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Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)<sub>2</sub> and (HF)<sub>2</sub> additions to ethylene.
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- Journal of Computational Chemistry, 1987, v. 8, n. 4, p. 481, doi. 10.1002/jcc.540080428
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Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2060-8
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Molecular mechanism of chorismate mutase activity of promiscuos MbtI.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 601, doi. 10.1007/s00214-010-0773-z
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Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 3, p. 589, doi. 10.1007/s00214-007-0342-2
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Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 327, doi. 10.1007/s00214-004-0592-1
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Analysis of solvent effect on S<sub>N</sub>2 reactions by different theoretical models.
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- Journal of Physical Organic Chemistry, 1989, v. 2, n. 8, p. 611, doi. 10.1002/poc.610020804
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Syndecans and Pancreatic Ductal Adenocarcinoma.
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- Biomolecules (2218-273X), 2021, v. 11, n. 3, p. 349, doi. 10.3390/biom11030349
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Dihydrogen Formation in a Trihydride Metallocene and Its Elimination, Both Assisted by Lewis Acids: The [Cp<sub>2</sub>NbH<sub>3</sub>]+BH<sub>3</sub> System.
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- Angewandte Chemie International Edition, 1997, v. 36, n. 3, p. 265, doi. 10.1002/anie.199702651
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"Is Undercapitalization a Back Door to Avoid Paying Up, Under the Shield of Limited Liability, an Obligation?".
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- Revista de Derecho Puertorriqueño, 2006, v. 46, n. 1, p. 19
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Theoretical study of ScCO.
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- International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 523, doi. 10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7
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Vibrational Stark effect and vibrational static electric properties of N<sub>2</sub>O.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 1, p. 9, doi. 10.1002/qua.560520103
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Valence-bond calculations on ZNO and HGO using integrals computed through the semiempirical.
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- International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 887, doi. 10.1002/qua.560440516
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Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules.
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- International Journal of Quantum Chemistry, 1991, v. 40, n. 4, p. 511, doi. 10.1002/qua.560400407
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Theoretical Study of Catalytic Efficiency of a Diels-Alderase Catalytic Antibody: An Indirect Effect Produced During the Maturation Process.
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- Chemistry - A European Journal, 2008, v. 14, n. 2, p. 596, doi. 10.1002/chem.200700290
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Preorganization and Reorganization as Related Factors in Enzyme Catalysis: The Chorismate Mutase Case.
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- Chemistry - A European Journal, 2003, v. 9, n. 4, p. 984, doi. 10.1002/chem.200390121
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Gas Phase Intramolecular Proton Transfer in Cationized Glycine and Chlorine Substituted Derivatives (M-Gly, M=Na<sup>+</sup>, Mg<sup>2+</sup>, Cu<sup>+</sup>, Ni<sup>+</sup>, and Cu<sup>2+</sup>): Existence of Zwitterionic Structures?
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- Chemistry - A European Journal, 2000, v. 6, n. 23, p. 4393, doi. 10.1002/1521-3765(20001201)6:23<4393::AID-CHEM4393>3.0.CO;2-H
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Towards a Rational Design of Antibody Catalysts through Computational Chemistry.
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- Angewandte Chemie, 2005, v. 117, n. 6, p. 926, doi. 10.1002/ange.200461325
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Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides.
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- Chemistry - A European Journal, 1999, v. 5, n. 4, p. 1166, doi. 10.1002/(SICI)1521-3765(19990401)5:4<1166::AID-CHEM1166>3.0.CO;2-4
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Dynamic Behavior in Solution of the Trans-Hydridodihydrogen Complex [OsHCl( n<sup>2</sup>-H<sub>2</sub>)(CO)(P iPr<sub>3</sub>)<sub>2</sub>]: Ab Initio and NMR Studies.
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- Chemistry - A European Journal, 1996, v. 2, n. 7, p. 815, doi. 10.1002/chem.19960020714
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Towards a Rational Design of Antibody Catalysts through Computational ChemistryThis research was supported by DGI project BQU2003-04168-C03, BANCAIXA project P1A99-03, and Generalitat Valenciana projects GV04B-21 and GV04B-131. We acknowledge the Servei d'Informàtica of the Universitat Jaume I for providing us with computer capabilities. We thank Professor Ian H. Williams for valuable discussions.
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- Angewandte Chemie International Edition, 2005, v. 44, n. 6, p. 904, doi. 10.1002/anie.200461325
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Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations.
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- Journal of Computational Chemistry, 2009, v. 30, n. 12, p. 1771, doi. 10.1002/jcc.21178
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Effective way of modeling chemical catalysis: Empirical valence bond picture of role of solvent and catalyst in alkylation reactions.
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- Journal of Computational Chemistry, 2000, v. 21, n. 8, p. 607, doi. 10.1002/(SICI)1096-987X(200006)21:8<607::AID-JCC3>3.0.CO;2-R
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Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution.
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- Journal of Computational Chemistry, 1996, v. 17, n. 2, p. 148, doi. 10.1002/(SICI)1096-987X(19960130)17:2<148::AID-JCC2>3.0.CO;2-W
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Analysis of the gas-phase addition of water to formaldehyde: A semiempirical and ab initio study of bifunctional catalysis by H<sub>2</sub>O.
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- Journal of Computational Chemistry, 1992, v. 13, n. 9, p. 1037, doi. 10.1002/jcc.540130902
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Monte Carlo simulation of the diabatic free energy curves for a dissociative electron transfer reaction in a polar solvent.
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- Journal of Computational Chemistry, 1992, v. 13, n. 9, p. 1057, doi. 10.1002/jcc.540130904
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Vibrational Stark effect: Theoretical determination through the semiempirical AM1 method.
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- Journal of Computational Chemistry, 1992, v. 13, n. 7, p. 821, doi. 10.1002/jcc.540130705
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A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe<sup>+</sup> and Fe<sup>2+</sup> in water.
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- Journal of Computational Chemistry, 1991, v. 12, n. 10, p. 1165, doi. 10.1002/jcc.540121002
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Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes.
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- Journal of Computational Chemistry, 1990, v. 11, n. 2, p. 170, doi. 10.1002/jcc.540110203
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Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution.
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- Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1948, doi. 10.1002/jcc.23030
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