Professor Mario Barbatti

All Stories

1. 
   MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics

   Article • Journal of Chemical Theory and Computation, November 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

2. 
   A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

   Article • The Journal of Physical Chemistry Letters, November 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

3. 
   A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems

   Article • Journal of Chemical Theory and Computation, October 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

4. 
   Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane

   Article • October 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

5. 
   Surface Hopping with Fully Correlated Methods

   Article • September 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

6. 
   Molecular Dynamics of the Ultrafast Excited-State Proton Transfer of the Super-Photoacid NM7HQ+ to the Aprotic Solvent DMSO

   Article • The Journal of Physical Chemistry Letters, August 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

7. 
   Surface Hopping with Fully Correlated Methods

   Article • August 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

8. 
   Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

   Article • The Journal of Physical Chemistry A, July 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

9. 
   COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

   Article • The Journal of Physical Chemistry A, July 2025, American Chemical Society (ACS)

   Professor Mario Barbatti

10. 
    A mixed density functional theory and semi-empirical framework for trajectory surface hopping on extended systems

    Article • July 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

11. 
    When theory came first: a review of theoretical chemical predictions ahead of experiments

    Article • Pure and Applied Chemistry, May 2025, De Gruyter

    Professor Mario Barbatti

12. 
    Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

    Article • npj Computational Materials, May 2025, Springer Science + Business Media

    Professor Mario Barbatti

13. 
    Foreword to the Special Issue for Hans Lischka

    Article • Journal of Computational Chemistry, March 2025, Wiley

    Professor Mario Barbatti

14. 
    When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments

    Article • March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

15. 
    Photophysics of Resveratrol Derivatives for Singlet Oxygen Formation

    Article • March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

16. 
    Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

    Article • Journal of Chemical Theory and Computation, March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

17. 
    When Theory Came First: A Review of Theoretical Chemical Predictions Ahead of Experiments

    Article • March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

18. 
    Molecular heaters: a green route to boosting crop yields?

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Professor Mario Barbatti

19. 
    Photophysics of resveratrol derivatives for singlet oxygen formation

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Professor Mario Barbatti

20. 
    ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning

    Article • Digital Discovery, January 2025, Royal Society of Chemistry

    Professor Mario Barbatti

21. 
    Spectroscopy and Excited-State Dynamics of Methyl Ferulate in Molecular Beams

    Article • The Journal of Physical Chemistry A, December 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

22. 
    Assessing Nonadiabatic Dynamics Methods in Long Timescales

    Article • Journal of Chemical Theory and Computation, December 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

23. 
    Ultrafast Dynamics of Diketopyrrolopyrrole Dimers

    Article • Journal of Computational Chemistry, December 2024, Wiley

    Professor Mario Barbatti

24. 
    Accelerating Molecular Dynamics Simulations Using Socket-Based Interprocess Communication

    Article • The Journal of Physical Chemistry Letters, November 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

25. 
    A simple approach to rotationally invariant machine learning of a vector quantity

    Article • The Journal of Chemical Physics, November 2024, American Institute of Physics

    Professor Mario Barbatti

26. 
    ULaMDyn: Enhancing Excited-State Dynamics Analysis Through Streamlined Unsupervised Learning

    Article • October 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

27. 
    Conformational Dynamics of the Pyrene Excimer

    Article • October 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

28. 
    Accelerating Molecular Dynamics Simulations Using Socket-Based Inter-Process Communication

    Article • October 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

29. 
    Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

    Article • September 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

30. 
    Quantum Dynamics from Classical Trajectories

    Article • Journal of Chemical Theory and Computation, September 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

31. 
    Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

    Article • August 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

32. 
    Gravitationally-induced Wave-function Collapse Time for Molecules

    Article • July 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

33. 
    MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods

    Article • Journal of Chemical Theory and Computation, June 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

34. 
    Gravitationally-induced Wave-function Collapse Time for Molecules

    Article • May 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

35. 
    Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods

    Article • The Journal of Chemical Physics, April 2024, American Institute of Physics

    Mario Barbatti , SAIKAT MUKHERJEE, Professor Mario Barbatti

36. 
    MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows

    Article • Journal of Chemical Theory and Computation, January 2024, American Chemical Society (ACS)

    Dr Olexandr Isayev, Professor Mario Barbatti

37. 
    Recommendations for Velocity Adjustment in Surface Hopping

    Article • Journal of Chemical Theory and Computation, January 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

