BIBLIOGRAFIJA
JOŽE KOLLER
Univerza v Ljubljani
Fakulteta za kemijo in kemijsko tehnologijo
Ljubljana, Slovenija
Knjige, deli knjig in samostojne publikacije:
1.
M. Kertesz, J. Koller, and A. Ažman,
Ab initio techniques for ground state calculations on polymers,
Recent Advances in the Quantum Theory of Polymers, Proceedings, Namur
(1979), Andre, J.M.; Bredas, J.L.; Delhalle, J.; Ladik, J.; Leroy, G.; Moser, C.,
Lecture Notes in Physics, Vol. 113, Springer V., Berlin, 56-79 (1980)
2.
M. Kertesz, J. Koller, and A. Ažman,
Bond length alternation and forbidden energy gap in conjugated periodic
polymers,
Ed. D.W. Dwight, T.J. Fabish, and H.R. Thomas, Photon, Electron, and Ion
Probes of Polymer Structure and Properties,
ACS Symposium Series, No. 162, 105–111, Washington 1981.
3.
J. Koller,
Struktura atomov in molekul – osnove kvantne mehanike, atomi,
Visokošolski učbenik, Državna založba Slovenije, 135 str., Ljubljana 1987.
ponatisi: Ljubljana 1990, 1992.
4.
D. Hadži, D. Kocjan, J. Koller and M. Hodošček,
Differentiation between dopamine and serotonin agonists by statistically
evaluated similarity of molecular electrostatic potentials,
Trends in Medicinal Chemistry '88, pages 417–428, H. van der Goot, G.
Domany, L. Pallos and H. Timmerman (Ed.), Elsevier, Amsterdam, The
Netherlands, 1989.
5.
J. Koller,
Struktura atomov in molekul – molekule, osnove spektroskopije,
Visokošolski učbenik, Državna založba Slovenije, 122 str., Ljubljana 1990.
6.
D. Hadži and J. Koller,
Hydrogen bonding by semiempirical molecular orbital methods,
Theoretical Treatments of Hydrogen Bonding, Ch. 5, 95–118, Ed. D. Hadži,
J. Wiley & Sons, 1997.
7.
J. Koller,
Struktura atomov in molekul – zbirka nalog z rešitvami,
Visokošolski učbenik, Fakulteta za kemijo in kemijsko tehnologijo, 124 str.,
Ljubljana 1998.
ponatis: Ljubljana 2006.
8.
J. Koller,
Struktura atomov in molekul – molekule, osnove spektroskopije,
Visokošolski učbenik, (popravljena in dopolnjena izdaja), Fakulteta za kemijo in
kemijsko tehnologijo, 114 str., Ljubljana 2000.
9.
J. Koller,
Struktura atomov in molekul – osnove kvantne mehanike, atomi,
Visokošolski učbenik, (popravljena in dopolnjena izdaja), Fakulteta za kemijo in
kemijsko tehnologijo, 116 str., Ljubljana 2002.
ponatis: Ljubljana 2006.
2
Znanstveni članki
1.
A. Ažman, B. Borštnik and J. Koller,
A CNDO and INDO calculation of nuclear spin–spin coupling constants in HF,
HF2–and H2F3–,
Theoret. Chim. Acta 13, 262–263 (1969).
2.
J. Koller, B. Borštnik and A. Ažman,
Molecular orbital treatment of HF and HF2– by CNDO and INDO,
Croat. Chem. Acta 41, 175–177 (1969).
3.
A. Ažman, J. Koller and D. Hadži,
A CNDO calculation on ring models of polywater,
Chem. Phys. Lett. 5, 157–158 (1970).
4.
B. Lukman, J. Koller, E. Zakrajšek, M. Žaucer and A. Ažman,
Calculation of collective modes in –electron systems with RPA method,
Croat. Chem. Acta 42, 69–71 (1970).
5.
M. Žaucer, J. Koller and A. Ažman,
Calculation of the proton chemical shifts in strongly hydrogen bonded systems,
Z. Naturforsch. 25A, 1769–1770 (1970).
6.
J. Koller and A. Ažman,
Studies in hydrogen bonded systems: g–factor and infra–red intensity,
Croat. Chem. Acta 42, 583–584 (1970).
7.
