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66 results
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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: vandevondele j. J Chem Phys. 2008 Jun 7;128(21):214104. doi: 10.1063/1.2931945. J Chem Phys. 2008. PMID: 18537412
Redox potentials and acidity constants from density functional theory based molecular dynamics.
Cheng J, Liu X, VandeVondele J, Sulpizi M, Sprik M. Cheng J, et al. Among authors: vandevondele j. Acc Chem Res. 2014 Dec 16;47(12):3522-9. doi: 10.1021/ar500268y. Epub 2014 Nov 3. Acc Chem Res. 2014. PMID: 25365148
Synthesis of two-dimensional analogues of copolymers by site-to-site transmetalation of organometallic monolayer sheets.
Zheng Z, Opilik L, Schiffmann F, Liu W, Bergamini G, Ceroni P, Lee LT, Schütz A, Sakamoto J, Zenobi R, VandeVondele J, Schlüter AD. Zheng Z, et al. Among authors: vandevondele j. J Am Chem Soc. 2014 Apr 23;136(16):6103-10. doi: 10.1021/ja501849y. Epub 2014 Apr 8. J Am Chem Soc. 2014. PMID: 24673195
Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.
Andermatt S, Cha J, Schiffmann F, VandeVondele J. Andermatt S, et al. Among authors: vandevondele j. J Chem Theory Comput. 2016 Jul 12;12(7):3214-27. doi: 10.1021/acs.jctc.6b00398. Epub 2016 Jun 9. J Chem Theory Comput. 2016. PMID: 27244103
Spin-Unrestricted Second-Order Møller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids.
Rybkin VV, VandeVondele J. Rybkin VV, et al. Among authors: vandevondele j. J Chem Theory Comput. 2016 May 10;12(5):2214-23. doi: 10.1021/acs.jctc.6b00015. Epub 2016 Apr 6. J Chem Theory Comput. 2016. PMID: 27018709
Calculation of Electrochemical Energy Levels in Water Using the Random Phase Approximation and a Double Hybrid Functional.
Cheng J, VandeVondele J. Cheng J, et al. Among authors: vandevondele j. Phys Rev Lett. 2016 Feb 26;116(8):086402. doi: 10.1103/PhysRevLett.116.086402. Epub 2016 Feb 25. Phys Rev Lett. 2016. PMID: 26967430
Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.
VandeVondele J, Borštnik U, Hutter J. VandeVondele J, et al. J Chem Theory Comput. 2012 Oct 9;8(10):3565-73. doi: 10.1021/ct200897x. Epub 2012 Mar 14. J Chem Theory Comput. 2012. PMID: 26593003
Efficient Linear-Scaling Density Functional Theory for Molecular Systems.
Khaliullin RZ, VandeVondele J, Hutter J. Khaliullin RZ, et al. Among authors: vandevondele j. J Chem Theory Comput. 2013 Oct 8;9(10):4421-7. doi: 10.1021/ct400595k. Epub 2013 Sep 26. J Chem Theory Comput. 2013. PMID: 26589159
The nature of excess electrons in anatase and rutile from hybrid DFT and RPA.
Spreafico C, VandeVondele J. Spreafico C, et al. Among authors: vandevondele j. Phys Chem Chem Phys. 2014 Dec 21;16(47):26144-52. doi: 10.1039/c4cp03981e. Epub 2014 Oct 31. Phys Chem Chem Phys. 2014. PMID: 25360624
Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.
Schiffmann F, VandeVondele J. Schiffmann F, et al. Among authors: vandevondele j. J Chem Phys. 2015 Jun 28;142(24):244117. doi: 10.1063/1.4922988. J Chem Phys. 2015. PMID: 26133420
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