| Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach J VandeVondele, M Krack, F Mohamed, M Parrinello, T Chassaing, ... Computer Physics Communications 167 (2), 103-128, 2005 | 5129 | 2005 |
| CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ... The Journal of Chemical Physics 152 (19), 2020 | 1956 | 2020 |
| Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals M Krack Theoretical Chemistry Accounts 114, 145-152, 2005 | 1578 | 2005 |
| The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water J VandeVondele, F Mohamed, M Krack, J Hutter, M Sprik, M Parrinello The Journal of chemical physics 122 (1), 2005 | 571 | 2005 |
| Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics TD Kühne, M Krack, FR Mohamed, M Parrinello Physical review letters 98 (6), 066401, 2007 | 485 | 2007 |
| Coexistence of tetrahedral-and octahedral-like sites in amorphous phase change materials S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello Applied Physics Letters 91 (17), 2007 | 435 | 2007 |
| Liquid water from first principles: Investigation of different sampling approaches IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ... The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004 | 425 | 2004 |
| Static and dynamical properties of liquid water from first principles by a novel Car− Parrinello-like approach TD Kühne, M Krack, M Parrinello Journal of chemical theory and computation 5 (2), 235-241, 2009 | 257 | 2009 |
| Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics G Hura, D Russo, RM Glaeser, T Head-Gordon, M Krack, M Parrinello Physical Chemistry Chemical Physics 5 (10), 1981-1991, 2003 | 257 | 2003 |
| All-electron ab-initio molecular dynamics M Krack, M Parrinello Physical Chemistry Chemical Physics 2 (10), 2105-2112, 2000 | 247 | 2000 |
| First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello Journal of Physics: Condensed Matter 21 (25), 255501, 2009 | 206 | 2009 |
| An adaptive numerical integrator for molecular integrals M Krack, AM Köster The Journal of chemical physics 108 (8), 3226-3234, 1998 | 192 | 1998 |
| Simulating fluid-phase equilibria of water from first principles MJ McGrath, JI Siepmann, IFW Kuo, CJ Mundy, J VandeVondele, J Hutter, ... The Journal of Physical Chemistry A 110 (2), 640-646, 2006 | 153 | 2006 |
| Isobaric–isothermal Monte Carlo simulations from first principles: application to liquid water at ambient conditions MJ McGrath, JI Siepmann, IFW Kuo, CJ Mundy, J VandeVondele, J Hutter, ... ChemPhysChem 6 (9), 1894-1901, 2005 | 128 | 2005 |
| Unravelling the mechanism of pressure induced amorphization of phase change materials S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello Physical review letters 102 (20), 205502, 2009 | 116 | 2009 |
| Quickstep: make the atoms dance M Krack, M Parrinello High performance computing in chemistry 25, 29, 2004 | 73 | 2004 |
| CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations WJ Yin, M Krack, B Wen, SY Ma, LM Liu The journal of physical chemistry letters 6 (13), 2538-2545, 2015 | 65 | 2015 |
| The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface WJ Yin, B Wen, S Bandaru, M Krack, MW Lau, LM Liu Scientific reports 6 (1), 23298, 2016 | 60 | 2016 |
| First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5 S Caravati, D Colleoni, R Mazzarello, TD Kühne, M Krack, M Bernasconi, ... Journal of Physics: Condensed Matter 23 (26), 265801, 2011 | 58 | 2011 |
| Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt LM Liu, M Krack, A Michaelides The Journal of chemical physics 130 (23), 2009 | 58 | 2009 |
michele parrinelloDepartment of Chemistry在 phys.chem.ethz.ch 的电子邮件经过验证
