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The Journal of Chemical Physics
|
June 16, 2006
Proton transfer in imidazole-based molecular crystals
Marcella Iannuzzi
The Journal of Chemical Physics
|
June 3, 2008
X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations
Marcella Iannuzzi
Physical Chemistry Chemical Physics : PCCP
|
April 13, 2007
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
Marcella Iannuzzi, Jürg Hutter
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 21, 2020
Comparison of Penta and Tetra-pyridyl Cobalt-based Catalysts for Water Reduction: H<sub>2</sub> Production Cycle, Solvent Response and Reduction Free Energy
Yeliz Gurdal, Marcella Iannuzzi
Chimia
|
June 18, 2011
Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen
Yun Ding, Marcella Iannuzzi, Jürg Hutter
Chimia
|
October 7, 2017
Investigation of <i>h</i> -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen
Yun Ding, Marcella Iannuzzi, Jürg Hutter
Journal of Chemical Information and Modeling
|
September 19, 2015
Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations
Jacopo Sgrignani, Marcella Iannuzzi, Alessandra Magistrato
Small (Weinheim an Der Bergstrasse, Germany)
|
October 22, 2025
Atomistic Simulation-Driven Design of STM Tips for NiCp<sub>2</sub> Adsorption and Spin-State Modulation
Nanchen Dongfang, Federico Totti, Marcella Iannuzzi
Physical Review Letters
|
July 15, 2003
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
Marcella Iannuzzi, Alessandro Laio, Michele Parrinello
Journal of Chemical Theory and Computation
|
April 7, 2017
Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations
Dorothea Golze, Marcella Iannuzzi, Jürg Hutter
Page
of 11
Search research articles
Search
Showing results (1-10 of 103) with videos related to
Sort By:
Page
of 11
The Journal of Chemical Physics
|
June 16, 2006
Proton transfer in imidazole-based molecular crystals
Marcella Iannuzzi
The Journal of Chemical Physics
|
June 3, 2008
X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations
Marcella Iannuzzi
Physical Chemistry Chemical Physics : PCCP
|
April 13, 2007
Inner-shell spectroscopy by the Gaussian and augmented plane wave method
Marcella Iannuzzi, Jürg Hutter
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
September 21, 2020
Comparison of Penta and Tetra-pyridyl Cobalt-based Catalysts for Water Reduction: H<sub>2</sub> Production Cycle, Solvent Response and Reduction Free Energy
Yeliz Gurdal, Marcella Iannuzzi
Chimia
|
June 18, 2011
Investigation of h-BN/Rh(111) nanomesh interacting with water and atomic hydrogen
Yun Ding, Marcella Iannuzzi, Jürg Hutter
Chimia
|
October 7, 2017
Investigation of <i>h</i> -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen
Yun Ding, Marcella Iannuzzi, Jürg Hutter
Journal of Chemical Information and Modeling
|
September 19, 2015
Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations
Jacopo Sgrignani, Marcella Iannuzzi, Alessandra Magistrato
Small (Weinheim an Der Bergstrasse, Germany)
|
October 22, 2025
Atomistic Simulation-Driven Design of STM Tips for NiCp<sub>2</sub> Adsorption and Spin-State Modulation
Nanchen Dongfang, Federico Totti, Marcella Iannuzzi
Physical Review Letters
|
July 15, 2003
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
Marcella Iannuzzi, Alessandro Laio, Michele Parrinello
Journal of Chemical Theory and Computation
|
April 7, 2017
Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations
Dorothea Golze, Marcella Iannuzzi, Jürg Hutter
Page
of 11