All Stories

  1. Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene

    Article • The Journal of Physical Chemistry A, June 2019, American Chemical Society (ACS)

    Professor Mario Barbatti

  2. Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping

    Article • Journal of Chemical Theory and Computation, June 2019, American Chemical Society (ACS)

    Professor Mario Barbatti

  3. Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification

    Article • The Journal of Physical Chemistry Letters, March 2019, American Chemical Society (ACS)

    Professor Mario Barbatti

  4. Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a

    Article • The Journal of Physical Chemistry A, February 2019, American Chemical Society (ACS)

    Professor Mario Barbatti

  5. Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings

    Article • Journal of Chemical Theory and Computation, February 2019, American Chemical Society (ACS)

    Professor Mario Barbatti

  6. High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes

    Article • The Journal of Physical Chemistry C, November 2018, American Chemical Society (ACS)

    Professor Mario Barbatti

  7. Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position

    Article • Chemical Physics, November 2018, Elsevier

    Professor Mario Barbatti

  8. Nonadiabatic dynamics simulations of photoexcited urocanic acid

    Article • Chemical Physics, November 2018, Elsevier

    Professor Mario Barbatti

  9. The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster

    Article • Chemical Physics, November 2018, Elsevier

    Professor Mario Barbatti

  10. Nonadiabatic Excited-State Dynamics with Machine Learning

    Article • The Journal of Physical Chemistry Letters, September 2018, American Chemical Society (ACS)

    Professor Mario Barbatti

  11. Photochemistry of CF3Cl: Quenching of Charged Fragments Is Caused by Nonadiabatic Effects

    Article • Journal of Chemical Theory and Computation, August 2018, American Chemical Society (ACS)

    Professor Mario Barbatti

  12. Multireference Approaches for Excited States of Molecules

    Article • Chemical Reviews, July 2018, American Chemical Society (ACS)

    Professor Mario Barbatti

  13. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

    Article • Chemical Reviews, May 2018, American Chemical Society (ACS)

    Professor Mario Barbatti

  14. Nuclear Ensemble Approach with Importance Sampling

    Article • Journal of Chemical Theory and Computation, April 2018, American Chemical Society (ACS)

    Professor Mario Barbatti

  15. Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

    Article • Journal of Chemical Theory and Computation, December 2017, American Chemical Society (ACS)

    Professor Mario Barbatti

  16. Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization

    Article • The Journal of Physical Chemistry Letters, October 2017, American Chemical Society (ACS)

    Professor Mario Barbatti

  17. Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization

    Article • Journal of Chemical Theory and Computation, October 2017, American Chemical Society (ACS)

    Professor Mario Barbatti

  18. Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

    Article • Journal of Chemical Theory and Computation, January 2017, American Chemical Society (ACS)

    Professor Mario Barbatti

  19. Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

    Article • January 2017, Springer Science + Business Media

    Professor Mario Barbatti

  20. A three-state model for the photo-Fries rearrangement

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Mario Barbatti

  21. On the decay of the triplet state of thionucleobases

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Mario Barbatti

  22. Tailoring the Schiff base photoswitching – a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Mario Barbatti

  23. The photophysics of naphthalene dimers controlled by sulfur bridge oxidation

    Article • Chemical Science, January 2017, Royal Society of Chemistry

    Professor Mario Barbatti

  24. New Insights into the State Trapping of UV-Excited Thymine

    Article • Molecules, November 2016, MDPI AG

    Professor Mario Barbatti

  25. New Insights into the State Trapping of UV-Excited Thymine

    Article • November 2016, MDPI AG

    Professor Mario Barbatti

  26. UV excitations of halons

    Article • The Journal of Chemical Physics, November 2016, American Institute of Physics

    Professor Mario Barbatti, Prof. Dr. Abdullah M. Asiri

  27. Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles

    Article • Journal of Chemical Theory and Computation, October 2016, American Chemical Society (ACS)

    Professor Mario Barbatti

  28. Insights on the Auxochromic Properties of the Guanidinium Group

    Article • The Journal of Physical Chemistry A, September 2016, American Chemical Society (ACS)

    Dr Davor Margetic, Professor Mario Barbatti

  29. Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing

    Article • The Journal of Physical Chemistry A, August 2016, American Chemical Society (ACS)

