J. Kaneti

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Biological activity of quinazoline analogues and molecular modeling of their interactions with G-quadruplexes.

S. Bakalova, I. Angelov, I. Philipova, 2020, Biochimica et biophysica acta. General subjects.

Quantum mechanical conformational analysis of heterocyclic analogues of norephedrine.

J. Kaneti, D. Mihailova, K. Faitondzieva, 1980, Chemico-biological interactions.

Application of the model‐free approach to low molecular weight systems with hindered internal rotation: cinnamoylmesitylene

K. Danov, S. Bakalova, P. Denkova, 2003 .

Synthetic Potentials of Heptamethine Merocyanine Dyes Containing an Active Chlorine Atom: Reactivity towards Nucleophiles

S. Bakalova, J. Kaneti, T. Gospodova, 2009 .

The Experimentally Elusive Oxidant of Cytochrome P 450 : A Theoretical a Trapping o Defining More Closely the a Real o Species

S. Shaik, S. P. Visser, Shimrit Cohen, 2001 .

Fluorinated alcohols enable olefin epoxidation by H2O2: template catalysis.

R. Neumann, S. Shaik, S. D. de Visser, 2003, The Journal of organic chemistry.

Infrared spectra and structure of carbanions: XVIII. A semiempirical study of carbanions of cyanoacetic acid derivatives1

I. Binev, J. Kaneti, A. Nazir, 1980 .

Infrared spectra and structure of carbanions—XIII: A study of the carbanions generated from acetonitrile, acetonitrile-d3 and acetonitrile-15n

I. Binev, J. Kaneti, I. Juchnovski, 1978 .

Insights in the photophysics of 2-[2’-hydroxyphenyl]-quinazolin-4-one isomers by DFT modeling in the ground S0 and excited S1 states

S. Bakalova, I. Angelov, J. Kaneti, 2018 .

Electronic substituent effects and carbonyl stretching frequencies of 2-arylmethylene-1,3-indandiones

J. Kaneti, I. Yuchnovski, 1970 .

An ab initio study of the mechanism of the Atherton-Todd reaction between dimethyl phosphonate and chloro- and fluoro-substituted methanes

D. Roundhill, K. Troev, J. Kaneti, 1993 .

Small Heterocyclic Ligands as Anticancer Agents: QSAR with a Model G-Quadruplex

N. Krasteva, S. Bakalova, V. Kurteva, 2022, Molecules.

Theoretical study of ketenimine: Geometry, electronic properties, force constants and barriers to inversion and rotation

M. Nguyen, J. Kaneti, 1982 .

The preference of 1-methylallyl polar organometallics and carbanions for cis rather than for trans geometries

J. Chandrasekhar, P. Schleyer, J. Kaneti, 1992 .

A molecular orbital study of the reaction catalysed by the enzyme adenosine kinase and its active site.

J. Kaneti, 1973, Journal of theoretical biology.

Convenient synthesis of some 2-substituted 4(3H)-quinazolinone derivatives

G. Dobrikov, I. Philipova, J. Kaneti, 2006 .

A study of some orotic acid derivatives and analogues by Hückel's method of molecular orbitals. I. A theoretical study of the active site of orotidine-5'-phosphate pyrophosphorylase.

E. Golovinsky, J. Kaneti, D. Genchev, 1970, Journal of theoretical biology.

REGIOSELECTIVITY OF THE ADDITION OF α-METALLATED N,N-DIMETHYL SULFONAMIDES TO α,β-UNSATURATED CARBONYL COMPOUNDS

M. Mladenova, J. Kaneti, Mariana Biserkova, 1995 .

Convenient Synthesis of Some 2-Substituted 4(3H)-Quinazolinone Derivatives.

G. Dobrikov, I. Philipova, J. Kaneti, 2007 .

Electronic absorption and emission spectra and computational studies of some 2-aryl, 2-styryl, and 2-(4'-aryl)butadienyl quinazolin-4-ones

Iliana I. Timcheva, G. Dobrikov, A. G. Santos, 2004 .

