Matthias Krack

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michele parrinelloDepartment of ChemistryE-mail confirmado em phys.chem.ethz.ch
Joost VandeVondeleDeputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH ZurichE-mail confirmado em cscs.ch
Juerg HutterProfessor of Chemistry, University of ZurichE-mail confirmado em chem.uzh.ch
Thomas D. KühneFounding Director of the Center for Advanced Systems Understanding (CASUS), HZDR & TU DresdenE-mail confirmado em cp2k.org
Marco BernasconiUniversity of Milano-BicoccaE-mail confirmado em unimib.it
J. Ilja SiepmannDepts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. MinnesotaE-mail confirmado em umn.edu
Christopher J. MundyPacific Northwest National LaboratoryE-mail confirmado em pnnl.gov
Alexei KuzminDr.phys., Head of the Lab, Institute of Solid State Physics, University of LatviaE-mail confirmado em cfi.lu.lv
Michael L KleinTemple UniversityE-mail confirmado em temple.edu
Anthony CheethamGoldsmiths' Professor of Materials Science Emeritus, University of CambridgeE-mail confirmado em cam.ac.uk
Angelos MichaelidesUniversity of CambridgeE-mail confirmado em cam.ac.uk
Raoul Ngayam HappyData Lead, Pivot & CoE-mail confirmado em pivotandco.com
Andreas PautzProfessor of Nuclear Engineering, École Polytechnique Fédérale de LausanneE-mail confirmado em epfl.ch
FreyssCEAE-mail confirmado em cea.fr
Anne MILETProfesseur of Theoretical Chemistry, University Grenoble Alpes, FranceE-mail confirmado em univ-grenoble-alpes.fr
Carine MICHELCNRS, ENS de Lyon, Laboratoire de Chimie UMR 5182E-mail confirmado em ens-lyon.fr
Alessandro LaioSISSAE-mail confirmado em sissa.it
Jürgen HorbachE-mail confirmado em thphy.uni-duesseldorf.de
marcella iannuzziUniversity of ZurichE-mail confirmado em chem.uzh.ch
Francesco Luigi GervasioProfessor of Pharmaceutical Sciences at University of Geneva & Professor of Chemistry UCLE-mail confirmado em unige.ch

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Matthias Krack

Multiscale Materials Modelling Group, Paul Scherrer Institut (PSI)

E-mail confirmado em psi.ch - Página inicial

Materials Science Computational Chemistry Theoretical Chemistry Molecular Dynamics CP2K


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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	5512	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	2629	2020
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals M Krack Theoretical Chemistry Accounts 114, 145-152, 2005	1714	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	586	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	508	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	454	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	428	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	263	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	263	2003
All-electron ab-initio molecular dynamics M Krack, M Parrinello Physical Chemistry Chemical Physics 2 (10), 2105-2112, 2000	260	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	213	2009
An adaptive numerical integrator for molecular integrals M Krack, AM Köster The Journal of chemical physics 108 (8), 3226-3234, 1998	195	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	155	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	129	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	117	2009
Quickstep: make the atoms dance M Krack, M Parrinello High performance computing in chemistry 25, 29, 2004	74	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	69	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	66	2016
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	61	2009
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

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