Detalhe da pesquisa
1.
Testing inhomogeneous solvation theory in structure-based ligand discovery.
Proc Natl Acad Sci U S A
; 114(33): E6839-E6846, 2017 08 15.
Artigo
Inglês
| MEDLINE | ID: mdl-28760952
2.
An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit.
J Chem Phys
; 135(14): 144117, 2011 Oct 14.
Artigo
Inglês
| MEDLINE | ID: mdl-22010708
3.
Local explicitly correlated coupled-cluster methods: efficient removal of the basis set incompleteness and domain errors.
J Chem Phys
; 130(24): 241101, 2009 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-19566135
4.
Simplified CCSD(T)-F12 methods: theory and benchmarks.
J Chem Phys
; 130(5): 054104, 2009 Feb 07.
Artigo
Inglês
| MEDLINE | ID: mdl-19206955
5.
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules.
J Chem Phys
; 130(5): 054106, 2009 Feb 07.
Artigo
Inglês
| MEDLINE | ID: mdl-19206957
6.
Structural Basis of Substrate Recognition and Covalent Inhibition of Cdu1 from Chlamydia trachomatis.
ChemMedChem
; 13(19): 2014-2023, 2018 10 08.
Artigo
Inglês
| MEDLINE | ID: mdl-30028574
7.
Chirality-induced switch in hydrogen-bond topology: tetrameric methyl lactate clusters in the gas phase.
Angew Chem Int Ed Engl
; 45(21): 3440-5, 2006 May 19.
Artigo
Inglês
| MEDLINE | ID: mdl-16671143
8.
Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.
J Chem Phys
; 128(8): 084102, 2008 Feb 28.
Artigo
Inglês
| MEDLINE | ID: mdl-18315028
9.
A simple and efficient CCSD(T)-F12 approximation.
J Chem Phys
; 127(22): 221106, 2007 Dec 14.
Artigo
Inglês
| MEDLINE | ID: mdl-18081383
10.
General orbital invariant MP2-F12 theory.
J Chem Phys
; 126(16): 164102, 2007 Apr 28.
Artigo
Inglês
| MEDLINE | ID: mdl-17477584
11.
Size-selected methyl lactate clusters: fragmentation and spectroscopic fingerprints of chiral recognition.
Phys Chem Chem Phys
; 8(10): 1148-58, 2006 Mar 14.
Artigo
Inglês
| MEDLINE | ID: mdl-16633595
12.
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor.
J Chem Phys
; 124(9): 94103, 2006 Mar 07.
Artigo
Inglês
| MEDLINE | ID: mdl-16526841