Lista de obras - Antonio Monari - Dominio Público Uruguay

2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra

artículo científico publicado en 2019

2,5-Dithienylpyrrole (DTP) as a donor component in DTP–π–A organic sensitizers: photophysical and photovoltaic properties

scholarly article in RSC Advances, vol. 5 no. 6, 2015

3,5-Bis(ethynyl)pyridine and 2,6-Bis(ethynyl)pyridine Spanning Two Fe(Cp*)(dppe) Units: Role of the Nitrogen Atom on the Electronic and Magnetic Couplings

scientific article published on 09 November 2011

A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.

artículo científico publicado en 2013

A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes.

artículo científico publicado en 2016

A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

A theoretical study of Be(N) linear chains: variational and perturbative approaches

artículo científico publicado en 2009

A theoretical study of linear beryllium chains: full configuration interaction

scientific article published on 01 January 2009

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations

artículo científico publicado en 2019

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing

artículo científico publicado en 2017

Absorption Spectroscopy and Photophysics of a ReI -dppz Probe for DNA-Mediated Charge Transport

artículo científico publicado en 2018

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

artículo científico publicado en 2018

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.

artículo científico publicado en 2016

Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations

artículo científico publicado en 2010

Charge transfer vs. charge separated triplet excited states of [ReI(dmp)(CO)3(His124)(Trp122)] in water and in modified pseudomonas aeruginosa azurin protein

scientific article published on 11 January 2019

Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures

artículo científico publicado en 2016

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

artículo científico publicado en 2013

Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes

scientific article published on 07 February 2020

Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions

scientific article published on 01 September 2018

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

artículo científico publicado en 2017

Cooperative Effects of Cytosine Methylation on DNA Structure and Dynamics

artículo científico publicado en 2019

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

artículo científico publicado en 2016

DNA Photosensitization by an “Insider”: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside

artículo científico publicado en 2015

Deciphering the photosensitization mechanisms of hypericin towards biological membranes.

artículo científico publicado en 2017

Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study

Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems

artículo científico publicado en 2010

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

scientific article published on 18 September 2018

Editorial: Radiation-induced and oxidative DNA damages

artículo científico publicado en 2015

Electronic bistability in linear beryllium chains

artículo científico publicado en 2009

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects

artículo científico publicado en 2017

Experimental and theoretical studies on thymine photodimerization mediated by oxidatively generated DNA lesions and epigenetic intermediates

artículo científico publicado en 2020

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

scientific article published on 30 June 2020

From Physical Mixtures to Co-Crystals: How the Coformers Can Modify Solubility and Biological Activity of Carbamazepine

artículo científico publicado en 2017

From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents

artículo científico publicado en 2016

Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster

scientific article published on 01 March 2008

Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8)

scientific article published on 01 January 2008

Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains

artículo científico publicado en 2013

Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study

scientific article published on 30 October 2012

Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work

scientific article published on 01 January 2011

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

artículo científico publicado en 2016

Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment

artículo científico publicado en 2019

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process.

artículo científico publicado en 2017

Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes

scientific article published on 05 April 2019

Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

artículo científico publicado en 2012

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

scientific article published on 06 November 2019

Insight on the interaction of polychlorobiphenyl with nucleic acid-base

artículo científico publicado en 2012

Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology.

artículo científico publicado en 2015

Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug

artículo científico publicado en 2014

Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells

artículo científico publicado en 2016

Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene

scientific article published on 23 August 2018

Ionization and fragmentation of uracil upon microhydration

scientific article published on 01 February 2019

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

scientific article published on 06 July 2020

Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties

scientific article published on 31 May 2019

Kohn's localization in the insulating state: one-dimensional lattices, crystalline versus disordered

artículo científico publicado en 2010

Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not "Float".

artículo científico publicado en 2014

Mixed valence character of anionic linear beryllium chains: a CAS-SCF and MR-CI study

artículo científico publicado en 2009

Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferi

scientific article published on 11 November 2019

Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

artículo científico publicado en 2020

Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity.

artículo científico publicado en 2017

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

artículo científico publicado en 2014

New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties

artículo científico publicado en 2012

Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems

article

Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications

artículo científico publicado en 2018

On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu)

artículo científico publicado en 2012

Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin

artículo científico publicado en 2020

Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates

artículo científico publicado en 2020

Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.

artículo científico publicado en 2014

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

artículo científico publicado en 2014

Photophysics of the Singlet Oxygen Sensor Green Chromophore: Self-Production of (1)O2 Explained by Molecular Modeling.

artículo científico publicado en 2017

Probing halogen-halogen interactions in solution.

artículo científico publicado en 2017

Probing interaction of a trilysine peptide with DNA underlying formation of guanine-lysine cross-links: insights from molecular dynamics

scientific article published on 18 October 2019

Probing the reactivity of singlet oxygen with purines

artículo científico publicado en 2015

Recent advances in iron-complexes as drug candidates for cancer therapy: reactivity, mechanism of action and metabolites

scientific article published on 10 August 2020

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity.

artículo científico publicado en 2016

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

artículo científico publicado en 2015

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

artículo científico publicado en 2018

Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states

artículo científico publicado en 2008

Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses

artículo científico publicado en 2020

Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations

artículo científico publicado en 2017

Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+

scientific article published on 14 June 2012

Stability of the Guanine Endoperoxide Intermediate: A Computational Challenge for Density Functional Theory

artículo científico publicado en 2014

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules.

artículo científico publicado en 2018

Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes

artículo científico publicado en 2012

Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction

artículo científico publicado en 2022

Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces

artículo científico publicado en 2018

Targeting G-quadruplexes with Organic Dyes: Chelerythrine-DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy

scientific article published on 10 October 2019

The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer

artículo científico publicado en 2007

The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.

