Mario Barbatti
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Brazilian chemist
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Mario Barbattichemistry Degrees
Chemistry
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#6355
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Computational Chemistry
#60
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#60
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Physical Chemistry
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Chemistry
Mario Barbatti's Degrees
- PhD Chemistry University of São Paulo
- Masters Chemistry University of São Paulo
- Bachelors Chemistry University of São Paulo
Why Is Mario Barbatti Influential?
(Suggest an Edit or Addition)According to Wikipedia, Mario Barbatti is a Brazilian physicist, computational theoretical chemist, and writer. He is specialized in the development and application of mixed quantum-classical dynamics for the study of molecular excited states. He is also the leading developer of the Newton-X software package for dynamics simulations. Mario Barbatti held an A*Midex Chair of Excellence at the Aix Marseille University between 2015 and 2019, where he is a professor since 2015.
Mario Barbatti's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems (2007) (365)
- Nonadiabatic dynamics with trajectory surface hopping method (2011) (320)
- Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases (2010) (319)
- Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics (2014) (317)
- Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics. (2018) (291)
- Multireference Approaches for Excited States of Molecules. (2018) (194)
- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran (2012) (192)
- The UV absorption of nucleobases: semi-classical ab initio spectra simulations. (2010) (186)
- Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. (2012) (173)
- Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. (2017) (173)
- Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics. (2008) (160)
- Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems. (2009) (156)
- Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer. (2012) (148)
- Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces. (2004) (147)
- Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study. (2014) (147)
- Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy (2010) (119)
- Effects of different initial condition samplings on photodynamics and spectrum of pyrrole (2016) (100)
- Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state. (2011) (99)
- Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted. (2009) (98)
- Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation (2014) (94)
- The nonadiabatic deactivation paths of pyrrole. (2006) (92)
- Nonadiabatic Excited-State Dynamics with Machine Learning (2018) (91)
- Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings (2009) (91)
- The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer : Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline (2008) (83)
- Nonadiabatic dynamics of uracil: population split among different decay mechanisms. (2011) (82)
- Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. (2011) (79)
- Photodynamics simulations of thymine: relaxation into the first excited singlet state. (2009) (78)
- Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study. (2006) (77)
- Photorelaxation induced by water-chromophore electron transfer. (2014) (72)
- Electronically excited states and photodynamics: a continuing challenge (2012) (71)
- Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance. (2008) (67)
- Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media. (2010) (66)
- The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study. (2011) (63)
- The photodynamics of ethylene: a surface-hopping study on structural aspects. (2005) (60)
- The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study. (2012) (59)
- Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene (2005) (58)
- Excited-state non-adiabatic dynamics simulations of pyrrole (2009) (58)
- Does stacking restrain the photodynamics of individual nucleobases? (2010) (58)
- Photophysics and deactivation pathways of thymine. (2008) (56)
- UV excitation and radiationless deactivation of imidazole. (2009) (55)
- Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents (2015) (53)
- Ultrafast two-step process in the non-adiabatic relaxation of the CH2 molecule (2006) (52)
- Molecular excited states through a machine learning lens (2021) (52)
- Surface Hopping Dynamics with DFT Excited States. (2016) (51)
- Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine? (2007) (51)
- The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment (2001) (49)
- Dynamics starting at a conical intersection: application to the photochemistry of pyrrole. (2009) (48)
- Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment (2013) (44)
- Photoinduced processes in nucleic acids. (2015) (42)
- Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. (2013) (40)
- Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer† †Electronic supplementary information (ESI) available: Survey of experimental data; molecular structures; spectroscopic characterization; dynamics analysis. See DOI: 10.1039/c5sc01902h (2015) (40)
- Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation. (2011) (39)
- Azomethane: nonadiabatic photodynamical simulations in solution. (2010) (38)
- Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing. (2016) (38)
- Ultrafast non-adiabatic dynamics of ethylene including Rydberg states (2013) (38)
- Excited-state properties and environmental effects for protonated schiff bases: a theoretical study. (2006) (37)
- Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping. (2017) (36)
- Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study (2007) (34)
- Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. (2019) (33)
- A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F). (2005) (33)
- Photochemical steps in the prebiotic synthesis of purine precursors from HCN. (2013) (33)
- Isomeric structures and energies of Hn+ clusters (n=13, 15, and 17) (2000) (33)
- Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. (2015) (32)
- Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process? (2009) (31)
- Machine Learning for Absorption Cross Sections (2020) (31)
- Ultrafast dynamics of UV-excited imidazole. (2011) (31)
- Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. (2017) (30)
- Ionization potentials of adenine along the internal conversion pathways. (2011) (30)
- Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. (2016) (30)
- Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics. (2016) (29)
- Photodynamics of azomethane: a nonadiabatic surface-hopping study. (2010) (28)
- The role of tautomers in the UV absorption of urocanic acid. (2011) (27)
- Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method. (2010) (25)
- Multiple pathways in the photodynamics of a polar π-bond : A case study of silaethylene (2006) (25)
- On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption (2020) (25)
- Cr(CO)6 photochemistry: semi-classical study of UV absorption spectral intensities and dynamics of photodissociation. (2011) (25)
- The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. (2020) (24)
- Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations (2009) (24)
- The electronically excited states of RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine): Vertical excitations (2009) (24)
- Photoinduced Phenomena in Nucleic Acids II: DNA Fragments and Phenomenological Aspects (2015) (24)
- New Insights into the State Trapping of UV-Excited Thymine (2016) (23)
- On the decay of the triplet state of thionucleobases. (2017) (23)
- Why water makes 2-aminopurine fluorescent? (2015) (23)
- Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. (2010) (23)
- Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation. (2008) (23)
- Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer. (2017) (22)
- Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation. (2016) (22)
- MLatom 2: An Integrative Platform for Atomistic Machine Learning (2021) (21)
- Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules (2011) (21)
- The effect of C5 substitution on the photochemistry of uracil. (2010) (20)
- Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. (2008) (20)
- Computational reference data for the photochemistry of cyclobutane pyrimidine dimers. (2014) (20)
- Choosing the right molecular machine learning potential (2021) (20)
- Vibrational analysis of small Hn+ hydrogen clusters (2003) (20)
- Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation (2014) (19)
- Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. (2015) (19)
- The structure and the thermochemical properties of the H3+(H2)n clusters (n=8–12) (2001) (18)
- Nuclear Ensemble Approach with Importance Sampling. (2018) (18)
- Clustering of hydrogen molecules around a molecular cation: The Li3+(H2)n clusters (n = 1 - 6) (2002) (18)
- Photo-stability of peptide-bond aggregates: N-methylformamide dimers. (2014) (16)
- Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies (2008) (16)
- Influence of the active space on CASSCF nonadiabatic dynamics simulations (2011) (16)
- The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study (2008) (16)
- Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice. (2021) (15)
- Photochemical deactivation process of HCFC-133a (C2H2F3Cl): a nonadiabatic dynamics study. (2014) (14)
- Photochemistry of N-methylformamide: matrix isolation and nonadiabatic dynamics. (2013) (14)
- An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative. (2007) (14)
- Insights on the Auxochromic Properties of the Guanidinium Group. (2016) (14)
- Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol (2013) (13)
- Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol (2013) (13)
- Generalized oscillator strengths for C 1s excitation of acetylene and ethylene (2002) (13)
- Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position (2018) (13)
- Ab initio study of the photochemistry of aminopyrimidine (2008) (12)
- Theoretical study of the excitation spectrum of azomethane (2011) (12)
- The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution (2010) (12)
- Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis–trans isomerization of the dideuterated methaniminium cation (2008) (12)
- Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone (2008) (11)
- Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. (2017) (11)
- On-the-fly dynamics simulations of transient anions. (2019) (11)
- TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS (2010) (11)
- Event-by-event analysis of collision-induced cluster-ion fragmentation: sequential monomer evaporation versus fission reactions. (2001) (11)
- Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics (2020) (10)
- Dynamics of benzene excimer formation from the parallel-displaced dimer. (2019) (10)
- Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification. (2019) (10)
- Simulations of molecular photodynamics in long timescales (2022) (10)
- New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic. (2020) (9)
- Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1–5 clusters in the gas phase (2014) (9)
- Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects. (2018) (9)
- Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases (2008) (9)
- Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers. (2021) (8)
- Generalized oscillator strength for core excitations of nitrous oxide (2004) (8)
- Electronic states of porphycene-O2 complex and photoinduced singlet O2 production. (2013) (8)
