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Density functional Gaussian-type orbital approach in theoretical study of S<sub>2</sub>F<sub>2</sub> isomerization.
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- Journal of Computational Chemistry, 1996, v. 17, n. 7, p. 835, doi. 10.1002/(SICI)1096-987X(199605)17:7<835::AID-JCC7>3.0.CO;2-T
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An ab initio study of heterodienophiles addition to 2,3-diaza-1,3-butadiene: An example of endo-lone-pair effect on the reaction energy barrier.
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- Journal of Computational Chemistry, 1996, v. 17, n. 3, p. 298, doi. 10.1002/(SICI)1096-987X(199602)17:3<298::AID-JCC4>3.0.CO;2-Q
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Ab initio study of the low reactivity of thiophene in Diels-Alder reactions with carbon dienophiles.
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- Journal of Physical Organic Chemistry, 1995, v. 8, n. 11, p. 753, doi. 10.1002/poc.610081109
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AB initio calculations of Diels-Alder transition structures for hetero-dienophile additions to cyclopentadiene.
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- Journal of Physical Organic Chemistry, 1994, v. 7, n. 11, p. 641, doi. 10.1002/poc.610071109
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- Article
AB initio study of Diels-Alder reactions of 1,3,4-oxadiazole with ethylene, acrylonitrile, maleonitrile, fumaronitrile and 1,1-dicyanoethylene. Inverse order and ratio of endo/ exo reactivity.
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- Journal of Physical Organic Chemistry, 1994, v. 7, n. 11, p. 634, doi. 10.1002/poc.610071108
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- Article
Exploring anticancer activity of structurally modified benzylphenoxyacetamide (BPA); I: Synthesis strategies and computational analyses of substituted BPA variants with high anti-glioblastoma potential.
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-53207-0
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- Article
Hybrid density functional theory study of hydrogen cluster aromaticity by computing their relative energies and magnetic properties.
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- International Journal of Quantum Chemistry, 1999, v. 73, n. 5, p. 451, doi. 10.1002/(SICI)1097-461X(1999)73:5<451::AID-QUA8>3.0.CO;2-O
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High level of ab initio and density functional theory evaluation of the CO bond dissociation energies in the dimethyl ether anion.
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- International Journal of Quantum Chemistry, 1999, v. 73, n. 3, p. 299, doi. 10.1002/(SICI)1097-461X(1999)73:3<299::AID-QUA4>3.0.CO;2-K
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- Article
High-level ab initio computational study of acetylene radical cation and anion decomposition process.
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- International Journal of Quantum Chemistry, 1999, v. 72, n. 6, p. 571, doi. 10.1002/(SICI)1097-461X(1999)72:6<571::AID-QUA4>3.0.CO;2-V
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- Article
High-level ab initio computational study of doublet and quartet nitrogen reaction with methane.
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- International Journal of Quantum Chemistry, 1999, v. 71, n. 6, p. 481, doi. 10.1002/(SICI)1097-461X(1999)71:6<481::AID-QUA5>3.0.CO;2-X
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Complete basis set and Gaussian-2 ab initio computational studies of planar Hückel and Möbius aromatic hydrogen clusters.
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- International Journal of Quantum Chemistry, 1998, v. 69, n. 5, p. 679, doi. 10.1002/(SICI)1097-461X(1998)69:5<679::AID-QUA6>3.0.CO;2-S
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Complete basis set ab initio and hybrid density functional theory exploration of the potential energy surface in the reaction between an amino radical and nitrogen oxide.
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- International Journal of Quantum Chemistry, 1998, v. 66, n. 6, p. 409, doi. 10.1002/(SICI)1097-461X(1998)66:6<409::AID-QUA2>3.0.CO;2-Z
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- Article
An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods.
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- International Journal of Quantum Chemistry, 1997, v. 65, n. 1, p. 75, doi. 10.1002/(SICI)1097-461X(1997)65:1<75::AID-QUA8>3.0.CO;2-Y
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Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian-type orbitals.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 263, doi. 10.1002/(SICI)1097-461X(1997)64:2<263::AID-QUA15>3.0.CO;2-A
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Computation of some ionization potentials for second-row elements by ab initio and density functional theory methods.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 2, p. 255, doi. 10.1002/(SICI)1097-461X(1997)64:2<255::AID-QUA14>3.0.CO;2-8
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Density functional theory study of difluorovinylidene isomerization to difluoroacetylene.
