Roger Rousseau

发表

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems.

Jun Zhang, Vassiliki-Alexandra Glezakou, Roger Rousseau, 2020, Journal of chemical theory and computation.

Basic Research Needs for Catalysis Science to Transform Energy Technologies: Report from the U.S. Department of Energy, Office of Basic Energy Sciences Workshop May 8–10, 2017, in Gaithersburg, Maryland

Yong Wang, Thomas F. Jaramillo, Frances A. Houle, 2017 .

EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop

Bruce C. Garrett, Eric J. Bylaska, Charity Plata, 2011 .

Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study

Shawn M. Kathmann, Mark H. Engelhard, Weilin Jiang, 2010 .

Toward molecular catalysts by computer.

Michel Dupuis, Simone Raugei, R. Morris Bullock, 2015, Accounts of chemical research.

Detaching thiolates from copper and gold clusters: which bonds to break?

Martin Konôpka, Dominik Marx, Ivan Stich, 2004, Journal of the American Chemical Society.

Phase stability and broken-symmetry transition of elemental lithium up to 140 GPa.

Roger Rousseau, J. Tse, D. Klug, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Homogeneous Ni catalysts for H2 oxidation and production: an assessment of theoretical methods, from density functional theory to post Hartree-Fock correlated wave-function theory.

Michel Dupuis, Simone Raugei, Roger Rousseau, 2010, The journal of physical chemistry. A.

Hydrogen oxidation catalysis by a nickel diphosphine complex with pendant tert-butyl amines.

Michel Dupuis, Simone Raugei, Roger Rousseau, 2010, Chemical communications.

Static structure and dynamical correlations in high pressure H2S

Kiyoyuki Terakura, Michele Parrinello, Mauro Boero, 1999 .

Structure, dynamics and vibrational spectrum of supercritical CO2/H2O mixtures from ab initio molecular dynamics as a function of water cluster formation.

Vassiliki-Alexandra Glezakou, Roger Rousseau, B Peter McGrail, 2010, Physical chemistry chemical physics : PCCP.

Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations

Michel Dupuis, Simone Raugei, R. Morris Bullock, 2011 .

Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5

Guy Marin, Yue Liu, Johannes A. Lercher, 2016 .

Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)

Michel Dupuis, Roger Rousseau, N. A. Deskins, 2009 .

Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook.

Vassiliki-Alexandra Glezakou, Roger Rousseau, Phillip K. Koech, 2017, Chemical reviews.