The structures of lithium and magnesium derivatives of acetic acid ‘dianions’

A. Kos, P. Schleyer, J. Kaneti, 1985 .

Triaziridines. Part V. A semiempirical MNDO study of nitrogen inversion and amide rotation in Formyltriaziridines

J. Kaneti, A. Dreiding, L. Hoesch, 1986 .

Thorpe-Ingold effects in cyclizations to five-membered and six-membered rings containing planar segments. The rearrangement of N(1)-alkyl-substituted dihydroorotic acids to hydantoinacetic acids in base.

A. J. Kirby, I. Pojarlieff, Asen H. Koedjikov, 2004, Organic & biomolecular chemistry.

The Ring Closure of Ethylene Phosphites is a New P(III)-Insertion Reaction. A Computational Study

M. Nguyen, S. Bakalova, J. Kaneti, 2003 .

Solvent induced shifts of electronic spectra IV. Computational study on PRODAN fluorescence and implications to the excited state structure.

S. Bakalova, J. Kaneti, 2009, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

The structure of phenol-ammonia clusters before and after proton transfer. A theoretical investigation

W. Siebrand, Z. Smedarchina, M. Zgierski, 1997 .

Structures and energies of the lithium, sodium, and magnesium derivatives of the anions CH2CN− and CH2NC−. Solvation and aggregation of the lithium species

A. Kos, P. Schleyer, T. Clark, 1986 .

On the Mechanism of the α‐Alkynone Cyclization: A Theoretical Study

J. Kaneti, A. Dreiding, M. Karpf, 1982 .

Quantitative relationships between the electronic structure and biological activity of some analogues of orotic acid.

E. Golovinsky, J. Kaneti, 1971, Chemico-biological interactions.

Conformational analysis of cytokinins and analogs.

J. Kaneti, E. Karanov, 1983, Chemico-biological interactions.

Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions

Paul von Ragué Schleyer, John A. Pople, J. Pople, 1988 .

Electronic structure of the rotational isomers of furfural

J. Kaneti, I. Juchnovski, 1971 .

H-TETRAOXASPIROPHOSPHORANES AS POSSIBLE INTERMEDIATES IN THE PHOSPHONYLATION BY PHOSPHOROUS ACID/OXIRANES

N. Vassilev, S. Tzokov, J. Kaneti, 2000 .

Change of the Hydrolytic Mechanism of 2‐Hydroxy H‐Phosphonodiesters in Aprotic Organic Media. cis‐1,2‐Diol Monoanions as Leaving Groups.

N. Vassilev, S. Tzokov, D. Petkov, 1999 .

The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical “Trapping” Defining More Closely the “Real” Species

Sason Shaik, Shimrit Cohen, S. Shaik, 2001, Chembiochem : a European journal of chemical biology.

Computational probes into the conceptual basis of silver ion chromatography: I. Silver(I) ion complexes of unsaturated fatty acids and esters

William W. Christie, Han Zuilhof, H. Zuilhof, 2002 .

A MNDO study of olefin epoxidation by peroxyacids: Hammond effects on the computed transition structures

J. Kaneti, 1986 .

Kinetic studies and molecular modelling attribute a crucial role in the specificity and stereoselectivity of penicillin acylase to the pair ArgA145-ArgB263.

I. Ivanov, M. Guncheva, N. Stambolieva, 2004, European journal of biochemistry.

Triaziridines. Part III. Triaziridine, Azimine and Triazene: A SCF Study of the Energy and Structure of N3H3-Isomers

M. Nguyen, J. Kaneti, A. Dreiding, 1984 .

Design and photophysical properties of a new molecule with a N-B-N linked chromophore

F. Mendicuti, S. Bakalova, O. Castaño, 2009 .

Semi-empirical AM1 calculation of the solvent effect on the fluorescence spectra of some dihydroquinolinones.

S. Bakalova, J. Kaneti, 2000, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical Assessment of the Ligand/Metal/Quadruplex Recognition in the Non-Canonical Nucleic Acids Structures

N. Kircheva, S. Bakalova, S. Angelova, 2023, Molecules.

Computational Probes into the Basis of Silver Ion Chromatography. II. Silver(I)−Olefin Complexes

E. Sudhölter, R. Boom, L. D. Smet, 2002 .

Synthesis, electronic spectra and conformational properties of some N-substituted aza-crown ethers

S. Bakalova, M. Mitewa, J. Kaneti, 2003 .