capaz, F. Sato, 2019, New Journal of Chemistry.

Beryllium doped graphene as an efficient anode material for lithium-ion batteries with significantly huge capacity: A DFT study

Pablo A. Denis, F. Sato, P. Denis, 2017 .

Band Gap Opening in Dual-Doped Monolayer Graphene

A. S. Martins, P. Denis, C. P. Huelmo, 2016 .

When noncovalent interactions are stronger than covalent bonds: Bilayer graphene doped with second row atoms, aluminum, silicon, phosphorus and sulfur

Pablo A. Denis, P. Denis, 2011 .

Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

Pablo A. Denis, P. Denis, 2010 .

First-principles study of dual-doped graphene: towards promising anode materials for Li/Na-ion batteries

Pablo A. Denis, F. Sato, P. Denis, 2018 .

Multireference configuration interaction study of the electronic states of ZrC.

K. Balasubramanian, P. Denis, 2006, The Journal of chemical physics.

Mechanical and Electronic Properties of Graphene Nanostructures

Pablo A. Denis, R. Faccio, L. Fernández-Werner, 2011 .

Mechanical properties of graphene nanoribbons

Pablo A Denis, Pablo A. Denis, Ricardo Faccio, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Coupled cluster investigation of the interaction of beryllium, magnesium, and calcium with pyridine: Implications for the adsorption on nitrogen-doped graphene

F. Sato, P. Denis, Saif Ullah, 2019, Computational and Theoretical Chemistry.

Coupled cluster and density functional investigation of the neutral sodium-benzene and potassium-benzene complexes

F. Sato, P. Denis, Saif Ullah, 2018, Chemical Physics Letters.

Mono and dual doped monolayer graphene with aluminum, silicon, phosphorus and sulfur

P. Denis, 2016 .

Hydrogenated double wall carbon nanotubes.

R. Faccio, P. Denis, F. Iribarne, 2009, The Journal of chemical physics.

Theoretical characterization of codoped bilayer graphene

P. Denis, 2023, Computational and Theoretical Chemistry.

New Approach to Accomplish the Covalent Functionalization of Boron Nitride Nanosheets: Cycloaddition Reactions

Pablo A. Denis, P. Denis, F. Iribarne, 2018, The Journal of Physical Chemistry C.

Bond dissociation energies and enthalpies of formation of flavonoids: A G4 and M06-2X investigation

P. Denis, F. Iribarne, M. Paulino, 2016 .

Electronic properties of substitutional impurities in graphenelike C2N , tg−C3N4 , and hg−C3N4

R. Capaz, F. Sato, P. Denis, 2020, 2010.09917.

Theoretical investigation on the interaction between beryllium, magnesium and calcium with benzene, coronene, cirumcoronene and graphene

P. Denis, F. Iribarne, 2014, CP 2014.

Stacked functionalized silicene: a powerful system to adjust the electronic structure of silicene.

P. Denis, 2015, Physical chemistry chemical physics : PCCP.

Density Functional Investigation of Thioepoxidated and Thiolated Graphene

Pablo A. Denis, P. Denis, 2009 .

Theoretical study of the adsorption of lithium, sodium and potassium on pyridine

P. Denis, 2021, Chemical Physics Letters.

New trends along hydrogen polyoxides: unusually long oxygen–oxygen bonds in H2O6 and H2O7

P. Denis, C. P. Huelmo, 2014 .

Coupled cluster investigation on the thermochemistry of dimethyl sulphide, dimethyl disulphide and their dissociation products: the problem of the enthalpy of formation of atomic sulphur

P. Denis, 2014 .

Heat of formation and thermochemical parameters of silole

M. Nguyen, P. Denis, N. M. Tam, 2013 .

Theoretical characterization of hydrogen pentoxide, H2O5

P. Denis, 2013 .

C2V or C6V: Which is the most stable structure of the benzene–lithium complex?

P. Denis, F. Iribarne, 2013 .

Solution phase photolysis of 1,2-dithiane alone and with single-walled carbon nanotubes.