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- International Journal of Quantum Chemistry, 1997, v. 62, n. 5, p. 515, doi. 10.1002/(SICI)1097-461X(1997)62:5<515::AID-QUA8>3.0.CO;2-Z
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Electron affinities of metals computed by density functional theory and ab initio methods.
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- International Journal of Quantum Chemistry, 1997, v. 61, n. 1, p. 93, doi. 10.1002/(SICI)1097-461X(1997)61:1<93::AID-QUA11>3.0.CO;2-7
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Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods.
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- International Journal of Quantum Chemistry, 1996, v. 59, n. 6, p. 495, doi. 10.1002/(SICI)1097-461X(1996)59:6<495::AID-QUA7>3.0.CO;2-T
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The computation of the potential energy surface for H.
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- International Journal of Quantum Chemistry, 1996, v. 62, n. 6, p. 639, doi. 10.1002/(SICI)1097-461X(1997)62:6<639::AID-QUA6>3.0.CO;2-X
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- Article
Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods.
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- International Journal of Quantum Chemistry, 1996, v. 59, n. 6, p. 495, doi. 10.1002/(SICI)1097-461X(1996)59:6<495::AID-QUA7>3.0.CO;2-T
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Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods.
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- International Journal of Quantum Chemistry, 1996, v. 62, n. 3, p. 291, doi. 10.1002/(SICI)1097-461X(1997)62:3<291::AID-QUA7>3.0.CO;2-R
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A study of nitrogen oxides by using density functional theory and their comparison with ab initio and experimental data.
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- International Journal of Quantum Chemistry, 1996, v. 58, n. 1, p. 41, doi. 10.1002/(SICI)1097-461X(1996)58:1<41::AID-QUA5>3.0.CO;2-Y
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Density functional calculations of difluorodiazete structures with Gaussian-orbital-type approach.
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- International Journal of Quantum Chemistry, 1996, v. 57, n. 2, p. 213, doi. 10.1002/(SICI)1097-461X(1996)57:2<213::AID-QUA7>3.0.CO;2-0
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Theoretical investigation of the conrotatory ring opening of cyclobutene and 1, 2-dihydro-1, 2-diazacyclobutadienes with ab initio and density functional Gaussian-type-orbital approach.
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- International Journal of Quantum Chemistry, 1995, v. 56, n. 2, p. 115, doi. 10.1002/qua.560560206
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Theoretical investigation of cis- and trans-nitric oxide dimers with ab initio and density functional Gaussian-type orbital approach.
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- International Journal of Quantum Chemistry, 1995, v. 54, n. 3, p. 161, doi. 10.1002/qua.560540304
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Simple, efficient, high yield syntheses of substituted and unsubstituted 5-benzoylbarbituric acids, and their corresponding schiff base phenylhydrazones.
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- Journal of Heterocyclic Chemistry, 2004, v. 41, n. 2, p. 233, doi. 10.1002/jhet.5570410214
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Transition metal free reductive dimerization of nitrogen containing barbituric acid benzylidenes.
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- Journal of Heterocyclic Chemistry, 2003, v. 40, n. 4, p. 701, doi. 10.1002/jhet.5570400423
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Preparation of 5,5′-pyrilidene and 5,5′-quinolidene bis-barbituric acid derivatives.
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- Journal of Heterocyclic Chemistry, 2003, v. 40, n. 3, p. 465, doi. 10.1002/jhet.5570400310
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Preparation of unsubstituted dipyridine-dibarbituric acid ylide through dimerization of pyridin-2-ylmethylenepyrimidinetrione as a reactive intermediate.
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- Journal of Heterocyclic Chemistry, 2003, v. 40, n. 1, p. 167, doi. 10.1002/jhet.5570400124
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A simple method for knoevenagel condensation of α,β-conjugated and aromatic aldehydes with barbituric acid.
