Lista de obras - Roland Mitric - Dominio Público Uruguay

Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters

scientific article published in Physical Review Letters

BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study.

artículo científico publicado en 2012

Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach

article

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

scientific article published on 09 December 2019

Composition dependent adsorption of multiple CO molecules on binary silver-gold clusters Ag(n)Au(m)+ (n + m = 5): theory and experiment

artículo científico publicado en 2010

Correction: Size and shape dependent photoluminescence and excited state decay rates of diamondoids

artículo científico publicado en 2015

Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding

artículo científico publicado en 2018

Deciphering environment effects in peptide bond solvation dynamics by experiment and theory.

artículo científico publicado en 2017

Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F

scientific article published on 01 November 2004

Disentangling the photochemistry of benzocyclobutenedione

scientific article published on 01 June 2018

Doubly charged silver clusters stabilized by tryptophan: Ag4(2+) as an optical marker for monitoring particle growth.

artículo científico publicado en 2010

Dynamics of Isolated 1,8-Naphthalimide and N-Methyl-1,8-naphthalimide: An Experimental and Computational Study

artículo científico publicado en 2016

Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2 ⬇️

artículo científico publicado el 9 de mayo de 2012

Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back.

artículo científico publicado en 2015

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping

artículo científico publicado en 2020

Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene

scientific article published on 01 December 2018

Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3(-)[H2O]n (n = 0-2).

artículo científico publicado en 2015

Excited states from quantum Monte Carlo in the basis of Slater determinants.

artículo científico publicado en 2014

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

article

Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates.

artículo científico publicado en 2016

Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening

artículo científico publicado en 2019

Experimental and theoretical study of the absorption properties of thiolated diamondoids.

artículo científico publicado en 2010

Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation.

artículo científico publicado en 2012

Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations

scientific article published on 23 September 2019

Exploring ultrafast dynamics of pyrazine by time-resolved photoelectron imaging.

artículo científico publicado en 2014

Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study.

artículo científico publicado en 2017

Femtosecond time-resolved geometry relaxation and ultrafast intramolecular energy redistribution in Ag2Au.

artículo científico publicado en 2005

Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical

artículo científico publicado en 2017

Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3.

artículo científico publicado en 2011

Gas-phase synthesis and intense visible absorption of tryptophan-gold cations.

artículo científico publicado en 2009

How shaped light discriminates nearly identical biochromophores.

artículo científico publicado en 2010

Influence of charge state on catalytic oxidation reactions at metal oxide clusters containing radical oxygen centers

artículo científico publicado en 2009

Influence of charge state on the mechanism of CO oxidation on gold clusters.

artículo científico publicado en 2008

Isolation of diborenes and their 90°-twisted diradical congeners.

artículo científico publicado en 2018

Joint experimental and theoretical investigations of the reactivity of Au2O-(n) and Au3O-(n) (n=1-5) with carbon monoxide

scientific article published on 01 November 2006

Kinetic analysis of the reaction between (V2O5)n=1,2+ and ethylene.

artículo científico publicado en 2006

Laser pulse trains for controlling excited state dynamics of adenine in water ⬇️

artículo científico publicado el 6 de febrero de 2012

Laser-induced fluorescence of free diamondoid molecules.

artículo científico publicado en 2015

Long-range correction for tight-binding TD-DFT. ⬇️

artículo científico publicado en 2015

Modification of the secondary structure of angiotensin II by substitution of hydrogen with Cs cations: an experimental and theoretical study.

artículo científico publicado en 2012

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states ⬇️

artículo científico publicado en 2016

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline.

artículo científico publicado en 2008

Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.

artículo científico publicado en 2013

Oxygen adsorption on hydrated gold cluster anions: experiment and theory.

artículo científico publicado en 2003

Photochemical Chiral Symmetry Breaking in Alanine

artículo científico publicado en 2016

Photodissociation dynamics of propargylene, HCCCH.

artículo científico publicado en 2014

Photodynamics of free and solvated tyrosine.

artículo científico publicado en 2012

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

scientific article published on 01 February 2020

Reactivity of atomic gold anions toward oxygen and the oxidation of CO: experiment and theory

artículo científico publicado en 2004

Silver cluster–biomolecule hybrids: from basics towards sensors

scientific article published on 13 March 2012

Single water solvation dynamics in the 4-aminobenzonitrile-water cluster cation revealed by picosecond time-resolved infrared spectroscopy.

artículo científico publicado en 2015

Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates ⬇️

artículo científico publicado en 2015

Size Dependence of Non-Radiative Decay Rates in J-Aggregates

artículo científico publicado en 2020

Size and shape dependent photoluminescence and excited state decay rates of diamondoids.