artículo científico publicado en 2018

The metal-insulator transition in dimerized Hückel chains

article

The problem of interoperability: A common data format for quantum chemistry codes

scholarly article by Celestino Angeli et al published 2007 in International Journal of Quantum Chemistry

The three Endonuclease III variants of Deinococcus radiodurans possess distinct and complementary DNA repair activities

scholarly article

Theoretical Study of BeN Linear Chains: Optimized Geometries and Harmonic Frequencies

artículo científico publicado en 2009

Theoretical Study of the Absorption Spectrum of a Photoisomerizable Iron Complex ⬇️

artículo científico publicado el 26 de noviembre de 2012

Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

artículo científico publicado en 2012

Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells.

artículo científico publicado en 2011

Thermodynamics of DNA: sensitizer recognition. Characterizing binding motifs with all-atom simulations

artículo científico publicado en 2016

Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands

scientific article published on 21 October 2020

Toward a Quantitative Assessment of Electronic Transitions' Charge-Transfer Character.

artículo científico publicado en 2014

Towards Iron(II) Complexes with Octahedral Geometry: Synthesis, Structure and Photophysical Properties

artículo científico publicado en 2020

Towards an accurate treatment of σ∗←σ transitions: Moving onto

Trans-to-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry

scientific article published on 01 February 2020

Two-photon-absorption DNA sensitization via solvated electron production: unraveling photochemical pathways by molecular modeling and simulation

artículo científico publicado en 2016

UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺

artículo científico publicado en 2014

Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

artículo científico publicado en 2019

Understanding DNA under oxidative stress and sensitization: the role of molecular modeling

artículo científico publicado en 2015

Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory

artículo científico publicado en 2017

Lista de obras de Antonio Monari

2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra

2,5-Dithienylpyrrole (DTP) as a donor component in DTP–π–A organic sensitizers: photophysical and photovoltaic properties

3,5-Bis(ethynyl)pyridine and 2,6-Bis(ethynyl)pyridine Spanning Two Fe(Cp*)(dppe) Units: Role of the Nitrogen Atom on the Electronic and Magnetic Couplings

A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects.

A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes.

A priori modeling of chemical reactions on computational grid platforms: Workflows and data models

A theoretical study of Be(N) linear chains: variational and perturbative approaches

A theoretical study of linear beryllium chains: full configuration interaction

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations

Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing

Absorption Spectroscopy and Photophysics of a ReI -dppz Probe for DNA-Mediated Charge Transport

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics.

Charge transfer and mixed-valence behavior in phtalocyanine-dimer cations

Charge transfer vs. charge separated triplet excited states of [ReI(dmp)(CO)3(His124)(Trp122)] in water and in modified pseudomonas aeruginosa azurin protein

Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes

Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions

Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates

Cooperative Effects of Cytosine Methylation on DNA Structure and Dynamics

Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion

DNA Photosensitization by an “Insider”: Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside

Deciphering the photosensitization mechanisms of hypericin towards biological membranes.

Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers: A Time-Dependent Density Functional Theory Study

Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems

Dynamics of the excited-state hydrogen transfer in a (dG)·(dC) homopolymer: intrinsic photostability of DNA

Editorial: Radiation-induced and oxidative DNA damages

Electronic bistability in linear beryllium chains

Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects

Experimental and theoretical studies on thymine photodimerization mediated by oxidatively generated DNA lesions and epigenetic intermediates

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

From Physical Mixtures to Co-Crystals: How the Coformers Can Modify Solubility and Biological Activity of Carbamazepine

From non-covalent binding to irreversible DNA lesions: nile blue and nile red as photosensitizing agents

Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster

Full configuration interaction study of the metal-insulator transition in model systems: LiN linear chains (N=2,4,6,8)

Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H(n) rings and chains

Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study

Heisenberg behavior of some carbon-beryllium compounds: How well truncated-CI approaches work

Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization.

Hypoxia-Selective Dissociation Mechanism of a Nitroimidazole Nucleoside in a DNA Environment

Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process.

Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes

Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

Insight on the interaction of polychlorobiphenyl with nucleic acid-base

Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology.

Interaction of Palmatine with DNA: An Environmentally Controlled Phototherapy Drug

Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells

Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene

Ionization and fragmentation of uracil upon microhydration

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties

Kohn's localization in the insulating state: one-dimensional lattices, crystalline versus disordered

Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not "Float".

Mixed valence character of anionic linear beryllium chains: a CAS-SCF and MR-CI study

Molecular Bases of DNA Packaging in Bacteria Revealed by All-Atom Molecular Dynamics Simulations: The Case of Histone-Like Proteins in Borrelia burgdorferi

Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches

Molecular Dynamics Insights into Polyamine-DNA Binding Modes: Implications for Cross-Link Selectivity.

New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge

New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties

Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems

Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications

On the triplet ground state of tetrahedral X4 clusters (X = Li, Na, K, Cu)

Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin

Photoinduced intersystem crossing in DNA oxidative lesions and epigenetic intermediates

Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.

Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open

Photophysics of the Singlet Oxygen Sensor Green Chromophore: Self-Production of (1)O2 Explained by Molecular Modeling.

Probing halogen-halogen interactions in solution.

Probing interaction of a trilysine peptide with DNA underlying formation of guanine-lysine cross-links: insights from molecular dynamics

Probing the reactivity of singlet oxygen with purines

Recent advances in iron-complexes as drug candidates for cancer therapy: reactivity, mechanism of action and metabolites

Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity.

Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.

Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.

Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states

Role of RNA Guanine Quadruplexes in Favoring the Dimerization of SARS Unique Domain in Coronaviruses

Simulating the Electronic Circular Dichroism Spectra of Photoreversible Peptide Conformations