B. Lukman, J. Koller, B.Borštnik and A. Ažman,
Calculations on molecular systems with Hartree–Fock–Bogoliubov self–
consistent–field method,
Mol. Phys. 18, 857–859 (1970).
8.
M. Žaucer, J. Koller and A. Ažman,
An approximate calculation of the magnetic shielding constant,
Croat. Chem. Acta 43, 91–92 (1971).
9.
M. Drofenik, J. Koller and A. Ažman,
A semiempirical Wolfsberg–Helmholtz crystal–field approach to crystalline state,
Z. Naturforsch. 6A, 325 (1971).
10.
B. Lukman, J. Koller and A. Ažman,
Separated pair theory via Girardeau's Hamiltonian,
Theoret. Chim. Acta 2, 396–398 (1971).
11.
M. Žaucer, E. Zakrajšek, J. Koller, D. Hadži and A. Ažman,
Deuteron quadrupole coupling constants in crystals with symmetrical hydrogen
3
bonds,
Mol. Phys. 21, 461–463 (1971).
12.
J. Koller and A. Ažman,
Localized orbitals in hydrogen–bonded systems,
Croat. Chem. Acta 44, 283–287 (1972).
13.
M. Žaucer, E. Zakrajšek, J. Koller and A. Ažman,
A calculation of the ESR parameters of the hydrogen bonded complex radical
(H2NO...HF),
Croat. Chem. Acta 44, 289–292 (1972).
14.
J. Koller, S. Kaiser and A. Ažman,
LCAO–MO study of the charge–transfer theory of hydrogen bonding,
J. Mol. Structure 3, 305–306 (1972).
15.
J. Koller, B. Lukman and A. Ažman,
Solution of the molecular Bethe–Goldstone equation,
Z. Naturforsch. 27A, 537 (1972).
16.
J. Koller, B. Lukman and A. Ažman,
Electronic correlation in molecular systems: An effective interaction approach,
Croat. Chem. Acta 44, 389–391 (1972).
17.
J. Koller, S. Kaiser and A. Ažman,
Ab–initio study of hydrogen bonded radical,
Z. Naturforsch. 28A, 800–801 (1973).
18.
J. Koller, D. Hadži and A. Ažman,
Proton barrier in formic acid,
J. Mol. Structure 17,157–158 (1973).
19.
J. Koller, M. Kodrič and A. Ažman,
Ab–initio study of hydrogen bonded systems: (H2NO...H2O)– and H2NO...H2O,
Z. Naturforsch. 28A, 1533–1534 (1973).
20.
J. Koller, S. Kaiser and A. Ažman,
Ab initio calculation on 2–amino–ethyl–acetate (CH3COOCH2NH3)+ ion,
Z. Naturforsch. 28A, 1745 (1973).
4
21.
M. Kodrič, J. Koller, F. Jagodic and A. Ažman,
Non empirical calculation of the copolymerization of ethylene with acrylonitrile,
Die Macromolekulare Chemie 174, 243–245 (1973).
22.
J. Koller, A. Ažman and N. Trinajstić,
Some ab initio calculations on indole, isoindole, benzofuran and isobenzofuran,
Z. Naturforsch. 29A, 624–632 (1974).
23.
J. Koller and A. Ažman,
Non–empirical calculation of quadrupole coupling constants in the hydrogen
bonded system D(OH)2+,
Z. Naturforsch. 29A, 1231–1232 (1974).
24.
J. Koller and A. Ažman,
Localized orbitals in hydrogen bonded systems,
J. Mol. Structure 24, 439–441 (1975).
25.
J. Koller, D. Kocjan, M. Žaucer and A. Ažman,
Localized orbitals, electric field gradients and diamagnetic shieldings in hydrogen
bonded systems,
Chem. Phys. Lett. 32, 550 (1975).
26.
J. Koller, T. Šolmajer, B. Borštnik and A. Ažman,
Correlation energy in hydrogen bonded systems: A semiempirical approach,
J. Mol. Structure 26, 439–441 (1975).
27.
J. Koller and A. Ažman,
Ab initio SCF procedure with localized molecular orbitals of fragments,
Z. Naturforsch. 30A, 1499 (1975).
28.