    Professor Mario Barbatti

  30. Unveiling the Role ofHotCharge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

    Article • Journal of the American Chemical Society, April 2016, American Chemical Society (ACS)

    Professor Mario Barbatti

  31. Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation

    Article • Journal of the American Chemical Society, January 2016, American Chemical Society (ACS)

    Professor Mario Barbatti

  32. Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

    Article • January 2016, Springer Science + Business Media

    Professor Mario Barbatti

  33. UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl)

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Professor Mario Barbatti

  34. Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

    Article • International Journal of Quantum Chemistry, November 2015, Wiley

    Professor Mario Barbatti

  35. Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

    Article • ChemPhysChem, September 2015, Wiley

    Professor Mario Barbatti

  36. Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: Anab InitioSimulation

    Article • The Journal of Physical Chemistry A, March 2015, American Chemical Society (ACS)

    Professor Mario Barbatti

  37. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Mario Barbatti

  38. Why water makes 2-aminopurine fluorescent?

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Mario Barbatti

  39. Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer

    Article • Chemical Science, January 2015, Royal Society of Chemistry

    Professor Mario Barbatti

  40. Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum

    Article • RSC Advances, January 2015, Royal Society of Chemistry

    Professor Rifaat Hassan Hilal, Professor Mario Barbatti

  41. Photoinduced Phenomena in Nucleic Acids II

    Article • January 2015, Springer Science + Business Media

    Professor Mario Barbatti

  42. Photochemical Deactivation Process of HCFC-133a (C2H2F3Cl): A Nonadiabatic Dynamics Study

    Article • The Journal of Physical Chemistry A, December 2014, American Chemical Society (ACS)

    Professor Mario Barbatti

  43. Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation

    Article • Chemistry of Materials, November 2014, American Chemical Society (ACS)

    Dr Eliot H Gann, Professor Mario Barbatti

  44. Guanidine and guanidinium cation in the excited state—theoretical investigation

    Article • The Journal of Chemical Physics, August 2014, American Institute of Physics

    Professor Mario Barbatti

  45. Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers

    Article • ChemPhysChem, July 2014, Wiley

    Professor Mario Barbatti

  46. Water-Chromophore Electron Transfer

    Article • Journal of the American Chemical Society, July 2014, American Chemical Society (ACS)

    Professor Mario Barbatti

  47. Electronic structure of fullerene-squaraine complexes for photovoltaic devices

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Professor Mario Barbatti

  48. Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Professor Mario Barbatti

  49. 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

    Article • Theoretical Chemistry Accounts, March 2014, Springer Science + Business Media

    Professor Mario Barbatti

  50. Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

    Article • Journal of Chemical Theory and Computation, March 2014, American Chemical Society (ACS)

    Professor Mario Barbatti

  51. Photo-stability of peptide-bond aggregates: N-methylformamide dimers

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Mario Barbatti

  52. Photoinduced Processes in Nucleic Acids

    Article • January 2014, Springer Science + Business Media

    Professor Mario Barbatti

  53. Surface Hopping Dynamics with DFT Excited States

    Article • January 2014, Springer Science + Business Media

    Professor Mario Barbatti

  54. Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

    Article • Theoretical Chemistry Accounts, September 2013, Springer Science + Business Media

    Professor Mario Barbatti

  55. Ultrafast non-adiabatic dynamics of ethylene including Rydberg states

    Article • Molecular Physics, September 2013, Taylor & Francis

    Professor Mario Barbatti

  56. Electronic states of porphycene-O2 complex and photoinduced singlet O2 production

    Article • The Journal of Chemical Physics, August 2013, American Institute of Physics

    Professor Mario Barbatti

  57. Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol

    Article • Journal of Photochemistry and Photobiology A Chemistry, August 2013, Elsevier

    Professor Mario Barbatti

  58. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

    Article • Angewandte Chemie, June 2013, Wiley

    Professor Mario Barbatti

  59. Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

    Article • Angewandte Chemie International Edition, June 2013, Wiley

    Professor Mario Barbatti

  60. Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2013, Wiley

    Professor Mario Barbatti

  61. Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Professor Mario Barbatti

  62. Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions

    Article • Journal of Chemical Theory and Computation, December 2012, American Chemical Society (ACS)

