Detalhe da pesquisa
1.
Revealing electronic open quantum systems with subsystem TDDFT.
J Chem Phys
; 144(12): 124118, 2016 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27036438
2.
Subsystem real-time time dependent density functional theory.
J Chem Phys
; 142(15): 154116, 2015 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-25903875
3.
Effect of hydrogen bonds on polarizability of a water molecule in (H2O)(N) (N = 6, 10, 20) isomers.
Phys Chem Chem Phys
; 12(32): 9239-48, 2010 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20548997
4.
Variation of ion polarizability from vacuum to hydration: insights from Hirshfeld partitioning.
J Phys Chem A
; 114(34): 8984-92, 2010 Sep 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-20684565
5.
Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters.
J Chem Phys
; 133(15): 154310, 2010 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-20969389
6.
Local softness, softness dipole, and polarizabilities of functional groups: application to the side chains of the 20 amino acids.
J Chem Phys
; 131(4): 044312, 2009 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-19655872
7.
Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.
J Chem Phys
; 130(17): 174101, 2009 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-19425763
8.
Dipeptidyl alpha-fluorovinyl Michael acceptors: synthesis and activity against cysteine proteases.
Bioorg Med Chem Lett
; 17(23): 6563-6, 2007 Dec 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-17936625
9.
Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions.
J Phys Condens Matter
; 27(18): 183202, 2015 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-25880118
10.
A Hirshfeld Partitioning of the MP2 Correlation Energy: Method and Its Application to the Benzene Dimers.
J Chem Theory Comput
; 7(7): 2049-58, 2011 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26606476
11.
Influence of Structure on the Polarizability of Hydrated Methane Sulfonic Acid Clusters.
J Chem Theory Comput
; 4(12): 2122-9, 2008 Dec 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-26620483
12.
Effect of Structural Parameters on the Polarizabilities of Methanol Clusters: A Hirshfeld Study.
J Chem Theory Comput
; 4(3): 426-34, 2008 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-26620783
13.
Bonding study in all-metal clusters containing Al4 units.
J Phys Chem A
; 111(46): 11885-93, 2007 Nov 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-17966993
14.
The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.
J Chem Phys
; 127(22): 224105, 2007 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-18081388