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Stimuli‐responsive properties of aminophenylboronic acid‐carrying thermosensitive copolymers
Thermosensitive copolymers of N-isopropylacrylamide (NIPA) and N-acryloxysuccinimide (NASI) were obtained by solution polymerization using azobisisobutyronitrile as the initiator in aExpand
AM1* parameters for copper and zinc
  • H. Kayi, T. Clark
  • Chemistry, Medicine
  • Journal of molecular modeling
  • 15 June 2007
TLDR
The extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Cu and Zn, and parameters are now available for H, C, N, O and F. Expand
AM1* parameters for bromine and iodine
  • H. Kayi, T. Clark
  • Chemistry, Medicine
  • Journal of molecular modeling
  • 1 March 2009
TLDR
The extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements Br and I, and performs as well as other MNDO-like methods that use d-orbitals in the basis, and better than those that rely on an sp-basis. Expand
A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid--from water clusters to interstellar ices.
TLDR
The findings indicate that methylcarbamic acid is the more stable product from methylamine and carbon dioxide reactions in a water ice, and suggests that methyl carbamic acid likely plays a role in the intermediate steps if glycine is formed in the interstellar medium. Expand
AM1* parameters for vanadium and chromium
  • H. Kayi, T. Clark
  • Materials Science, Medicine
  • Journal of molecular modeling
  • 26 March 2009
TLDR
The extension of the AM1 semiempirical molecular orbital technique, AM1*, has been parameterized for the elements V and Cr and compared with available NDDO Hamiltonians. Expand
Ni(II), Cu(II), and Zn(II) complexes of tetradentate schiff base containing two thiadiazoles units: Structural, spectroscopic, magnetic properties, and molecular modeling studies
Four new mononuclear metal complexes with a mononucleating Schiff base ligand containing two thiadiazoles units have been synthesized. The ligand and metal complexes were characterized by elementalExpand
AM1* parameters for cobalt and nickel
  • H. Kayi, T. Clark
  • Materials Science, Medicine
  • Journal of molecular modeling
  • 2010
TLDR
AM1* parameters are now available for H, C, N, O and F (which use the original AM1 parameters), Al, Si, P, S, Cl, Ti, V, Cr, Co, Ni, Cu, Zn, Br, Zr, Mo and I. Expand
Deviations from Born-Oppenheimer theory in structural chemistry: Jahn-Teller, pseudo Jahn-Teller, and hidden pseudo Jahn-Teller effects in C3H3 and C3H3(-).
TLDR
The efficiency of the vibronic coupling approach is demonstrated in rationalizing the origin of complicated structural features of molecular systems as due to a combination of nonadiabatic JT effects. Expand
Prediction of lower critical solution temperature of N-isopropylacrylamide–acrylic acid copolymer by an artificial neural network model
TLDR
An artificial neural network model that is able to predict the lower cretical solution temperature of N-isopropylacrylamide–acrylic acid as a function of chain-transfer agent/initiator mole ratio, acrylic acid content of copolymer, concentration, pH and ionic strength of aqueousCopolymer solution is investigated. Expand
A computational study on the structures of methylamine-carbon dioxide-water clusters: evidence for the barrier free formation of the methylcarbamic acid zwitterion (CH3NH2+COO-) in interstellar water
TLDR
It is discussed how the methylcarbamic acid zwitterion CH(3)NH(2)(+)CO( 2)(-) might be experimentally and astronomically identified by its asymmetric CO(2) stretching mode using infrared spectroscopy. Expand
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