AAAAAA

   
Results: 1-14 |
Results: 14
C-H bond-shortening upon hydrogen bond formation: Influence of an electricfield
Authors: Masunov, A Dannenberg, JJ Contreras, RH
Citation: A. Masunov et al., C-H bond-shortening upon hydrogen bond formation: Influence of an electricfield, J PHYS CH A, 105(19), 2001, pp. 4737-4740
Effect of basis set superposition error (BSSE) upon ab initio calculationsof organic transition states
Authors: Kobko, N Dannenberg, JJ
Citation: N. Kobko et Jj. Dannenberg, Effect of basis set superposition error (BSSE) upon ab initio calculationsof organic transition states, J PHYS CH A, 105(10), 2001, pp. 1944-1950
Phenyl-bridging in the 2-phenylethyl radical. A molecular orbital study
Authors: Asensio, A Dannenberg, JJ
Citation: A. Asensio et Jj. Dannenberg, Phenyl-bridging in the 2-phenylethyl radical. A molecular orbital study, J ORG CHEM, 66(18), 2001, pp. 5996-5999
Cooperativity in amide hydrogen bonding chains: Implications for protein-folding models
Authors: Kobko, N Paraskevas, L del Rio, E Dannenberg, JJ
Citation: N. Kobko et al., Cooperativity in amide hydrogen bonding chains: Implications for protein-folding models, J AM CHEM S, 123(18), 2001, pp. 4348-4349
Theoretical study of urea and thiourea. 2. Chains and ribbons
Authors: Masunov, A Dannenberg, JJ
Citation: A. Masunov et Jj. Dannenberg, Theoretical study of urea and thiourea. 2. Chains and ribbons, J PHYS CH B, 104(4), 2000, pp. 806-810
How do strong hydrogen bonds affect the acidities of carbon acids? An ab initio molecular orbital study
Authors: Dannenberg, JJ Paraskevas, LR Sharma, V
Citation: Jj. Dannenberg et al., How do strong hydrogen bonds affect the acidities of carbon acids? An ab initio molecular orbital study, J PHYS CH A, 104(28), 2000, pp. 6617-6621
C-H center dot center dot center dot O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?
Authors: Salvador, P Simon, S Duran, M Dannenberg, JJ
Citation: P. Salvador et al., C-H center dot center dot center dot O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?, J CHEM PHYS, 113(14), 2000, pp. 5666-5674
Hydrogen-bond acid/base catalysis: A density functional theory study of protonated guanine-(substituted) cytosine base pairs as models for nucleophilic attack on mitomycin in DNA
Authors: Dannenberg, JJ Tomasz, M
Citation: Jj. Dannenberg et M. Tomasz, Hydrogen-bond acid/base catalysis: A density functional theory study of protonated guanine-(substituted) cytosine base pairs as models for nucleophilic attack on mitomycin in DNA, J AM CHEM S, 122(9), 2000, pp. 2062-2068
Molecular orbital study of crystalline p-benzoquinone
Authors: Cardenas-Jiron, GI Masunov, A Dannenberg, JJ
Citation: Gi. Cardenas-jiron et al., Molecular orbital study of crystalline p-benzoquinone, J PHYS CH A, 103(35), 1999, pp. 7042-7046
Are hydrogen bonds covalent or electrostatic? A molecular orbital comparison of molecules in electric fields and H-bonding environments
Authors: Dannenberg, JJ Haskamp, L Masunov, A
Citation: Jj. Dannenberg et al., Are hydrogen bonds covalent or electrostatic? A molecular orbital comparison of molecules in electric fields and H-bonding environments, J PHYS CH A, 103(35), 1999, pp. 7083-7086
Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset, and density functional theory levels
Authors: Simon, S Duran, M Dannenberg, JJ
Citation: S. Simon et al., Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Moller-Plesset, and density functional theory levels, J PHYS CH A, 103(11), 1999, pp. 1640-1643
Theoretical study of urea. I. Monomers and dimers
Authors: Masunov, A Dannenberg, JJ
Citation: A. Masunov et Jj. Dannenberg, Theoretical study of urea. I. Monomers and dimers, J PHYS CH A, 103(1), 1999, pp. 178-184
Intramolecular aromatic 1,5-hydrogen transfer in free radical systems
Authors: Sordo, TL Dannenberg, JJ
Citation: Tl. Sordo et Jj. Dannenberg, Intramolecular aromatic 1,5-hydrogen transfer in free radical systems, J ORG CHEM, 64(6), 1999, pp. 1922-1924
Using perturbation and frontier molecular orbital theory to predict diastereofacial selectivity
Authors: Dannenberg, JJ
Citation: Jj. Dannenberg, Using perturbation and frontier molecular orbital theory to predict diastereofacial selectivity, CHEM REV, 99(5), 1999, pp. 1225-1241
Risultati: 1-14 |