Detalhe da pesquisa
1.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
J Chem Inf Model
; 60(12): 5832-5852, 2020 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33326239
2.
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.
J Chem Phys
; 152(12): 124101, 2020 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32241125
3.
Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)].
J Chem Phys
; 157(3): 039901, 2022 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35868926
4.
Theoretical Investigation of Molecular and Electronic Structures of Buckminsterfullerene-Silicon Quantum Dot Systems.
J Phys Chem A
; 120(49): 9767-9775, 2016 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27973813
5.
Insights into carbon nanotube and graphene formation mechanisms from molecular simulations: a review.
Rep Prog Phys
; 78(3): 036501, 2015 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-25746411
6.
Relative isomer abundance of fullerenes and carbon nanotubes correlates with kinetic stability.
Phys Rev Lett
; 107(17): 175506, 2011 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22107538
7.
[Sumbawanga eye camp follow-up study 2019]. / Sumbawanga Augencamp follow-up Studie 2019.
Ophthalmologe
; 117(7): 671-676, 2020 Jul.
Artigo
em Alemão
| MEDLINE | ID: mdl-31628505
8.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
ChemRxiv
; 2020 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-33200117
9.
Indirect Intersystem Crossing (S1 â T3/T2 â T1) Promoted by the Jahn-Teller Effect in Cycloparaphenylenes.
J Chem Theory Comput
; 13(10): 4944-4949, 2017 Oct 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28892382
10.
Quantum chemical prediction of reaction pathways and rate constants for dissociative adsorption of CO(x) and NO(x) on the graphite (0001) surface.
J Phys Chem B
; 110(42): 21135-44, 2006 Oct 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-17048937
11.
Mechanisms of the reactions of W AND W+ with H2O: computational studies.
J Phys Chem A
; 110(13): 4495-501, 2006 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-16571055
12.
[Topical anesthesia as routine procedure in cataract surgery -- evaluation of pain and complications in 1010 cases]. / Topische Anästhesie als Routineverfahren bei der Kataraktchirurgie -- Schmerzbewertung und Komplikationen bei einem grösseren Patientenkollektiv.
Klin Monbl Augenheilkd
; 222(1): 36-40, 2005 Jan.
Artigo
em Alemão
| MEDLINE | ID: mdl-15678398
13.
Water clusters on graphite: methodology for quantum chemical a priori prediction of reaction rate constants.
J Phys Chem A
; 109(42): 9563-72, 2005 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-16866408
14.
Prediction of the post-comatose motor function by motor evoked potentials obtained in the acute phase of traumatic and non-traumatic coma.
Acta Neurochir (Wien)
; 141(8): 841-8, 1999.
Artigo
em Inglês
| MEDLINE | ID: mdl-10536720