P. Engel, P. Denis, Vittal B. Gudimetla, 2012, The journal of physical chemistry. A.

Theoretical investigation of carbon-sulfur triple bonds.

Pablo A. Denis, P. Denis, F. Iribarne, 2011, Chemistry.

On the enthalpy of formation of thiophene

P. Denis, 2010 .

Theoretical characterisation of the SSO, cyclic SOS and SOS isomers

Pablo A. Denis, P. Denis, 2010 .

Spin contamination in XOO radicals X = F, Cl, Br, HO: How is the investigation of the HOOO radical affected

F. R. Ornellas, P. Denis, 2008 .

Theoretical characterization of the thiosulfeno radical, HS2

P. Denis, 2006 .

On the performance of CCSD(T) and CCSDT in the study of molecules with multiconfigurational character: halogen oxides, HSO, BN and O3

Pablo A. Denis, P. Denis, 2004 .

Density functional computational thermochemistry: solving the discrepancy between MO and DFT calculations on the enthalpy of formation of sulfine, CH2SO

R. Cachau, P. Denis, M. Kieninger, 2002 .

Tunable and sizeable band gaps in strained SiC3/hBN vdW heterostructures: A potential replacement for graphene in future nanoelectronics

Pablo A. Denis, F. Sato, P. Denis, 2021 .

Addition of sulfur radicals to fullerenes

P. Denis, F. Iribarne, 2011 .

Is it possible to dope single-walled carbon nanotubes and graphene with sulfur?

Pablo A Denis, Ricardo Faccio, R. Faccio, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Impact of oxygen adsorption on the electronic properties and contact type of a defective epitaxial graphene-SiC interface

P. Denis, C. P. Huelmo, 2021 .

Theoretical characterization of the HSOH, H2SO and H2OS isomers

P. Denis, 2008 .

Thiophene adsorption on Single Wall Carbon Nanotubes and graphene

P. Denis, F. Iribarne, 2010 .

Strong N-Doped Graphene: The Case of 4-(1,3-Dimethyl-2,3-dihydro-1H-benzoimidazol-2-yl)phenyl)dimethylamine (N-DMBI)

P. Denis, F. Iribarne, 2015 .

On the band gaps and effective masses of mono and dual doped monolayer graphene

P. Denis, F. Iribarne, C. P. Huelmo, 2017 .

Triple-Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur.

F. Sato, P. Denis, Saif Ullah, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

The effect of the dopant nature on the reactivity, interlayer bonding and electronic properties of dual doped bilayer graphene.

P. Denis, F. Iribarne, 2016, Physical chemistry chemical physics : PCCP.

Structural characterization and chemical reactivity of dual doped graphene

P. Denis, C. P. Huelmo, 2015 .

Theoretical characterization of sulfur and nitrogen dual-doped graphene

P. Denis, F. Iribarne, C. P. Huelmo, 2014 .

Concentration dependence of the band gaps of phosphorus and sulfur doped graphene

P. Denis, 2013 .

Unusual Enhancement of the Adsorption Energies of Sodium and Potassium in Sulfur−Nitrogen and Silicon−Boron Codoped Graphene

Pablo A. Denis, F. Sato, P. Denis, 2018, ACS omega.

Reduction chemistry of hexagonal boron nitride sheets and graphene: a comparative study on the effect of alkali atom doping on their chemical reactivity

Pablo A. Denis, P. Denis, F. Iribarne, 2020 .

Cooperative behavior in functionalized graphene: Explaining the occurrence of 1,3 cycloaddition of azomethine ylides onto graphene

P. Denis, F. Iribarne, 2012 .

Chemical Reactivity of Lithium Doped Monolayer and Bilayer Graphene

Pablo A. Denis, P. Denis, 2011 .

On the electronic properties of defective graphene buffer layer on 6H–SiC(0001)

Pablo A. Denis, P. Denis, F. Iribarne, 2021 .

Photoinduced Symmetry Breaking-Charge Separation in the Aggregated State of Perylene Diimide: Effect of Hydrophobicity

Pablo A. Denis, Wenkai Zhang, P. Denis, 2022, The Journal of Physical Chemistry C.

