Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Joaquim Delphino Da Motta Neto"'
Publikováno v:
International Journal of Quantum Chemistry. 111:1453-1457
Low-lying states of iron mononitride are studied using ab initio multireference singles and doubles configuration interaction (MR-SDCI) calculations. For each one of the 2Δ, 4Π, 6Σ+, 2Π, 4Δ, 6Π, and 6Δ states the reference wavefunction has bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d87d9b318e950dd735a251ecea40cfb7
https://doi.org/10.1002/qua.22685
https://doi.org/10.1002/qua.22685
Publikováno v:
International Journal of Quantum Chemistry. 85:529-538
We report results of semiempirical intermediate neglect of differential overlap (INDO/S) calculations on the spectroscopy of 4′-hydroxy-1-methylstilbazolium betaine (HMSBB). Solvent effects were included using both the continuum and supermolecule a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bfc96b4ce1ecb4118b80eb3ff2e168b9
https://doi.org/10.1002/qua.10013
https://doi.org/10.1002/qua.10013
Publikováno v:
International Journal of Quantum Chemistry. 80:1055-1061
We report semiempirical INDO/S calculations of the nonlinear optical (NLO) properties of the [Co2{μ-η2-(C6H5)CC(C6H4NO2)}(CO)6] complex, as part of a project to evaluate the prospective use of this system as an NLO device. The geometry was obtained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e738a63650cfa543988ca34cd1094004
https://doi.org/10.1002/1097-461x(2000)80:4/5<1055::aid-qua54>3.0.co
https://doi.org/10.1002/1097-461x(2000)80:4/5<1055::aid-qua54>3.0.co
Publikováno v:
International Journal of Quantum Chemistry. 81:187-201
Among the currently available semiempirical methods, there is still no model equally good for both geometries and spectroscopy. We describe our recent attempt to obtain a set of parameters using the semiempirical INDO/1 model Hamiltonian. We have mod
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::740e0d93ae377e06937fb36917c21ab6
https://doi.org/10.1002/1097-461x(2001)81:3<187::aid-qua1>3.0.co
https://doi.org/10.1002/1097-461x(2001)81:3<187::aid-qua1>3.0.co
Publikováno v:
International Journal of Quantum Chemistry. 70:1145-1157
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e954e89be72e25098733be8efed9c15d
https://doi.org/10.1002/(sici)1097-461x(1998)70:6<1145::aid-qua4>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1998)70:6<1145::aid-qua4>3.0.co
Publikováno v:
International Journal of Quantum Chemistry. 61:959-980
The molecular basis of the pharmacological action of tertiary amine local anesthetics (LA) is still unclear. However, there is experimental evidence that the LA penetrates into the axon as a neutral form and acts in the charged form from the intracel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37ba6b5c9ec2338ae8bd4aa206127e36
https://doi.org/10.1002/(sici)1097-461x(1997)61:6<959::aid-qua9>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)61:6<959::aid-qua9>3.0.co
Publikováno v:
International Journal of Quantum Chemistry. 65:1125-1134
In this work, we modeled leupeptin (Ac.Leu.Leu.Arg.CHO), a natural inhibitor of proteases, and the active site of papain, a cysteine protease, using as a template the crystal structure of a leupeptin–papain complex recently obtained by Schroder and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c0bc783cb7dcc33431aecdfdcf92e2e5
https://doi.org/10.1002/(sici)1097-461x(1997)65:6<1125::aid-qua11>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)65:6<1125::aid-qua11>3.0.co
Autor:
Ricardo Bicca de Alencastro, Joaquim Delphino Da Motta Neto, Carlos Rangel Rodrigues, Gabriela Barreiro, Carlos Mauricio R. Sant'Anna, Eliezer J. Barreiro, Antonio C. C. Freitas
Publikováno v:
International Journal of Quantum Chemistry. 60:1835-1843
In this work, we evaluated structural and electronic similarities between a new class of acylhydrazones, recently presented as effective inhibitors of a Plasmodium falciparum cysteine protease, and a series of pyrazole arylacylhydrazones with analges
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2ceb6b8e1bf0e4b3a32301f1bb31b7b
https://doi.org/10.1002/(sici)1097-461x(1996)60:8<1835::aid-qua11>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)60:8<1835::aid-qua11>3.0.co
Autor:
Carlos A. M. Fraga, Ricardo Bicca de Alencastro, Eliezer J. Barreiro, Joaquim Delphino Da Motta Neto, Carlos Mauricio R. Sant'Anna
Publikováno v:
International Journal of Quantum Chemistry. 60:1069-1080
Platelet-activating factor (PAF) is an autacoid derived from cellular membrane phospholipids in response to chemical or physical stimuli. It has been identified as 1-O-alkyl-2-acetyl-sn-glyceryl-3-phosphocholine; the alkyl group is composed of 16 or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::957924215fd175988b4ef25b6c78d481
https://doi.org/10.1002/(sici)1097-461x(1996)60:5<1069::aid-qua14>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1996)60:5<1069::aid-qua14>3.0.co
Publikováno v:
The Journal of Physical Chemistry. 100:15105-15110
It is well-known that carboxylic acids and phenols are stronger acids than the corresponding aliphatic alcohols. The often accepted explanation is that carboxylate and phenoxy anions are stabilized by resonance. However, from a theoretical point of v
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e7d9798506f33ac8b7c8643156107805
https://doi.org/10.1021/jp961120p
https://doi.org/10.1021/jp961120p