    Professor Mario Barbatti

  63. Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range

    Article • The Journal of Chemical Physics, November 2012, American Institute of Physics

    Professor Mario Barbatti

  64. Cis-trans photoisomerization of azobenzene upon excitation to the S 1 state: an ab initio molecular dynamics and QM/MM study

    Article • October 2012, SPIE

    Professor Mario Barbatti

  65. Photochemistry of N ‐Methylformamide: Matrix Isolation and Nonadiabatic Dynamics

    Article • ChemPhysChem, October 2012, Wiley

    Professor Mario Barbatti

  66. Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

    Article • The Journal of Chemical Physics, August 2012, American Institute of Physics

    Professor Mario Barbatti

  67. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Professor Mario Barbatti

  68. Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

    Article • June 2012, Springer Science + Business Media

    Professor Mario Barbatti

  69. Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran

    Article • Theoretical Chemistry Accounts, June 2012, Springer Science + Business Media

    Professor Mario Barbatti

  70. Does the H+5 hydrogen cluster exist in dense interstellar clouds?

    Article • International Journal of Quantum Chemistry, April 2012, Wiley

    Professor Mario Barbatti

  71. Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene

    Article • The Journal of Physical Chemistry A, March 2012, American Chemical Society (ACS)

    Professor Mario Barbatti

  72. The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Mario Barbatti

  73. Electronically excited states and photodynamics: a continuing challenge

    Article • Theoretical Chemistry Accounts, January 2012, Springer Science + Business Media

    Professor Mario Barbatti

  74. Electronically excited states and photodynamics: a continuing challenge

    Article • January 2012, Springer Science + Business Media

    Professor Mario Barbatti

  75. Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

    Article • January 2012, Springer Science + Business Media

    Professor Mario Barbatti

  76. Texture Evolution during Cold Rolling and Annealing in Dual Phase Steels

    Article • Materials Science Forum, December 2011, Trans Tech Publications

    Professor Mario Barbatti

  77. Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)n (n = 1–3) Clusters in the Gas phase: On-the-Fly Dynamics Simulation

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Professor Mario Barbatti

  78. Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules

    Article • November 2011, World Scientific Pub Co Pte Lt

    Professor Mario Barbatti

  79. Ultrafast Dynamics of UV-Excited Imidazole

    Article • ChemPhysChem, September 2011, Wiley

    Professor Mario Barbatti

  80. Nonadiabatic Molecular Dynamics Study of the cis–trans Photoisomerization of Azobenzene Excited to the S1 State

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Professor Mario Barbatti

  81. Nonadiabatic dynamics with trajectory surface hopping method

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, May 2011, Wiley

    Professor Mario Barbatti

  82. Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

    Article • The Journal of Physical Chemistry A, May 2011, American Chemical Society (ACS)

    Professor Mario Barbatti

  83. Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation

    Article • The Journal of Chemical Physics, April 2011, American Institute of Physics

    Professor Mario Barbatti

  84. Electronic spectra of nitroethylene

    Article • International Journal of Quantum Chemistry, April 2011, Wiley

    Professor Mario Barbatti, Professor Itamar Borges Jr

  85. Theoretical study of the excitation spectrum of azomethane

    Article • Chemical Physics, February 2011, Elsevier

    Professor Mario Barbatti

  86. Influence of the active space on CASSCF nonadiabatic dynamics simulations

    Article • International Journal of Quantum Chemistry, January 2011, Wiley

    Professor Mario Barbatti

  87. The decay mechanism of photoexcited guanine − A nonadiabatic dynamics study

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Professor Mario Barbatti

  88. Ionization potentials of adenine along the internal conversion pathways

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Mario Barbatti

  89. Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Mario Barbatti

  90. The role of tautomers in the UV absorption of urocanic acid

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Mario Barbatti

  91. Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

    Article • Proceedings of the National Academy of Sciences, November 2010, Proceedings of the National Academy of Sciences

    Professor Mario Barbatti

  92. Azomethane: Nonadiabatic Photodynamical Simulations in Solution

    Article • The Journal of Physical Chemistry A, November 2010, American Chemical Society (ACS)