- High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes (2018) (8)
- Electronic spectra of nitroethylene (2012) (8)
- Fewest switches surface hopping with Baeck-An couplings (2021) (8)
- Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. (2017) (8)
- Nonadiabatic dynamics simulations of photoexcited urocanic acid (2018) (8)
- Theoretical characterization of absorption and emission spectra of an asymmetric porphycene. (2012) (8)
- The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster (2018) (7)
- Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range. (2012) (7)
- Electronic structure of fullerene-squaraine complexes for photovoltaic devices (2014) (7)
- Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond (2010) (7)
- Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a. (2019) (7)
- Towards developing novel and sustainable molecular light-to-heat converters (2021) (6)
- UV excitations of halons. (2016) (6)
- The photophysics of naphthalene dimers controlled by sulfur bridge oxidation† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc01285c Click here for additional data file. (2017) (6)
- On the formation mechanisms of hydrogen ionic clusters (2003) (6)
- Young-type interference pattern in molecular inner-shell excitations by electron impact (2005) (6)
- A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories. (2022) (5)
- Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype. (2020) (5)
- Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. (2019) (5)
- High-Level Quantum Chemical Methods for the Study of Photochemical Processes (2005) (5)
- Nonadiabatic dynamics in multidimensional complex potential energy surfaces† (2020) (5)
- Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations (2014) (5)
- Guanidine and guanidinium cation in the excited state--theoretical investigation. (2014) (4)
- UV‐photoexcitation and ultrafast dynamics of HCFC‐132b (CF2ClCH2Cl) (2016) (4)
- Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2 (2007) (4)
- Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States (2012) (4)
- Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives. (2021) (4)
- Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2 (2007) (4)
- Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst. (2019) (4)
- Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies. (2018) (4)
- Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment - First Experiences (2007) (4)
- Cis-trans photoisomerization of azobenzene upon excitation to the S1 state: an ab initio molecular dynamics and QM/MM study (2012) (3)
- The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes. (2020) (3)
- Does the H+5 hydrogen cluster exist in dense interstellar clouds? (2012) (3)
- Electron correlation and molecular dynamics for excited states and photochemistry (2008) (3)
- How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture (2021) (3)
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles (2022) (3)
- excited-state proton transfer is not possible in 7-azaindole dimer † (2015) (2)
- Collisional fragmentation of fast HeH + ions: The He 2 + + H − channel (1999) (2)
- Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum (2015) (2)
- Dependence on the incident angle of the electronic energy loss of planarly channeled fast ions (1999) (2)
- Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene. (2019) (2)
- Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation (2022) (2)
- A three-state model for the photo-Fries rearrangement. (2017) (2)
- Time‐Dependent Density Functional Theory (2020) (1)
- A Hessian free method to prevent zero-point energy leakage in classical trajectory simulation (2022) (1)
- Probing the electronic structure and photophysics of thiophene–diketopyrrolopyrrole derivatives in solution (2022) (1)
- Modeling the heating and cooling of a chromophore after photoexcitation (2022) (1)
- Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states. (2022) (1)
- Pre-Dewar structure modulates protonated azaindole photodynamics. (2022) (1)
- Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study. (2007) (1)
- Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion. (2022) (1)
- Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons (2020) (1)
- DNA fragments and phenomenological aspects (2015) (1)
- WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets (2023) (1)
- New Insights into the State Trapping of UV-Excited 2 Thymine 3 (2020) (0)
- An ab initio surface hopping dynamics study on the photodeactivation processes in protonated formamide (2008) (0)
- UV Excitations of Halons UV Excitations of Halons (2020) (0)
- Photochemistry of CH3Cl: Dissociation and CH center dot center dot center dot Cl Hydrogen Bond Formation (2016) (0)
- Surface hopping modeling of charge and energy transfer in active environments (2023) (0)
- Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters (2022) (0)
- Defining the Temperature of an Isolated Molecule (2022) (0)
- Correction: Modeling the heating and cooling of a chromophore after photoexcitation (2022) (0)
- Ultrafast internal conversion without energy crossing (2022) (0)
- On-the-fly dynamics simulation of dissociative electron attachment to chloroethane (2020) (0)
- Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine. (2022) (0)
- DFT Simulation of the Absorption Spectrum of Tetracyano-p-phenylenediamine in Gas Phase and Solution (2007) (0)
- Gradient Embedded Genetic Algorithm (GEGA) (2010) (0)
- Defining the temperature of an isolated molecule. (2022) (0)
- Classification of doubly excited molecular electronic states (2023) (0)
- HIGH-RESOLUTION LASER SPECTROSCOPIC STUDIES OF CINNAMATE-BASED MOLECULAR HEATERS (2022) (0)
- Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy. (2022) (0)
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