38. 
    Conformational dynamics of the pyrene excimer

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Mario Barbatti

39. 
    Gravitationally-induced wave function collapse time for molecules

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Mario Barbatti

40. 
    Photoisomerization pathways of trans-resveratrol

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Mario Barbatti

41. 
    Unexpected longer T1 lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Mario Barbatti

42. 
    Auger–Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics

    Article • The Journal of Physical Chemistry A, December 2023, American Chemical Society (ACS)

    Professor Mario Barbatti

43. 
    Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy

    Article • The Journal of Physical Chemistry Letters, September 2023, American Chemical Society (ACS)

    Professor Mario Barbatti

44. 
    On the short and long phosphorescence lifetimes of aromatic carbonyls

    Article • Theoretical Chemistry Accounts, August 2023, Springer Science + Business Media

    Professor Mario Barbatti

45. 
    On the short and long phosphorescence lifetimes of aromatic carbonyls

    Article • March 2023, American Chemical Society (ACS)

    Professor Mario Barbatti

46. 
    WS22 database, Wigner Sampling and geometry interpolation for configurationally diverse molecular datasets

    Article • Scientific Data, February 2023, Springer Science + Business Media

    Professor Mario Barbatti

47. 
    Classification of doubly excited molecular electronic states

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Professor Mario Barbatti

48. 
    Surface hopping modeling of charge and energy transfer in active environments

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Mario Barbatti

49. 
    Temperature effects on the internal conversion of excited adenine and adenosine

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Mario Barbatti

50. 
    Excited-state dynamics with machine learning

    Article • January 2023, Elsevier

    Professor Mario Barbatti

51. 
    Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters

    Article • Communications Chemistry, October 2022, Springer Science + Business Media

    Professor Mario Barbatti

52. 
    Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

    Article • The Journal of Chemical Physics, October 2022, American Institute of Physics

    Professor Itamar Borges Jr, Dr Elizete Ventura do Monte, Mario Barbatti , Professor Mario Barbatti

53. 
    Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

    Article • Journal of Chemical Theory and Computation, October 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

54. 
    Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

    Article • The Journal of Physical Chemistry A, September 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

55. 
    The Newton-X platform: new software developments for surface hopping and nuclear ensembles

    Article • August 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

56. 
    Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

    Article • July 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

57. 
    Role of the Hydrogen Bond on the Internal Conversion of Photoexcited Adenosine

    Article • The Journal of Physical Chemistry Letters, June 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

58. 
    Ultrafast internal conversion without energy crossing

    Article • June 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

59. 
    A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories

    Article • Journal of Chemical Theory and Computation, June 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

60. 
    Defining the temperature of an isolated molecule

    Article • The Journal of Chemical Physics, May 2022, American Institute of Physics

    Mario Barbatti , Professor Mario Barbatti

61. 
    Simulations of molecular photodynamics in long timescales

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, March 2022, Royal Society Publishing

    Professor Mario Barbatti

62. 
    Weak Dewar bond modulates protonated azaindole photodynamics

    Article • March 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

63. 
    Fewest switches surface hopping with Baeck-An couplings

    Article • Open Research Europe, March 2022, Faculty of 1000, Ltd.

    Professor Mario Barbatti

64. 
    Defining the Temperature of an Isolated Molecule

    Article • March 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

65. 
    Defining the Temperature of an Isolated Molecule

    Article • February 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

66. 
    Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Mario Barbatti

67. 
    Ultrafast internal conversion without energy crossing

    Article • Results in Chemistry, January 2022, Elsevier

    Professor Mario Barbatti

68. 
    Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Mario Barbatti

69. 
    MLatom 2: An Integrative Platform for Atomistic Machine Learning

    Article • January 2022, Springer Science + Business Media

    Professor Mario Barbatti

70. 
    Modeling the heating and cooling of a chromophore after photoexcitation

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Mario Barbatti

71. 
    Pre-Dewar structure modulates protonated azaindole photodynamics

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Mario Barbatti

72. 
    Probing the electronic structure and photophysics of thiophene–diketopyrrolopyrrole derivatives in solution

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Mario Barbatti

73. 
    Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives

    Article • The Journal of Physical Chemistry A, June 2021, American Chemical Society (ACS)

    Professor Mario Barbatti

74. 
    MLatom 2: An Integrative Platform for Atomistic Machine Learning

    Article • Topics in Current Chemistry, June 2021, Springer Science + Business Media

    Professor Mario Barbatti

75. 
    Molecular excited states through a machine learning lens

    Article • Nature Reviews Chemistry, May 2021, Springer Science + Business Media

    Professor Mario Barbatti

76. 
    Fewest switches surface hopping with Baeck-An couplings

    Article • Open Research Europe, May 2021, Faculty of 1000, Ltd.