    Professor Mario Barbatti

  93. Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

    Article • Chemical Physics, September 2010, Elsevier

    Professor Mario Barbatti

  94. The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution

    Article • Chemical Physics Letters, September 2010, Elsevier

    Professor Mario Barbatti

  95. Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†

    Article • The Journal of Physical Chemistry A, August 2010, American Chemical Society (ACS)

    Professor Mario Barbatti

  96. Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

    Article • The Journal of Physical Chemistry A, June 2010, American Chemical Society (ACS)

    Professor Mario Barbatti

  97. Does Stacking Restrain the Photodynamics of Individual Nucleobases?

    Article • Journal of the American Chemical Society, June 2010, American Chemical Society (ACS)

    Professor Mario Barbatti

  98. TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para -PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS

    Article • Journal of Theoretical and Computational Chemistry, February 2010, World Scientific Pub Co Pte Lt

    Professor Mario Barbatti

  99. Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Mario Barbatti

  100. The UV absorption of nucleobases: semi-classical ab initio spectra simulations

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Mario Barbatti

  101. The effect of C5 substitution on the photochemistry of uracil

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Mario Barbatti

  102. Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Mario Barbatti

  103. Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond

    Article • January 2010, Springer Science + Business Media

    Professor Mario Barbatti

  104. Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Professor Mario Barbatti

  105. Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process?

    Article • The Journal of Physical Chemistry A, August 2009, American Chemical Society (ACS)

    Professor Mario Barbatti

  106. Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Professor Mario Barbatti

  107. Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted

    Article • The Journal of Physical Chemistry A, July 2009, American Chemical Society (ACS)

    Professor Mario Barbatti

  108. Excited-state non-adiabatic dynamics simulations of pyrrole

    Article • Molecular Physics, April 2009, Taylor & Francis

    Professor Mario Barbatti

  109. Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

    Article • Chemical Physics, February 2009, Elsevier

    Professor Mario Barbatti

  110. UV excitation and radiationless deactivation of imidazole

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Professor Mario Barbatti

  111. The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations

    Article • International Journal of Quantum Chemistry, January 2009, Wiley

    Professor Mario Barbatti, Professor Itamar Borges Jr

  112. Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Mario Barbatti

  113. 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

    Article • The Journal of Chemical Physics, October 2008, American Institute of Physics

    Professor Mario Barbatti

  114. Photophysics and Deactivation Pathways of Thymine

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Professor Mario Barbatti

  115. Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation

    Article • Journal of Chemical Theory and Computation, July 2008, American Chemical Society (ACS)

    Professor Mario Barbatti

  116. Electron correlation and molecular dynamics for excited states and photochemistry

    Article • Chemical Physics, June 2008, Elsevier

    Professor Mario Barbatti

  117. Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone

    Article • Chemical Physics, June 2008, Elsevier

    Professor Mario Barbatti

  118. 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

    Article • Chemical Physics, June 2008, Elsevier

    Professor Mario Barbatti

  119. The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study

    Article • Chemical Physics, June 2008, Elsevier

    Professor Mario Barbatti

  120. The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline

    Article • Chemical Physics, May 2008, Elsevier

    Professor Mario Barbatti

  121. Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics

    Article • Journal of the American Chemical Society, April 2008, American Chemical Society (ACS)

    Professor Mario Barbatti

  122. Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies

    Article • Monatshefte für Chemie - Chemical Monthly, March 2008, Springer Science + Business Media

    Professor Mario Barbatti

  123. Ab initio study of the photochemistry of aminopyrimidine

    Article • International Journal of Quantum Chemistry, February 2008, Wiley

    Professor Mario Barbatti

  124. Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Mario Barbatti

  125. Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases

    Article • January 2008, Springer Science + Business Media

    Professor Mario Barbatti

  126. Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study

    Article • The Journal of Chemical Physics, December 2007, American Institute of Physics

    Professor Mario Barbatti

  127. The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

    Article • Journal of Photochemistry and Photobiology A Chemistry, August 2007, Elsevier

    Professor Mario Barbatti

  128. Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2

    Article • Journal of Electron Spectroscopy and Related Phenomena, May 2007, Elsevier

    Professor Mario Barbatti

  129. Can the Nonadiabatic Photodynamics of Aminopyrimidine Be a Model for the Ultrafast Deactivation of Adenine?

    Article • The Journal of Physical Chemistry A, March 2007, American Chemical Society (ACS)

