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Ab initio molecular dynamics using hybrid density functionals.
Guidon M, Schiffmann F, Hutter J, VandeVondele J. Guidon M, et al. Among authors: hutter j. J Chem Phys. 2008 Jun 7;128(21):214104. doi: 10.1063/1.2931945. J Chem Phys. 2008. PMID: 18537412
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 UF, Frank I, Hutter J, Laio A, VandeVondele J, Rothlisberger U. Röhrig UF, et al. Among authors: hutter j. Chemphyschem. 2003 Nov 14;4(11):1177-82. doi: 10.1002/cphc.200300650. Chemphyschem. 2003. PMID: 14652995
Solvent effects on electronic properties from Wannier functions in a dimethyl sulfoxide/water mixture.
Kirchner B, Hutter J. Kirchner B, et al. Among authors: hutter j. J Chem Phys. 2004 Sep 15;121(11):5133-42. doi: 10.1063/1.1785780. J Chem Phys. 2004. PMID: 15352805
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M. VandeVondele J, et al. Among authors: hutter j. J Chem Phys. 2005 Jan 1;122(1):14515. doi: 10.1063/1.1828433. J Chem Phys. 2005. PMID: 15638682
Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.
McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M. McGrath MJ, et al. Among authors: hutter j. Chemphyschem. 2005 Sep 5;6(9):1894-901. doi: 10.1002/cphc.200400580. Chemphyschem. 2005. PMID: 16080220
Car-Parrinello molecular dynamics on massively parallel computers.
Hutter J, Curioni A. Hutter J, et al. Chemphyschem. 2005 Sep 5;6(9):1788-93. doi: 10.1002/cphc.200500059. Chemphyschem. 2005. PMID: 16086346 No abstract available.
A density-functional approach to polarizable models: a Kim-Gordon response density interaction potential for molecular simulations.
Tabacchi G, Hutter J, Mundy CJ. Tabacchi G, et al. Among authors: hutter j. J Chem Phys. 2005 Aug 15;123(7):074108. doi: 10.1063/1.2001637. J Chem Phys. 2005. PMID: 16229560
Molecular dynamics simulation of liquid water: hybrid density functionals.
Todorova T, Seitsonen AP, Hutter J, Kuo IF, Mundy CJ. Todorova T, et al. Among authors: hutter j. J Phys Chem B. 2006 Mar 2;110(8):3685-91. doi: 10.1021/jp055127v. J Phys Chem B. 2006. PMID: 16494424
Inner-shell spectroscopy by the Gaussian and augmented plane wave method.
Iannuzzi M, Hutter J. Iannuzzi M, et al. Among authors: hutter j. Phys Chem Chem Phys. 2007 Apr 7;9(13):1599-610. doi: 10.1039/b615522g. Epub 2007 Feb 16. Phys Chem Chem Phys. 2007. PMID: 17429553
Towards a rational design of ruthenium CO2 hydrogenation catalysts by Ab initio metadynamics.
Urakawa A, Iannuzzi M, Hutter J, Baiker A. Urakawa A, et al. Among authors: hutter j. Chemistry. 2007;13(24):6828-40. doi: 10.1002/chem.200700254. Chemistry. 2007. PMID: 17566132
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