artículo científico publicado en 2014

Solvation dynamics of a single water molecule probed by infrared spectra--theory meets experiment.

artículo científico publicado en 2014

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

artículo científico publicado en 2012

Spectroscopy of isolated, mass-selected tryptophan-Ag3 complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems

article

Stoichiometric zirconium oxide cations as potential building blocks for cluster assembled catalysts

scientific article published on 24 September 2008

Structural and photochemical properties of organosilver reactive intermediates MeAg2(+) and PhAg2(+).

artículo científico publicado en 2011

Synthesis and Spectroscopic Characterization of Diphenylargentate, [(C6H5)2Ag]−

scientific article published on 23 April 2012

Synthesis, characterization and optical properties of low nuclearity liganded silver clusters: Ag31(SG)19 and Ag15(SG)11.

artículo científico publicado en 2013

Tetraiododiborane(4) (B2 I4 ) is a Polymer Based on sp3 Boron in the Solid State

scientific article published on 30 January 2020

The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer

artículo científico publicado en 2017

The nature of electronic excitations at the metal-bioorganic interface illustrated on histidine-silver hybrids

artículo científico publicado en 2013

The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes

scientific article published on 04 December 2019

The structures of vanadium oxide cluster-ethene complexes. A combined IR multiple photon dissociation spectroscopy and DFT calculation study

artículo científico publicado en 2003

Theoretical and experimental consideration of the reactions between VxOy+ and ethylene

artículo científico publicado en 2003

Theoretical exploration of ultrafast dynamics in atomic clusters: analysis and control.

artículo científico publicado en 2005

Theoretical study of structural and optical properties of noble metal cluster-dipeptide hybrids at defect centers of MgO.

artículo científico publicado en 2012

Time- and Angle-Resolved Photoemission Spectroscopy of Hydrated Electrons Near a Liquid Water Surface

artículo científico publicado en 2014

Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride

artículo científico publicado en 2015

Time-resolved femtosecond photoelectron spectroscopy by field-induced surface hopping.

artículo científico publicado en 2010

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations.

artículo científico publicado en 2013

Tuning cluster reactivity by charge state and composition: experimental and theoretical investigation of CO binding energies to Ag(n)Au(m)(+/-) (n + m = 3)

scientific article published on 10 January 2011

Ultrafast Photodynamics of Glucose.

artículo científico publicado en 2017

Ultrafast dynamics in atomic clusters: analysis and control

artículo científico publicado en 2006

Ultrafast excited state dynamics of the Na3F cluster: quantum wave packet and classical trajectory calculations compared to experimental results

scientific article published on 01 November 2004

Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane

artículo científico publicado en 2016

metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics

scientific article published on 29 April 2019

Lista de obras de Roland Mitric

Absorption Enhancement and Conformational Control of Peptides by Small Silver Clusters

BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study.

Binding motifs of silver in prion octarepeat model peptides: a joint ion mobility, IR and UV spectroscopies, and theoretical approach

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

Composition dependent adsorption of multiple CO molecules on binary silver-gold clusters Ag(n)Au(m)+ (n + m = 5): theory and experiment

Correction: Size and shape dependent photoluminescence and excited state decay rates of diamondoids

Davydov-type excitonic effects on the absorption spectra of parallel-stacked and herringbone aggregates of pentacene: Time-dependent density-functional theory and time-dependent density-functional tight binding

Deciphering environment effects in peptide bond solvation dynamics by experiment and theory.

Different approaches for the calculation of electronic excited states of nonstoichiometric alkali halide clusters: The example of Na3F

Disentangling the photochemistry of benzocyclobutenedione

Doubly charged silver clusters stabilized by tryptophan: Ag4(2+) as an optical marker for monitoring particle growth.

Dynamics of Isolated 1,8-Naphthalimide and N-Methyl-1,8-naphthalimide: An Experimental and Computational Study

Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2 ⬇️

Energy Transfer Between Squaraine Polymer Sections: From Helix to Zigzag and All the Way Back.

Excitation energy transport in DNA modelled by multi-chromophoric field-induced surface hopping

Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene

Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3(-)[H2O]n (n = 0-2).

Excited states from quantum Monte Carlo in the basis of Slater determinants.

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates.

Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: chemical shifts, geometric structure, and coordination-dependent screening

Experimental and theoretical study of the absorption properties of thiolated diamondoids.

Exploring similarities in reactivity of superatom species: a combined theoretical and experimental investigation.

Exploring the Excited-State Dynamics of Hydrocarbon Radicals, Biradicals, and Carbenes Using Time-Resolved Photoelectron Spectroscopy and Field-Induced Surface Hopping Simulations

Exploring ultrafast dynamics of pyrazine by time-resolved photoelectron imaging.

