All Stories

  1. Prediction challenge: Cyclobutanone photochemistry

    Article • The Journal of Chemical Physics, July 2026, American Institute of Physics

    Professor Mario Barbatti, Todd Martinez

  2. Perspective on a challenge: Predicting the photochemistry of cyclobutanone

    Article • The Journal of Chemical Physics, July 2026, American Institute of Physics

    Professor Mario Barbatti, Todd Martinez

  3. Mixed Quantum-Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation

    Article • June 2026, American Chemical Society (ACS)

    Professor Mario Barbatti

  4. The Newton-X Platform for Mixed Quantum–Classical Dynamics

    Article • May 2026, American Chemical Society (ACS)

    Professor Mario Barbatti

  5. The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine–Guanine Tetramers

    Article • The Journal of Physical Chemistry Letters, May 2026, American Chemical Society (ACS)

    Professor Mario Barbatti

  6. Mixed Quantum–Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, May 2026, Wiley

    Professor Mario Barbatti

  7. Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

    Article • Chemistry - A European Journal, February 2026, Wiley

    Professor Mario Barbatti

  8. The Hidden Routes of DNA Photostability: Charge and Proton Transfer in Excited Cytosine-Guanine Tetramers

    Article • February 2026, American Chemical Society (ACS)

    Professor Mario Barbatti

  9. Ultrafast dynamics and excited-state trapping in [3.3]paracyclophane

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Mario Barbatti

  10. The Newton-X platform for mixed quantum–classical dynamics

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Mario Barbatti

  11. Surface Hopping with Fully Correlated Methods

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

    Professor Mario Barbatti

  12. Ehrenfest dynamics with spontaneous localization

    Article • The Journal of Chemical Physics, December 2025, American Institute of Physics

    Professor Mario Barbatti

  13. 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

  14. 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

  15. 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

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

    Article • October 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

  17. Surface Hopping with Fully Correlated Methods

    Article • September 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

  18. 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

  19. Surface Hopping with Fully Correlated Methods

    Article • August 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

  20. Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

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

    Professor Mario Barbatti, Rebecca Ingle

  21. 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

  22. 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

  23. 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

  24. 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

  25. Foreword to the Special Issue for Hans Lischka

    Article • Journal of Computational Chemistry, March 2025, Wiley

    Professor Mario Barbatti

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

    Article • March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

  27. Photophysics of Resveratrol Derivatives for Singlet Oxygen Formation

    Article • March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

  28. Legion: A Platform for Gaussian Wavepacket Nonadiabatic Dynamics

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

    Professor Mario Barbatti

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

    Article • March 2025, American Chemical Society (ACS)

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  31. Photophysics of resveratrol derivatives for singlet oxygen formation

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

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  33. 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

  34. Assessing Nonadiabatic Dynamics Methods in Long Timescales

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

    Professor Mario Barbatti

  35. Ultrafast Dynamics of Diketopyrrolopyrrole Dimers

    Article • Journal of Computational Chemistry, December 2024, Wiley

    Professor Mario Barbatti

  36. 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

  37. 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

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

    Article • October 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

  39. Conformational Dynamics of the Pyrene Excimer

    Article • October 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

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

    Article • October 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

  41. 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

  42. Quantum Dynamics from Classical Trajectories

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

    Professor Mario Barbatti

  43. 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

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

    Article • July 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

  45. 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

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

    Article • May 2024, American Chemical Society (ACS)

    Professor Mario Barbatti

  47. 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

  48. 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

  49. Recommendations for Velocity Adjustment in Surface Hopping

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

    Professor Mario Barbatti

  50. Conformational dynamics of the pyrene excimer

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

    Professor Mario Barbatti

  51. Gravitationally-induced wave function collapse time for molecules

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

    Professor Mario Barbatti

  52. Photoisomerization pathways of trans-resveratrol

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

    Professor Mario Barbatti

  53. 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

  54. 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

  55. 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

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

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

    Professor Mario Barbatti

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

    Article • March 2023, American Chemical Society (ACS)

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  59. Classification of doubly excited molecular electronic states

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

    Professor Mario Barbatti

  60. 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

  61. 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

  62. Excited-state dynamics with machine learning

    Article • January 2023, Elsevier

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  64. 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

  65. 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

  66. 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

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

    Article • August 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

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

    Article • July 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

  69. 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

  70. Ultrafast internal conversion without energy crossing

    Article • June 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

  71. 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

  72. Defining the temperature of an isolated molecule

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

    Mario Barbatti , Professor Mario Barbatti

  73. 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

  74. Weak Dewar bond modulates protonated azaindole photodynamics

    Article • March 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

  75. Fewest switches surface hopping with Baeck-An couplings

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

    Professor Mario Barbatti

  76. Defining the Temperature of an Isolated Molecule

    Article • March 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

  77. Defining the Temperature of an Isolated Molecule

    Article • February 2022, American Chemical Society (ACS)