M. Kertesz, J. Koller and A. Ažman,
Ab initio crystal orbital treatment of hydrogen fluoride (HF) chains,
Chem. Phys. Lett. 36, 576–579 (1975).
29.
M. Kertesz, J. Koller, A. Ažman and S. Suhai,
Ab initio energy band structure of polysulfur nitride, (SN)X,
Physics Lett. 55A, 107–108 (1975).
30.
M. Kertesz, J. Koller and A. Ažman,
Ab initio crystal orbital study on linear chains of H atoms,
Theoret. Chim. Acta 41, 89–91 (1976).
5
31.
J. Koller, A. Ažman and N. Trinajstić,
Ab initio molecular orbital studies in quantum biology. Electronic characteristics
of indole and benzofuran.
Proceedings of the Conference on Chemical Structure – Biological Activity
Relationships: Quantitative Approaches, 205–209 (1976).
32.
M. Kertesz, J. Koller and A. Ažman,
Ab initio study of a linear chain of H atoms using different orbitals for different
spins,
Phys. Rev. B 14, 76–77 (1976).
33.
M. Kertesz, J. Koller, E. Zakrajšek and A. Ažman,
Ab–initio crystal orbital study of one–dimensional hydrogen bonded chain–formic
acid,
Z. Naturforsch. 31A, 637–638 (1976).
34.
M. Kertesz, J. Koller and A. Ažman,
Ab initio crystal orbital study of HCN linear chain,
Chem. Phys. Lett. 41, 146–148 (1976).
35.
A. Sabljić, N. Trinajstić, J.V. Knop, J. Koller and A. Ažman,
Ab initio study of methyl substituted allil cations,
J. Mol. Structure 33, 145–150 (1976).
36.
J. Koller, M. Žaucer and A. Ažman,
LCAO approach to SCF–X alpha method,
Z. Naturforsch. 31A, 1022–1023 (1976).
37.
Kocjan, J. Koller and A. Ažman,
An application of counterpoise method to a hydrogen bonded system,
J. Mol. Structure 34, 145–146 (1976).
38.
M. Kertesz, J. Koller and A. Ažman,
Ab initio treatment of a polysulfur nitride (SN)X chain,
Phys. Stat. Sol.(B) 77, 157–160 (1976).
39.
M. Kertesz, A. Ažman, A.I. Kiss and J. Koller,
Quantum chemical studies on (SN)X,
Lecture Notes in Physics, Pal, L., et al., ed., Siofok, Hungary, Springer V., 65,
611-617 (1977)
40.
M. Kertesz, J. Koller and A. Ažman,
Non empirical calculations of hydrogen fluoride (HF) cluster and dipole moments,
J. Mol. Structure 36, 336–338 (1977).
6
41.
M. Kertesz, J. Koller and A. Ažman,
Calculated forbidden band gap in periodic protein models indicating them to be
insulators,
Nature 266, 278 (1977).
42.
M. Kertesz, J. Koller, E. Zakrajšek and A. Ažman,
Ab–initio crystal orbital treatment of a disordered system,
Z. Naturforsch. 32A, 453–455 (1977).
43.
M. Kertesz, J. Koller and A. Ažman,
Ab initio Hartree–Fock crystal orbital studies. Energy bands in polyene
reconsidered,
J. Chem. Phys. 67, 1180-11186 (1977).
44.
M. Kertesz, J. Koller and A. Ažman,
On the electronic structure of polydiacetylenes as studied by the ab initio crystal
orbital method,
Chem. Phys. 27, 273–280 (1978).
45.
M. Kertesz, J. Koller, E. Zakrajšek and A. Ažman,
Crystal orbital studies of polymers with defects,
Chem. Phys. Lett. 53, 446-448 (1978).
46.
M. Kertesz, J. Koller and A. Ažman,
Ab–initio crystal orbital study of hydrogen fluoride chain, basis set dependence,
Z. Naturforsch. 33A, 249–250 (1978).
47.
M. Kertesz, J. Koller and A. Ažman,
Ab initio Hartree–Fock crystal orbital studies. II. Energy bands of an infinite
carbon chain,
J. Chem. Phys. 68, 2779–2781 (1978).
48.
M. Kertesz, J. Koller, and A. Ažman,
Electronic structures of polydiacetylene backbones,
Chem. Phys. Lett. 56, 18-19 (1978).