    Professor Mario Barbatti

77. 
    Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice

    Article • Journal of Chemical Theory and Computation, April 2021, American Chemical Society (ACS)

    Professor Mario Barbatti

78. 
    How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture

    Article • The Journal of Physical Chemistry C, March 2021, American Chemical Society (ACS)

    Professor Mario Barbatti

79. 
    Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

    Article • The Journal of Chemical Physics, January 2021, American Institute of Physics

    Professor Mario Barbatti

80. 
    Towards developing novel and sustainable molecular light-to-heat converters

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Professor Mario Barbatti

81. 
    Choosing the right molecular machine learning potential

    Article • Chemical Science, January 2021, Royal Society of Chemistry

    Professor Mario Barbatti

82. 
    New Generation UV-A Filters: Understanding Their Photodynamics on a Human Skin Mimic

    Article • The Journal of Physical Chemistry Letters, December 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

83. 
    Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

84. 
    Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of the Fast Protons

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

85. 
    Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

86. 
    Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

87. 
    Machine Learning for Absorption Cross Sections

    Article • The Journal of Physical Chemistry A, August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

88. 
    Machine Learning for Absorption Cross Sections

    Article • July 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

89. 
    The Impact of Aggregation on the Photophysics of Spiro‐Bridged Heterotriangulenes

    Article • Angewandte Chemie, July 2020, Wiley

    Professor Mario Barbatti

90. 
    Machine Learning for Absorption Cross Sections

    Article • July 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

91. 
    Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

    Article • Journal of Chemical Theory and Computation, June 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

92. 
    Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

    Article • May 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

93. 
    Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics

    Article • May 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

94. 
    On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

    Article • Journal of Molecular Modeling, April 2020, Springer Science + Business Media

    Professor Mario Barbatti

95. 
    The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Professor Mario Barbatti

96. 
    Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene–Tetracyanoethylene Complex as a Prototype

    Article • The Journal of Physical Chemistry A, April 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

97. 
    Nonadiabatic dynamics in multidimensional complex potential energy surfaces

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Professor Mario Barbatti

98. 
    On-the-fly dynamics simulation of dissociative electron attachment to chloroethane

    Article • Journal of Physics Conference Series, January 2020, Institute of Physics Publishing

    Professor Mario Barbatti

99. 
    On-the-fly dynamics simulations of transient anions

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Mario Barbatti , Professor Mario Barbatti

