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- Marialore Sulpizi, Simone Raugei, Joost VandeVondele, Paolo Carloni, Michiel Sprik
- The journal of physical chemistry. B
- 2007

In this computational study we show that for rubredoxin, a small and comparatively simple iron-sulfur protein, it is possible to combine a full ab initio description of the electronic structure of… (More)

- Jun Cheng, Marialore Sulpizi, Michiel Sprik
- The Journal of chemical physics
- 2009

The density functional theory based molecular dynamics (DFTMD) method for the computation of redox free energies presented in previous publications and the more recent modification for computation of… (More)

- Jun Cheng, Xiandong Liu, Joost VandeVondele, Marialore Sulpizi, Michiel Sprik
- Accounts of chemical research
- 2014

CONSPECTUS: All-atom methods treat solute and solvent at the same level of electronic structure theory and statistical mechanics. All-atom computation of acidity constants (pKa) and redox potentials… (More)

- Christopher Adriaanse, Jun Cheng, Vincent Chau, Marialore Sulpizi, Joost VandeVondele, Michiel Sprik
- The journal of physical chemistry letters
- 2012

The electronic states of aqueous species can mix with the extended states of the solvent if they are close in energy to the band edges of water. Using density functional theory-based molecular… (More)

- Marialore Sulpizi, Marie-Pierre Gaigeot, Michiel Sprik
- Journal of chemical theory and computation
- 2012

Silica is the most abundant metal oxide and the main component of the Earth's crust. Its behavior in contact with water plays a critical role in a variety of geochemical and environmental processes.… (More)

- Santosh Kumar Meena, Marialore Sulpizi
- Langmuir : the ACS journal of surfaces and…
- 2013

We use molecular dynamics simulations in order to understand the microscopic origin of the asymmetric growth mechanism in gold nanorods. We provide the first atomistic model of different surfaces on… (More)

- Marialore Sulpizi, Michiel Sprik
- Journal of physics. Condensed matter : an…
- 2010

In this contribution we review our recently developed method for the calculation of acidity constants from density functional theory based molecular dynamics simulations. The method is based on a… (More)

- Rémi Khatib, Marialore Sulpizi
- The journal of physical chemistry letters
- 2017

We developed an expression for the calculation of the sum frequency generation spectra (SFG) of water interfaces that is based on the projection of the atomic velocities on the local normal modes.… (More)

- Álvaro Cimas, Frederik J. Tielens, Marialore Sulpizi, Marie-Pierre Gaigeot, Dominique Costa
- Journal of physics. Condensed matter : an…
- 2014

The structural organization of water at a model of amorphous silica-liquid water interface is investigated by ab initio molecular dynamics (AIMD) simulations at room temperature. The amorphous… (More)

We present a hybrid Time-Dependent Density Functional /Molecular Mechanics (TDDFT/MM) simulation study on the optical properties of aminocoumarins in gas phase and solution. As solvation is described… (More)