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- Journal of Heterocyclic Chemistry, 2001, v. 38, n. 3, p. 655, doi. 10.1002/jhet.5570380318
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Computational investigation of the suitability of heterocyclic aromatic compounds with two heteroatoms in the 1 and 3 ring positions as dienes for the diels alder reaction.
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- Journal of Heterocyclic Chemistry, 1998, v. 35, n. 6, p. 1467, doi. 10.1002/jhet.5570350642
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Computational study of ethylene, acetylene, and cyclopropene addition to heterocycles with two heteroatoms in the 1,2 position.
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- Journal of Heterocyclic Chemistry, 1998, v. 35, n. 4, p. 811, doi. 10.1002/jhet.5570350406
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Preparation of tetrazoles from organic nitriles and sodium azide in micellar media.
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- Journal of Heterocyclic Chemistry, 1998, v. 35, n. 2, p. 405, doi. 10.1002/jhet.5570350224
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- Article
Investigation of azoxides and olefins [3 + 2] cycloaddition to 1,2,3-oxadiazolidines by a combination of density functional theory and semiempirical methods.
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- Journal of Heterocyclic Chemistry, 1997, v. 34, n. 5, p. 1383, doi. 10.1002/jhet.5570340501
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Average deviation from ideal bond order as a measure for aromaticity. AMI commuted aromatic properties of five-membered C<sub>4</sub>H<sub>4</sub>X ring systems.
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- Journal of Heterocyclic Chemistry, 1997, v. 34, n. 5, p. 1387, doi. 10.1002/jhet.5570340502
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AM1 computational study of cycloaddition reaction of vinyl sulfene generated from thiete 1,1-dioxide.
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- Journal of Heterocyclic Chemistry, 1997, v. 34, n. 1, p. 77, doi. 10.1002/jhet.5570340113
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An AM1 and DFT-AM1 computational study of methyl phenylpropiolate addition to 1-phenyl-3,4-dimethylphosphole.
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- Journal of Heterocyclic Chemistry, 1996, v. 33, n. 4, p. 1389, doi. 10.1002/jhet.5570330462
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The estimation of the aromaticity of five-membered and benzo fused five-membered rings by the hybrid DFT computed magnetic properties.
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- Journal of Heterocyclic Chemistry, 1996, v. 33, n. 4, p. 1079, doi. 10.1002/jhet.5570330414
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Theoretical study of thieno[3,4- d]thiepin and furo[3,4- d]thiepin as dienes in the diels-alder reaction.
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- Journal of Heterocyclic Chemistry, 1995, v. 32, n. 5, p. 1499, doi. 10.1002/jhet.5570320515
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Comparison of the reactivity of thiophene, thiophene 1-oxide, and thiophene 1,1-dioxide as diene for diels-alder reactions. An ami semiempirical study.
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- Journal of Heterocyclic Chemistry, 1995, v. 32, n. 5, p. 1445, doi. 10.1002/jhet.5570320506
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AM1 semiempirical searching for suitable thiophene derivatives that will enable thiophenes to act as a diene in the diels-alder reactions.
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- Journal of Heterocyclic Chemistry, 1995, v. 32, n. 2, p. 483, doi. 10.1002/jhet.5570320217
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The utility of the PM3 method for predicting the reactivities of cyanoethenes in diels-alder reactions with pyrrole.
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- Journal of Heterocyclic Chemistry, 1994, v. 31, n. 6, p. 1429, doi. 10.1002/jhet.5570310623
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Computational modeling and synthesis of pyridine variants of benzoyl-phenoxy-acetamide with high glioblastoma cytotoxicity and brain tumor penetration.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39236-w
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Anti-glioblastoma effects of phenolic variants of benzoylphenoxyacetamide (BPA) with high potential for blood brain barrier penetration.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-07247-8
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- Article
Carbonate and carbamate derivatives of 4-demethylpenclomedine as novel anticancer agents.
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- Cancer Chemotherapy & Pharmacology, 2009, v. 64, n. 4, p. 829, doi. 10.1007/s00280-009-0933-9
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Comparative preclinical toxicology and pharmacology of isophosphoramide mustard, the active metabolite of ifosfamide.
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- Cancer Chemotherapy & Pharmacology, 2005, v. 55, n. 2, p. 143, doi. 10.1007/s00280-004-0894-y
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- Article