    Professor Mario Barbatti

  130. Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2

    Article • Journal of Electron Spectroscopy and Related Phenomena, March 2007, Elsevier

    Professor Mario Barbatti

  131. An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

    Article • The Journal of Physical Chemistry A, December 2006, American Chemical Society (ACS)

    Professor Mario Barbatti

  132. The nonadiabatic deactivation paths of pyrrole

    Article • The Journal of Chemical Physics, October 2006, American Institute of Physics

    Professor Mario Barbatti

  133. Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study

    Article • ChemPhysChem, October 2006, Wiley

    Professor Mario Barbatti

  134. Automerization reaction of cyclobutadiene and its barrier height: Anab initiobenchmark multireference average-quadratic coupled cluster study

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Professor Mario Barbatti

  135. Ultrafast two-step process in the non-adiabatic relaxation of the CH2molecule

    Article • Molecular Physics, March 2006, Taylor & Francis

    Professor Mario Barbatti

  136. Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene

    Article • Chemical Physics Letters, February 2006, Elsevier

    Professor Mario Barbatti

  137. Young-type interference pattern in molecular inner-shell excitations by electron impact

    Article • Physical Review A, September 2005, American Physical Society (APS)

    Professor Mario Barbatti

  138. A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene (C2H3F)

    Article • The Journal of Physical Chemistry A, May 2005, American Chemical Society (ACS)

    Professor Mario Barbatti

  139. The photodynamics of ethylene: A surface-hopping study on structural aspects

    Article • The Journal of Chemical Physics, May 2005, American Institute of Physics

    Professor Mario Barbatti

  140. Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene

    Article • Chemical Physics Letters, January 2005, Elsevier

    Professor Mario Barbatti

  141. High-Level Quantum Chemical Methods for the Study of Photochemical Processes

    Article • January 2005, Springer Science + Business Media

    Professor Mario Barbatti

  142. Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces

    Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

    Professor Mario Barbatti

  143. Generalized oscillator strength for core excitations of nitrous oxide

    Article • Chemical Physics, March 2004, Elsevier

    Professor Mario Barbatti

  144. On the formation mechanisms of hydrogen ionic clusters

    Article • Brazilian Journal of Physics, December 2003, FapUNIFESP (SciELO)

    Professor Mario Barbatti

  145. Vibrational analysis of small Hn+ hydrogen clusters

    Article • The Journal of Chemical Physics, September 2003, American Institute of Physics

    Professor Mario Barbatti

  146. Generalized oscillator strengths for C 1s excitation of acetylene and ethylene

    Article • Journal of Electron Spectroscopy and Related Phenomena, May 2002, Elsevier

    Professor Mario Barbatti

  147. Clustering of Hydrogen Molecules around a Molecular Cation:  The Li3+(H2)n Clusters (n = 1 − 6)

    Article • The Journal of Physical Chemistry A, December 2001, American Chemical Society (ACS)

    Professor Mario Barbatti

  148. Event-by-Event Analysis of Collision-Induced Cluster-Ion Fragmentation: Sequential Monomer Evaporation versus Fission Reactions

    Article • Physical Review Letters, May 2001, American Physical Society (APS)

    Professor Mario Barbatti

  149. The structure and the thermochemical properties of the H3+(H2)n clusters (n=8–12)

    Article • The Journal of Chemical Physics, April 2001, American Institute of Physics

    Professor Mario Barbatti

  150. The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment

    Article • The Journal of Chemical Physics, February 2001, American Institute of Physics

    Professor Mario Barbatti

  151. Isomeric structures and energies of Hn+ clusters (n=13, 15, and 17)

    Article • The Journal of Chemical Physics, September 2000, American Institute of Physics

    Professor Mario Barbatti

  152. Collisional fragmentation of fast HeH + ions: The He 2 + + H − channel

    Article • Physical Review A, March 1999, American Physical Society (APS)

    Professor Mario Barbatti

  153. Dependence on the incident angle of the electronic energy loss of planarly channeled fast ions

    Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, March 1999, Elsevier

    Professor Mario Barbatti

  154. Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment – First Experiences

    Article • Springer Science + Business Media

    Professor Mario Barbatti