49.
M. Kertesz, J. Koller, and A. Ažman,
Structure of infinite polyenes: Ab initio quantum chemical study,
J. Chem. Soc., Chem. Commun. 13, 575–576 (1978).
50.
M. Kertesz, J. Koller, and A. Ažman,
Electronic structure and transport properties of polypeptide: Polyglycine chain with
hydrated side group,
Z. Naturforsch. 33A, 1392 (1978).
7
51.
M. Kertesz, J. Koller, and A. Ažman,
On Hartree–Fock orbital and total energies in extended systems,
J. Chem. Phys. 69, 2937 (1978).
52.
J. Koller, B. Borštnik, and A. Ažman,
Influence of a quark on molecular ionization potentials,
Phys. Rev. A 18, 1328 (1978).
53.
M. Kertesz, J. Koller, and A. Ažman,
Energy band structure of (SN)X chain: Unrestricted Hartree–Fock and charge
densitywave solutions,
Int. J. Quant. Chem. 14, 239–243 (1978).
54.
M. Kertesz, J. Koller, and A. Ažman,
Electronic structure and transport properties of polypeptides: An ab initio crystal
orbital study of a periodic polyglycine chain,
Phys. Rev. B 18, 5649–5656 (1978).
55.
A. Ažman, J. Koller, and B. Plesničar,
The mechanism for the oxidation of imines (Shiff bases) with peroxy acids. An ab
initio molecular orbital study,
J. Am. Chem. Soc. 101, 1107 (1979).
56.
M. Kertesz, J. Koller, and A. Ažman,
On Quantum Chemical Calculation of Hopping Integrals in Organic Solids,
Quasi One-Dimensional Conductors I, Proceedings, Dubrovnik, Barisic, S.;
Bjelis, A.; Cooper, J.R.; Leontic, B., Lecture Notes in Physics, Vol. 95, Springer
V., Berlin, 171-173 (1979).
57.
M. Kertesz, J. Koller, and A. Ažman,
Numerical calculation of localized (Wannier) functions from ab–initio Hartree–
Fock wave functions,
Solid State Commun. 30, 329-330 (1979).
58.
M. Kertesz, J. Koller, F. Jagodic, and A. Ažman,
Deuteron quadrupole coupling constant in a hydrogen fluoride chain,
J. Mol. Structure 53, 143–145 (1979).
59.
M. Kertesz, J. Koller, and A. Ažman,
Ferromagnetic state of a model chain system,
Z. Naturforsch. 34A, 527-528 (1979).
8
60.
M. Kertesz, J. Koller, and A. Ažman,
Different orbitals for different spins for solids: Fully variational ab initio studies on
hydrogen and carbon atomic chains, polyene, and poly (sulphur nitride),
Phys. Rev. B 19, 2034-2040 (1979).
61.
M. Kertesz, J. Koller, and A. Ažman,
Localized orbitals in an extended hydrogen–bonded system –
(HF)X,
J. Mol. Structure 56, 289–292 (1979).
62.
M. Kertesz, J. Koller and A. Ažman,
Ab initio kvantumkemiai szamitasok alkalmazasa a periodikus polimerek szerkezeti
kemijaban,
Kemiai Kozlemenyek 52, 369–386 (1979).
63.
M. Kertesz, J. Koller, and A. Ažman,
Crystal orbital studies of the (HCN)X chain,
Chem. Phys. Lett. 69, 225-226 (1980).
64.
M. Kertesz, J. Koller, and A. Ažman,
On the use of Wannier functions in the CI calculations of the extended system,
J. Mol. Structure 61, 313–316 (1980).
65.
M. Kertesz, J. Koller, and A. Ažman,
Bond length alternation and forbidden energy gap in conjugated periodic polymers,
Organic Coating and Plastic Chemistry 45, 467–472 (1980).
66.
M. Kertesz, J. Koller, and A. Ažman,
Need for electronic correlation calculations in polymers,
Int. J. Quant. Chem., Quant. Chem. Symp. 14, 463–466 (1980).
67.
M. Kertesz, J. Koller, and A. Ažman,
On the electronic structure of periodic polyglycine,
Int. J. Quant. Chem., Quant. Biol. Symp. 7, 177–179 (1980).
