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The Journal of Physical Chemistry Letters
|
May 9, 2025
Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials
Umberto Raucci
Journal of Chemical Information and Modeling
|
April 12, 2024
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations
Dhiman Ray, Sudip Das, Umberto Raucci
The Journal of Physical Chemistry Letters
|
February 4, 2022
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques
Umberto Raucci, Valerio Rizzi, Michele Parrinello
Nature Communications
|
March 13, 2025
Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride
Axel Tosello Gardini, Umberto Raucci, Michele Parrinello
Journal of Chemical Theory and Computation
|
October 28, 2020
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model
Umberto Raucci, Maria Gabriella Chiariello, Nadia Rega
The Journal of Physical Chemistry Letters
|
December 16, 2016
Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex
Umberto Raucci, Ilaria Ciofini, Carlo Adamo, et al.
Journal of the American Chemical Society
|
November 11, 2021
In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor-Acceptor Stenhouse Adducts
David M Sanchez, Umberto Raucci, Todd J Martínez
The Journal of Chemical Physics
|
June 1, 2022
Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry
Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 12, 2018
Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity
Maria Gabriella Chiariello, Umberto Raucci, Federico Coppola, et al.
The Journal of Physical Chemistry. A
|
April 26, 2021
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
Maria Gabriella Chiariello, Umberto Raucci, Greta Donati, et al.
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of 13
Search research articles
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Showing results (1-10 of 127) with videos related to
Sort By:
Page
of 13
The Journal of Physical Chemistry Letters
|
May 9, 2025
Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials
Umberto Raucci
Journal of Chemical Information and Modeling
|
April 12, 2024
Kinetic View of Enzyme Catalysis from Enhanced Sampling QM/MM Simulations
Dhiman Ray, Sudip Das, Umberto Raucci
The Journal of Physical Chemistry Letters
|
February 4, 2022
Discover, Sample, and Refine: Exploring Chemistry with Enhanced Sampling Techniques
Umberto Raucci, Valerio Rizzi, Michele Parrinello
Nature Communications
|
March 13, 2025
Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride
Axel Tosello Gardini, Umberto Raucci, Michele Parrinello
Journal of Chemical Theory and Computation
|
October 28, 2020
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model
Umberto Raucci, Maria Gabriella Chiariello, Nadia Rega
The Journal of Physical Chemistry Letters
|
December 16, 2016
Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex
Umberto Raucci, Ilaria Ciofini, Carlo Adamo, et al.
Journal of the American Chemical Society
|
November 11, 2021
In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor-Acceptor Stenhouse Adducts
David M Sanchez, Umberto Raucci, Todd J Martínez
The Journal of Chemical Physics
|
June 1, 2022
Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry
Sukolsak Sakshuwong, Hayley Weir, Umberto Raucci, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 12, 2018
Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity
Maria Gabriella Chiariello, Umberto Raucci, Federico Coppola, et al.
The Journal of Physical Chemistry. A
|
April 26, 2021
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
Maria Gabriella Chiariello, Umberto Raucci, Greta Donati, et al.
Page
of 13