100. 
     Modulating Electron Transfer in an Organic Reaction via Chemical Group Modification of the Photocatalyst

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

     Professor Mario Barbatti

101. 
     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

102. 
     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

103. 
     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

104. 
     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

105. 
     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

106. 
     Dynamics of benzene excimer formation from the parallel-displaced dimer

     Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

     Professor Mario Barbatti

107. 
     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

108. 
     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

109. 
     Nonadiabatic dynamics simulations of photoexcited urocanic acid

     Article • Chemical Physics, November 2018, Elsevier

     Professor Mario Barbatti

110. 
     The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster

     Article • Chemical Physics, November 2018, Elsevier

     Professor Mario Barbatti

111. 
     Nonadiabatic Excited-State Dynamics with Machine Learning

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

     Professor Mario Barbatti

112. 
     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

113. 
     Multireference Approaches for Excited States of Molecules

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

     Professor Mario Barbatti

114. 
     Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

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

     Professor Mario Barbatti

115. 
     Nuclear Ensemble Approach with Importance Sampling

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

     Professor Mario Barbatti

116. 
     Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies

     Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

     Professor Mario Barbatti

117. 
     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

118. 
     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

119. 
     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

120. 
     Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces

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

     Professor Mario Barbatti

121. 
     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

122. 
     Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

     Article • January 2017, Springer Science + Business Media

     Professor Mario Barbatti

123. 
     A three-state model for the photo-Fries rearrangement

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

     Professor Mario Barbatti

124. 
     On the decay of the triplet state of thionucleobases

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

     Professor Mario Barbatti

125. 
     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

126. 
     The photophysics of naphthalene dimers controlled by sulfur bridge oxidation

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

     Professor Mario Barbatti

127. 
     New Insights into the State Trapping of UV-Excited Thymine

     Article • Molecules, November 2016, MDPI AG

     Professor Mario Barbatti

128. 
     New Insights into the State Trapping of UV-Excited Thymine

     Article • November 2016, MDPI AG

     Professor Mario Barbatti

129. 
     UV excitations of halons

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

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

130. 
     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

131. 
     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

132. 
     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

133. 
     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

134. 
     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

135. 
     Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

     Article • January 2016, Springer Science + Business Media

     Professor Mario Barbatti

136. 
     UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2ClCH2Cl)

     Article • Journal of Computational Chemistry, November 2015, Wiley

     Professor Mario Barbatti

137. 
     Effects of different initial condition samplings on photodynamics and spectrum of pyrrole

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

     Professor Mario Barbatti

138. 
     Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

     Article • ChemPhysChem, September 2015, Wiley

     Professor Mario Barbatti

139. 
     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

140. 
     Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

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

     Professor Mario Barbatti

141. 
     Why water makes 2-aminopurine fluorescent?

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

     Professor Mario Barbatti

142. 
     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

143. 
     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

144. 
     Photoinduced Phenomena in Nucleic Acids II

     Article • January 2015, Springer Science + Business Media

     Professor Mario Barbatti

145. 
     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

146. 
     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

147. 
     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

148. 
     Computational Reference Data for the Photochemistry of Cyclobutane Pyrimidine Dimers

     Article • ChemPhysChem, July 2014, Wiley

     Professor Mario Barbatti

149. 
     Water-Chromophore Electron Transfer

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

     Professor Mario Barbatti

150. 
     Electronic structure of fullerene-squaraine complexes for photovoltaic devices

     Article • Computational and Theoretical Chemistry, July 2014, Elsevier

     Professor Mario Barbatti

151. 
     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

152. 
     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

153. 
     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

154. 
     Photo-stability of peptide-bond aggregates: N-methylformamide dimers

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

     Professor Mario Barbatti

155. 
     Photoinduced Processes in Nucleic Acids

     Article • January 2014, Springer Science + Business Media

     Professor Mario Barbatti

156. 
     Surface Hopping Dynamics with DFT Excited States

     Article • January 2014, Springer Science + Business Media

     Professor Mario Barbatti

157. 
     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

158. 
     Ultrafast non-adiabatic dynamics of ethylene including Rydberg states

     Article • Molecular Physics, September 2013, Taylor & Francis

     Professor Mario Barbatti

159. 
     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

160. 
     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

161. 
     Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

     Article • Angewandte Chemie, June 2013, Wiley

     Professor Mario Barbatti

162. 
     Photochemical Steps in the Prebiotic Synthesis of Purine Precursors from HCN

     Article • Angewandte Chemie, June 2013, Wiley

     Professor Mario Barbatti

163. 
     Newton-X: a surface-hopping program for nonadiabatic molecular dynamics

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

     Professor Mario Barbatti

164. 
     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

165. 
     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

166. 
     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

167. 
     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

168. 
     Photochemistry of N ‐Methylformamide: Matrix Isolation and Nonadiabatic Dynamics

     Article • ChemPhysChem, October 2012, Wiley

     Professor Mario Barbatti

169. 
     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

170. 
     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

171. 
     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

172. 
     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

173. 
     Does the H+5 hydrogen cluster exist in dense interstellar clouds?

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

     Professor Mario Barbatti

174. 
     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

175. 
     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

176. 
     Electronically excited states and photodynamics: a continuing challenge

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

     Professor Mario Barbatti

177. 
     Electronically excited states and photodynamics: a continuing challenge

