Role of Water, CO2, and Noninnocent Ligands in the CO2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions
Praveen, C. S, Comas-Vives, Aleix, Copéret, Christophe, VandeVondele, J
Published in Organometallics (26.12.2017)
Published in Organometallics (26.12.2017)
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Journal Article
Large variation of vacancy formation energies in the surface of crystalline ice
Watkins, M., Pan, D., Wang, E. G., Michaelides, A., VandeVondele, J., Slater, B.
Published in Nature materials (01.10.2011)
Published in Nature materials (01.10.2011)
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Journal Article
Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations
Sulpizi, M., Laio, A., VandeVondele, J., Cattaneo, A., Rothlisberger, U., Carloni, P.
Published in Proteins, structure, function, and bioinformatics (01.08.2003)
Published in Proteins, structure, function, and bioinformatics (01.08.2003)
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Journal Article
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
VandeVondele, Joost, Krack, Matthias, Mohamed, Fawzi, Parrinello, Michele, Chassaing, Thomas, Hutter, Jürg
Published in Computer physics communications (15.04.2005)
Published in Computer physics communications (15.04.2005)
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Journal Article
Role of Water, CO 2 , and Noninnocent Ligands in the CO 2 Hydrogenation to Formate by an Ir(III) PNP Pincer Catalyst Evaluated by Static-DFT and ab Initio Molecular Dynamics under Reaction Conditions
Praveen, C. S., Comas-Vives, Aleix, Copéret, Christophe, VandeVondele, J.
Published in Organometallics (26.12.2017)
Published in Organometallics (26.12.2017)
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Journal Article
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
VandeVondele, Joost, Mohamed, Fawzi, Krack, Matthias, Hutter, Jürg, Sprik, Michiel, Parrinello, Michele
Published in The Journal of chemical physics (01.01.2005)
Published in The Journal of chemical physics (01.01.2005)
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Journal Article
Liquid Water from First Principles: Investigation of Different Sampling Approaches
Kuo, I-Feng W, Mundy, Christopher J, McGrath, Matthew J, Siepmann, J. Ilja, VandeVondele, Joost, Sprik, Michiel, Hutter, Jürg, Chen, Bin, Klein, Michael L, Mohamed, Fawzi, Krack, Matthias, Parrinello, Michele
Published in The journal of physical chemistry. B (26.08.2004)
Published in The journal of physical chemistry. B (26.08.2004)
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Journal Article
Simulating Fluid-Phase Equilibria of Water from First Principles
McGrath, Matthew J, Siepmann, J. Ilja, Kuo, I-Feng W, Mundy, Christopher J, VandeVondele, Joost, Hutter, Jürg, Mohamed, Fawzi, Krack, Matthias
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.01.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.01.2006)
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Journal Article
QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water
Röhrig, Ute F., Frank, Irmgard, Hutter, Jürg, Laio, Alessandro, VandeVondele, Joost, Rothlisberger, Ursula
Published in Chemphyschem (14.11.2003)
Published in Chemphyschem (14.11.2003)
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Journal Article
Isobaric-Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions
McGrath, Matthew J., Siepmann, J. Ilja, Kuo, I-Feng W., Mundy, Christopher J., VandeVondele, Joost, Hutter, Jürg, Mohamed, Fawzi, Krack, Matthias
Published in Chemphyschem (05.09.2005)
Published in Chemphyschem (05.09.2005)
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Journal Article
Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Schmidt, J, VandeVondele, J, Kuo, I W, Sebastiani, D, Siepmann, J I, Hutter, J, Mundy, C J
Published in The journal of physical chemistry. B (06.03.2009)
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Published in The journal of physical chemistry. B (06.03.2009)
Journal Article
Accelerating Rare Reactive Events by Means of a Finite Electronic Temperature
VandeVondele, Joost, Rothlisberger, Ursula
Published in Journal of the American Chemical Society (10.07.2002)
Published in Journal of the American Chemical Society (10.07.2002)
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Journal Article