Elucidating the electronic and magnetic properties of epitaxial graphene grown on SiC with a defective buffer layer

P. Denis, F. Iribarne, C. P. Huelmo, 2021, Journal of Materials Science.

Structural and magnetic properties of a defective graphene buffer layer grown on SiC(0001): a DFT study.

R. Capaz, P. Denis, M. G. Menezes, 2020, Physical chemistry chemical physics : PCCP.

Monolayer and Bilayer Graphene Functionalized with Nitrene Radicals

P. Denis, F. Iribarne, 2011 .

On the hydrogen addition to graphene

P. Denis, F. Iribarne, 2009 .

Adsorption of Sodium on Doped Graphene: A vdW-DF Study

Pablo A. Denis, F. Sato, P. Denis, 2018, Current Graphene Science.

Tunable optoelectronic properties in h-BP/h-BAs bilayers: The effect of an external electrical field

Pablo A. Denis, F. Sato, P. Denis, 2019, Applied Surface Science.

Hydroxamic chelates of boric acid, a density functional study

P. Denis, O. Ventura, 2001 .

CCSDT study of the fluoroperoxyl radical, FOO

P. Denis, O. Ventura, 2004 .

Hydrogenation and Fluorination of 2D Boron Phosphide and Boron Arsenide: A Density Functional Theory Investigation

Pablo A. Denis, F. Sato, P. Denis, 2018, ACS omega.

Cycloaddition Reactions between Graphene and Fluorinated Maleimides

P. Denis, F. Iribarne, 2017 .

Silicon Carbide Induced Doping of Graphene: A New Potential Synthetic Route for SiC3 Siligraphene

P. Denis, C. Pereyra Huelmo, 2019 .

Interaction between alkyl radicals and single wall carbon nanotubes

Pablo A. Denis, P. Denis, 2012, J. Comput. Chem..

Chemical reactivity of lithium‐doped fullerenes

P. Denis, 2012 .

Adsorption of organic molecules on graphene and fluorographene: An unresolved discrepancy between experiment and theory

Pablo A. Denis, P. Denis, F. Iribarne, 2021 .

Non-trivial band gaps and charge transfer in Janus-like functionalized bilayer boron arsenide

Pablo A. Denis, F. Sato, P. Denis, 2019 .

Theoretical investigation of various aspects of two dimensional holey boroxine, B3O3

Pablo A. Denis, F. Sato, P. Denis, 2019, RSC advances.

Cycloaddition reactions on epitaxial graphene

P. Denis, F. Iribarne, C. Pereyra Huelmo, 2019, New Journal of Chemistry.

Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene

Pablo A. Denis, F. Sato, P. Denis, 2019, International Journal of Quantum Chemistry.

Band gap opening in bilayer graphene by the simultaneous adsorption of electron donating and electron acceptor molecules

P. Denis, 2017 .

Lithium adsorption on heteroatom mono and dual doped graphene

P. Denis, 2017 .

Structure and chemical reactivity of lithium-doped graphene on hydrogen-saturated silicon carbide

P. Denis, 2017, Journal of Materials Science.

Tuning the electronic properties of doped bilayer graphene with small structural changes

P. Denis, 2011 .

Improving the Chemical Reactivity of Single-Wall Carbon Nanotubes with Lithium Doping

Pablo A. Denis, P. Denis, 2011 .

On the applicability of cluster models to study the chemical reactivity of carbon nanotubes

Pablo A. Denis, Federico Iribarne, P. Denis, 2011, J. Comput. Chem..

Labeling the defects of carbon nanotubes with thiol groups

P. Denis, J. Gancheff, 2010 .

Theoretical investigation of the stability, electronic and magnetic properties of thiolated single-wall carbon nanotubes

P. Denis, 2009 .

Theoretical characterization of thioepoxidated single wall carbon nanotubes

R. Faccio, P. Denis, 2008 .

Are [6+4] Cycloadditions onto Graphene Possible?

P. Denis, 2017 .

Is it possible to dope single-walled carbon nanotubes and graphene with sulfur?

Pablo A. Denis, R. Faccio, Á. Mombrú, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.