     Article • January 2012, Springer Science + Business Media

     Professor Mario Barbatti

178. 
     Model Systems for Dynamics of π-Conjugated Biomolecules in Excited States

     Article • January 2012, Springer Science + Business Media

     Professor Mario Barbatti

179. 
     Texture Evolution during Cold Rolling and Annealing in Dual Phase Steels

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

     Professor Mario Barbatti

180. 
     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

181. 
     Computational and Methodological Elements for Nonadiabatic Trajectory Dynamics Simulations of Molecules

     Article • November 2011, World Scientific Pub Co Pte Lt

     Professor Mario Barbatti

182. 
     Ultrafast Dynamics of UV-Excited Imidazole

     Article • ChemPhysChem, September 2011, Wiley

     Professor Mario Barbatti

183. 
     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

184. 
     Nonadiabatic dynamics with trajectory surface hopping method

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

     Professor Mario Barbatti

185. 
     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

186. 
     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

187. 
     Electronic spectra of nitroethylene

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

     Professor Mario Barbatti, Professor Itamar Borges Jr

188. 
     Theoretical study of the excitation spectrum of azomethane

     Article • Chemical Physics, February 2011, Elsevier

     Professor Mario Barbatti

189. 
     Influence of the active space on CASSCF nonadiabatic dynamics simulations

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

     Professor Mario Barbatti

190. 
     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

191. 
     Ionization potentials of adenine along the internal conversion pathways

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

     Professor Mario Barbatti

192. 
     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

193. 
     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

194. 
     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

195. 
     Azomethane: Nonadiabatic Photodynamical Simulations in Solution

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

     Professor Mario Barbatti

196. 
     Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

     Article • Chemical Physics, September 2010, Elsevier

     Professor Mario Barbatti

197. 
     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

198. 
     Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†

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

     Professor Mario Barbatti

199. 
     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

200. 
     Does Stacking Restrain the Photodynamics of Individual Nucleobases?

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

     Professor Mario Barbatti

201. 
     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

202. 
     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

203. 
     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

204. 
     The effect of C5 substitution on the photochemistry of uracil

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

     Professor Mario Barbatti

205. 
     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

206. 
     Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond

     Article • January 2010, Springer Science + Business Media

     Professor Mario Barbatti

207. 
     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

208. 
     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

209. 
     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

210. 
     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

211. 
     Excited-state non-adiabatic dynamics simulations of pyrrole

     Article • Molecular Physics, April 2009, Taylor & Francis

     Professor Mario Barbatti

212. 
     Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings

     Article • Chemical Physics, February 2009, Elsevier

     Professor Mario Barbatti

213. 
     UV excitation and radiationless deactivation of imidazole

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

     Professor Mario Barbatti

214. 
     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

215. 
     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

216. 
     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

217. 
     Photophysics and Deactivation Pathways of Thymine

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

     Professor Mario Barbatti

218. 
     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

219. 
     Electron correlation and molecular dynamics for excited states and photochemistry

     Article • Chemical Physics, June 2008, Elsevier

     Professor Mario Barbatti

220. 
     Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone

     Article • Chemical Physics, June 2008, Elsevier

     Professor Mario Barbatti

221. 
     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

222. 
     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

223. 
     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

224. 
     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

225. 
     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

226. 
     Ab initio study of the photochemistry of aminopyrimidine

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

     Professor Mario Barbatti

227. 
     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

228. 
     Nonadiabatic Excited-State Dynamics of Aromatic Heterocycles: Toward the Time-Resolved Simulation of Nucleobases

     Article • January 2008, Springer Science + Business Media

     Professor Mario Barbatti

229. 
     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

230. 
     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

231. 
     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

232. 
     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

233. 
     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

234. 
     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

235. 
     The nonadiabatic deactivation paths of pyrrole

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

     Professor Mario Barbatti

236. 
     Excited-State Properties and Environmental Effects for Protonated Schiff Bases: A Theoretical Study

     Article • ChemPhysChem, October 2006, Wiley

     Professor Mario Barbatti

237. 
     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

238. 
     Ultrafast two-step process in the non-adiabatic relaxation of the CH2molecule

     Article • Molecular Physics, March 2006, Taylor & Francis

     Professor Mario Barbatti

239. 
     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

240. 
     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

241. 
     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

242. 
     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

243. 
     Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene

     Article • Chemical Physics Letters, January 2005, Elsevier

     Professor Mario Barbatti

244. 
     High-Level Quantum Chemical Methods for the Study of Photochemical Processes

     Article • January 2005, Springer Science + Business Media

     Professor Mario Barbatti

245. 
     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

246. 
     Generalized oscillator strength for core excitations of nitrous oxide

     Article • Chemical Physics, March 2004, Elsevier

     Professor Mario Barbatti

247. 
     On the formation mechanisms of hydrogen ionic clusters

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

     Professor Mario Barbatti

248. 
     Vibrational analysis of small Hn+ hydrogen clusters

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

     Professor Mario Barbatti

249. 
     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

250. 
     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

251. 
     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

252. 
     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

253. 
     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

254. 
     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

255. 
     Collisional fragmentation of fast HeH + ions: The He 2 + + H − channel

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

     Professor Mario Barbatti

256. 
     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

257. 
     Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment – First Experiences

     Article • Springer Science + Business Media

     Professor Mario Barbatti