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  79. Ultrafast internal conversion without energy crossing

    Article • Results in Chemistry, January 2022, Elsevier

    Professor Mario Barbatti

  80. 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

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

    Article • January 2022, Springer Science + Business Media

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  83. Pre-Dewar structure modulates protonated azaindole photodynamics

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

    Professor Mario Barbatti

  84. 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

  85. 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

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

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

    Professor Mario Barbatti

  87. Molecular excited states through a machine learning lens

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

    Professor Mario Barbatti

  88. Fewest switches surface hopping with Baeck-An couplings

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

    Professor Mario Barbatti

  89. 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

  90. 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

  91. 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

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

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

    Professor Mario Barbatti

  93. Choosing the right molecular machine learning potential

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

    Professor Mario Barbatti

  94. 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

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

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

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

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

  97. Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

  98. Nonadiabatic Dynamics in Multidimensional Complex Potential Energy Surfaces

    Article • August 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

  99. Machine Learning for Absorption Cross Sections

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

    Professor Mario Barbatti

  100. Machine Learning for Absorption Cross Sections

    Article • July 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

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

    Article • Angewandte Chemie, July 2020, Wiley

    Professor Mario Barbatti

  102. Machine Learning for Absorption Cross Sections

    Article • July 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

  103. 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

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

    Article • May 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

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

    Article • May 2020, American Chemical Society (ACS)

    Professor Mario Barbatti

  106. 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

  107. 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

  108. 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

  109. Nonadiabatic dynamics in multidimensional complex potential energy surfaces

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

    Professor Mario Barbatti

  110. 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

  111. 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

  112. 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

  113. 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

  114. 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

  115. 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

  116. 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

  117. 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

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

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

    Professor Mario Barbatti

  119. 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

  120. 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

  121. Nonadiabatic dynamics simulations of photoexcited urocanic acid

    Article • Chemical Physics, November 2018, Elsevier

    Professor Mario Barbatti

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

    Article • Chemical Physics, November 2018, Elsevier

    Professor Mario Barbatti

  123. Nonadiabatic Excited-State Dynamics with Machine Learning

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

    Professor Mario Barbatti

  124. 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

  125. Multireference Approaches for Excited States of Molecules

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

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  127. Nuclear Ensemble Approach with Importance Sampling

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

    Professor Mario Barbatti

  128. 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

  129. 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

  130. 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

  131. 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

  132. 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

  133. 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

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

    Article • January 2017, Springer Science + Business Media

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  136. On the decay of the triplet state of thionucleobases

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

    Professor Mario Barbatti

  137. 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

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

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

    Professor Mario Barbatti

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

    Article • Molecules, November 2016, MDPI AG

    Professor Mario Barbatti

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

    Article • November 2016, MDPI AG

    Professor Mario Barbatti

  141. UV excitations of halons

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

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

  142. 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

  143. 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

  144. 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

  145. 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

  146. 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

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

    Article • January 2016, Springer Science + Business Media

    Professor Mario Barbatti

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

    Article • Journal of Computational Chemistry, November 2015, Wiley

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

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

    Article • ChemPhysChem, September 2015, Wiley

    Professor Mario Barbatti

  151. 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

  152. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

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

    Professor Mario Barbatti

  153. Why water makes 2-aminopurine fluorescent?

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

    Professor Mario Barbatti

  154. 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

  155. 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

  156. Photoinduced Phenomena in Nucleic Acids II

    Article • January 2015, Springer Science + Business Media

    Professor Mario Barbatti

  157. 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

  158. 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

  159. 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

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

    Article • ChemPhysChem, July 2014, Wiley

    Professor Mario Barbatti

  161. Water-Chromophore Electron Transfer

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

    Professor Mario Barbatti

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

    Article • Computational and Theoretical Chemistry, July 2014, Elsevier

    Professor Mario Barbatti

  163. 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

  164. 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

  165. 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

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

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

    Professor Mario Barbatti

  167. Photoinduced Processes in Nucleic Acids

    Article • January 2014, Springer Science + Business Media

    Professor Mario Barbatti

  168. Surface Hopping Dynamics with DFT Excited States

    Article • January 2014, Springer Science + Business Media

    Professor Mario Barbatti

  169. 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

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

    Article • Molecular Physics, September 2013, Taylor & Francis

    Professor Mario Barbatti

  171. 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

  172. 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

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

    Article • Angewandte Chemie, June 2013, Wiley

    Professor Mario Barbatti

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

    Article • Angewandte Chemie, June 2013, Wiley

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  176. 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