Femtosecond dynamics of the 2-methylallyl radical: A computational and experimental study.

Femtosecond time-resolved geometry relaxation and ultrafast intramolecular energy redistribution in Ag2Au.

Femtosecond time-resolved photoelectron spectroscopy of the benzyl radical

Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3.

Gas-phase synthesis and intense visible absorption of tryptophan-gold cations.

How shaped light discriminates nearly identical biochromophores.

Influence of charge state on catalytic oxidation reactions at metal oxide clusters containing radical oxygen centers

Influence of charge state on the mechanism of CO oxidation on gold clusters.

Isolation of diborenes and their 90°-twisted diradical congeners.

Joint experimental and theoretical investigations of the reactivity of Au2O-(n) and Au3O-(n) (n=1-5) with carbon monoxide

Kinetic analysis of the reaction between (V2O5)n=1,2+ and ethylene.

Laser pulse trains for controlling excited state dynamics of adenine in water ⬇️

Laser-induced fluorescence of free diamondoid molecules.

Long-range correction for tight-binding TD-DFT. ⬇️

Modification of the secondary structure of angiotensin II by substitution of hydrogen with Cs cations: an experimental and theoretical study.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states ⬇️

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline.

Nonlinear absorption dynamics using field-induced surface hopping: zinc porphyrin in water.

Oxygen adsorption on hydrated gold cluster anions: experiment and theory.

Photochemical Chiral Symmetry Breaking in Alanine

Photodissociation dynamics of propargylene, HCCCH.

Photodynamics of free and solvated tyrosine.

Predicting fluorescence quantum yields for molecules in solution: A critical assessment of the harmonic approximation and the choice of the lineshape function

Reactivity of atomic gold anions toward oxygen and the oxidation of CO: experiment and theory

Silver cluster–biomolecule hybrids: from basics towards sensors

Single water solvation dynamics in the 4-aminobenzonitrile-water cluster cation revealed by picosecond time-resolved infrared spectroscopy.

Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates ⬇️

Size Dependence of Non-Radiative Decay Rates in J-Aggregates

Size and shape dependent photoluminescence and excited state decay rates of diamondoids.

Solvation dynamics of a single water molecule probed by infrared spectra--theory meets experiment.

Speciation of copper-peptide complexes in water solution using DFTB and DFT approaches: case of the [Cu(HGGG)(Py)] complex

Spectroscopy of isolated, mass-selected tryptophan-Ag3 complexes: A model for photoabsorption enhancement in nanoparticle-biomolecule hybrid systems

Stoichiometric zirconium oxide cations as potential building blocks for cluster assembled catalysts

Structural and photochemical properties of organosilver reactive intermediates MeAg2(+) and PhAg2(+).

Synthesis and Spectroscopic Characterization of Diphenylargentate, [(C6H5)2Ag]−

Synthesis, characterization and optical properties of low nuclearity liganded silver clusters: Ag31(SG)19 and Ag15(SG)11.

Tetraiododiborane(4) (B2 I4 ) is a Polymer Based on sp3 Boron in the Solid State

The mechanism of excimer formation: an experimental and theoretical study on the pyrene dimer

The nature of electronic excitations at the metal-bioorganic interface illustrated on histidine-silver hybrids

The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes

The structures of vanadium oxide cluster-ethene complexes. A combined IR multiple photon dissociation spectroscopy and DFT calculation study

Theoretical and experimental consideration of the reactions between VxOy+ and ethylene

Theoretical exploration of ultrafast dynamics in atomic clusters: analysis and control.

Theoretical study of structural and optical properties of noble metal cluster-dipeptide hybrids at defect centers of MgO.

Time- and Angle-Resolved Photoemission Spectroscopy of Hydrated Electrons Near a Liquid Water Surface

Time-Resolved Study of 1,8-Naphthalic Anhydride and 1,4,5,8-Naphthalene-tetracarboxylic Dianhydride

Time-resolved femtosecond photoelectron spectroscopy by field-induced surface hopping.

Time-resolved photoelectron imaging spectra from non-adiabatic molecular dynamics simulations.

Tuning cluster reactivity by charge state and composition: experimental and theoretical investigation of CO binding energies to Ag(n)Au(m)(+/-) (n + m = 3)

Ultrafast Photodynamics of Glucose.

Ultrafast dynamics in atomic clusters: analysis and control

Ultrafast excited state dynamics of the Na3F cluster: quantum wave packet and classical trajectory calculations compared to experimental results

Vibrationally resolved optical spectra and ultrafast electronic relaxation dynamics of diamantane

metaFALCON: A Program Package for Automatic Sampling of Conical Intersection Seams Using Multistate Metadynamics