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Physical Chemistry Chemical Physics : PCCP
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August 29, 2020
Vibrational energy relaxation of interfacial OH on a water-covered α-Al<sub>2</sub>O<sub>3</sub>(0001) surface: a non-equilibrium ab initio molecular dynamics study
Giacomo Melani, Yuki Nagata, Peter Saalfrank
Journal of Chemical Theory and Computation
|
June 17, 2026
Taking Care of Complexity: A Pragmatic View on Computational Modeling in Catalysis and Materials Science
Giacomo Melani, Bernardino Tirri, Giovanni Maria Piccini
The Journal of Chemical Physics
|
July 9, 2018
Vibrational spectroscopy of hydroxylated α-Al<sub>2</sub>O<sub>3</sub>(0001) surfaces with and without water: An ab initio molecular dynamics study
Giacomo Melani, Yuki Nagata, Jonas Wirth, et al.
The Journal of Physical Chemistry. A
|
December 19, 2017
Energy Selection in Nonadiabatic Transitions
Giovanni Granucci, Giacomo Melani, Maurizio Persico, et al.
The Journal of Chemical Physics
|
July 1, 2019
Vibrational spectra of dissociatively adsorbed D<sub>2</sub>O on Al-terminated α-Al<sub>2</sub>O<sub>3</sub>(0001) surfaces from ab initio molecular dynamics
Giacomo Melani, Yuki Nagata, R Kramer Campen, et al.
Journal of Chemical Theory and Computation
|
August 15, 2025
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes
Thantip Roongcharoen, Giorgio Conter, Giacomo Melani, et al.
Journal of Chemical Theory and Computation
|
August 30, 2024
Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes
Thantip Roongcharoen, Giorgio Conter, Luca Sementa, et al.
Journal of Chemical Information and Modeling
|
November 12, 2025
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
Alfonso Ferretti, Giacomo Melani, Luca Benedetti, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 29, 2022
Donors, acceptors, and a bit of aromatics: electronic interactions of molecular adsorbates on hBN and MoS<sub>2</sub> monolayers
Giacomo Melani, Juan Pablo Guerrero-Felipe, Ana M Valencia, et al.
Journal of the American Chemical Society
|
October 18, 2023
Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO<sub>4</sub>(010)/FeOOH Photoanodes
Adam M Hilbrands, Shenli Zhang, Chenyu Zhou, et al.
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Search research articles
Search
Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
Physical Chemistry Chemical Physics : PCCP
|
August 29, 2020
Vibrational energy relaxation of interfacial OH on a water-covered α-Al<sub>2</sub>O<sub>3</sub>(0001) surface: a non-equilibrium ab initio molecular dynamics study
Giacomo Melani, Yuki Nagata, Peter Saalfrank
Journal of Chemical Theory and Computation
|
June 17, 2026
Taking Care of Complexity: A Pragmatic View on Computational Modeling in Catalysis and Materials Science
Giacomo Melani, Bernardino Tirri, Giovanni Maria Piccini
The Journal of Chemical Physics
|
July 9, 2018
Vibrational spectroscopy of hydroxylated α-Al<sub>2</sub>O<sub>3</sub>(0001) surfaces with and without water: An ab initio molecular dynamics study
Giacomo Melani, Yuki Nagata, Jonas Wirth, et al.
The Journal of Physical Chemistry. A
|
December 19, 2017
Energy Selection in Nonadiabatic Transitions
Giovanni Granucci, Giacomo Melani, Maurizio Persico, et al.
The Journal of Chemical Physics
|
July 1, 2019
Vibrational spectra of dissociatively adsorbed D<sub>2</sub>O on Al-terminated α-Al<sub>2</sub>O<sub>3</sub>(0001) surfaces from ab initio molecular dynamics
Giacomo Melani, Yuki Nagata, R Kramer Campen, et al.
Journal of Chemical Theory and Computation
|
August 15, 2025
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes
Thantip Roongcharoen, Giorgio Conter, Giacomo Melani, et al.
Journal of Chemical Theory and Computation
|
August 30, 2024
Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes
Thantip Roongcharoen, Giorgio Conter, Luca Sementa, et al.
Journal of Chemical Information and Modeling
|
November 12, 2025
Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials
Alfonso Ferretti, Giacomo Melani, Luca Benedetti, et al.
Physical Chemistry Chemical Physics : PCCP
|
June 29, 2022
Donors, acceptors, and a bit of aromatics: electronic interactions of molecular adsorbates on hBN and MoS<sub>2</sub> monolayers
Giacomo Melani, Juan Pablo Guerrero-Felipe, Ana M Valencia, et al.
Journal of the American Chemical Society
|
October 18, 2023
Impact of Varying the Photoanode/Catalyst Interfacial Composition on Solar Water Oxidation: The Case of BiVO<sub>4</sub>(010)/FeOOH Photoanodes
Adam M Hilbrands, Shenli Zhang, Chenyu Zhou, et al.
Page
of 1