  177. 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

  178. 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

  179. 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

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

    Article • ChemPhysChem, October 2012, Wiley

    Professor Mario Barbatti

  181. 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

  182. 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

  183. 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

  184. 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

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

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

    Professor Mario Barbatti

  186. 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

  187. 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

  188. Electronically excited states and photodynamics: a continuing challenge

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

    Professor Mario Barbatti

  189. Electronically excited states and photodynamics: a continuing challenge

    Article • January 2012, Springer Science + Business Media

    Professor Mario Barbatti

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

    Article • January 2012, Springer Science + Business Media

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  192. 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

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

    Article • November 2011, World Scientific Pub Co Pte Lt

    Professor Mario Barbatti

  194. Ultrafast Dynamics of UV-Excited Imidazole

    Article • ChemPhysChem, September 2011, Wiley

    Professor Mario Barbatti

  195. 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

  196. Nonadiabatic dynamics with trajectory surface hopping method

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

    Professor Mario Barbatti

  197. 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

  198. 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

  199. Electronic spectra of nitroethylene

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

    Professor Mario Barbatti, Professor Itamar Borges Jr

  200. Theoretical study of the excitation spectrum of azomethane

    Article • Chemical Physics, February 2011, Elsevier

    Professor Mario Barbatti

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

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

    Professor Mario Barbatti

  202. 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

  203. Ionization potentials of adenine along the internal conversion pathways

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

    Professor Mario Barbatti

  204. 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

  205. 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

  206. 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

  207. Azomethane: Nonadiabatic Photodynamical Simulations in Solution

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

    Professor Mario Barbatti

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

    Article • Chemical Physics, September 2010, Elsevier

    Professor Mario Barbatti

  209. 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

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

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

    Professor Mario Barbatti

  211. 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

  212. Does Stacking Restrain the Photodynamics of Individual Nucleobases?

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

    Professor Mario Barbatti

  213. 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

  214. 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

  215. 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

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

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

    Professor Mario Barbatti

  217. 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

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

    Article • January 2010, Springer Science + Business Media

    Professor Mario Barbatti

  219. 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

  220. 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

  221. 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

  222. 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

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

    Article • Molecular Physics, April 2009, Taylor & Francis

    Professor Mario Barbatti

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

    Article • Chemical Physics, February 2009, Elsevier

    Professor Mario Barbatti

  225. UV excitation and radiationless deactivation of imidazole

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

    Professor Mario Barbatti

  226. 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

  227. 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

  228. 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

  229. Photophysics and Deactivation Pathways of Thymine

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

    Professor Mario Barbatti

  230. 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

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

    Article • Chemical Physics, June 2008, Elsevier

    Professor Mario Barbatti

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

    Article • Chemical Physics, June 2008, Elsevier

    Professor Mario Barbatti

  233. 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

  234. 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

  235. 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

  236. 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

  237. 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

  238. Ab initio study of the photochemistry of aminopyrimidine

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

    Professor Mario Barbatti

  239. 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

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

    Article • January 2008, Springer Science + Business Media

    Professor Mario Barbatti

  241. 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

  242. 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

  243. 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

  244. 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

  245. 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

  246. 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

  247. The nonadiabatic deactivation paths of pyrrole

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

    Professor Mario Barbatti

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

    Article • ChemPhysChem, October 2006, Wiley

    Professor Mario Barbatti

  249. 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

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

    Article • Molecular Physics, March 2006, Taylor & Francis

    Professor Mario Barbatti

  251. 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

  252. 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

  253. 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

  254. 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

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

    Article • Chemical Physics Letters, January 2005, Elsevier

    Professor Mario Barbatti

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

    Article • January 2005, Springer Science + Business Media

    Professor Mario Barbatti

  257. 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

  258. Generalized oscillator strength for core excitations of nitrous oxide

    Article • Chemical Physics, March 2004, Elsevier

    Professor Mario Barbatti

  259. On the formation mechanisms of hydrogen ionic clusters

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

    Professor Mario Barbatti

  260. Vibrational analysis of small Hn+ hydrogen clusters

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

    Professor Mario Barbatti

  261. 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

  262. 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

  263. 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

  264. 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

  265. 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

  266. 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

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

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

    Professor Mario Barbatti

  268. 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

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

    Article • Springer Science + Business Media

    Professor Mario Barbatti