68.
M. Kertesz, J. Koller, and A. Ažman,
Nuclear distortion of the equidistant arrangement in trans–polyacetylene, (CH)X,
Int. J. Quant. Chem. 18, 645–650 (1980).
69.
J. Koller and B. Plesničar,
Mechanism of the oxidation of acetylenes with peroxy acids. A molecular orbital
study,
Bull. Soc. Chim. Belg. 91, 364 (1982).
70.
M. Kertesz, J. Koller, and A. Ažman,
Application of the intermediate exciton formalism to H2 molecular chain,
9
Croat. Chem. Acta 55, 85-89 (1982).
71.
J. Koller and B. Plesničar,
A molecular orbital study of the mechanism of the oxidation of acethylene by
peroxyformic acid,
J. Chem. Soc., Perkin Trans. II 11, 1361–1365 (1982).
72.
P. Surjan, M. Kertesz, A. Karpfen, and J. Koller,
Ab initio numerical studies on density–matrix asymptotics in extended systems,
Phys. Rev. B 27, 7583–7588 (1983).
73.
J. Koller, M. Hodošček, and D. Hadži,
An ab initio model study of the medium effect on proton transfer in the
methylamine–formic acid complex,
J. Mol. Structure (Theochem) 106, 301–307 (l984).
74.
B. Plesničar, F. Kovač, M. Hodošček, and J. Koller,
The nature of hydrogen bonding in hydrotrioxides of methyl alpha–methylbenzyl
ether and alpha–methylbenzyl alcohol. Are hydrotrioxides self–associated in
solutions?
J. Chem. Soc., Chem. Commun. 515–517 (1985).
75.
J. Koller, V. Harb, M. Hodošček and D. Hadži,
MNDO and MNDO/H calculations on hydrogen bonds. A comparison with ab
initio and CNDO/2 methods,
J. Mol. Structure (Theochem) 122, 343–350 (l985).
76.
V. Harb, J. Kidrič, J. Koller and D. Hadži,
Calculation of NMR spin–spin coupling constants with the Extended Hückel
Molecular Orbital Method,
Vest. slov. kem. drust. 32, 231 (1985).
77.
O. Bajt, Z. Medja, S. Polanc, M. Tišler and J. Koller,
Syntheses of some binaphthalenes,
Croat. Chem. Acta 58, 745–755 (1985).
78.
B. Plesničar, V. Menart, M. Hodošček, J. Koller, F. Kovač, and J. Škerjanc,
Calorimetric, 1H nuclear magnetic resonance, and molecular orbital studies of
hydrogen bonding between peroxy acids and oxygen bases. Implications for mono–
oxygen donation potential of peroxy acids,
J. Chem. Soc., Perkin Trans.II, 1397 (1986).
10
79.
M. Kočevar, J. Koller, B. Stanovnik, and M. Tišler,
Synthesis and transformations of some pirido(2,3–d)pyrimidines,
Monatsh. Chem. 118, 399–407 (1987).
80.
D. Hadži, J. Koller, M. Hodošček, and D. Kocjan,
Molecular electrostatic potential – a critical assessment of its role in drug–receptor
recognition,
Modeling of Structure and Properties of Molecules, Z.B. Maksić, Ed.,Ellis
Horwood Publ. Co., Chichester, 1987, Ch. 17, 286–298.
81.
D. Hadži, J. Koller, M. Hodošček, and D. Kocjan,
Correlation of electrostatic potential based parameters of tryptamine congeners
with serotonine receptor affinity,
QSAR in Drug Design and Toxicology, D. Hadži and B. Jerman–Blažič, Eds.,
Elsevier Science Publishers, Amsterdam 1987, 179–183.
82.
J. Koller,
Svetloba, barve in molekule,
Zbornik referatov 2. mednarodnega posvetovanja Barva in barvna metrika, Maribor
1987, 27–45.
83.
D. Hadži, J. Koller and M. Hodošček,
Ab initio calculations of proton potential functions of some rhodopsin modelling
systems,
J. Mol. Structure (Theochem) 168, 279–286 (1988).
84.
J. Koller, M. Hodošček and D. Hadži,
Protonation and cis–trans isomerization energies of the retinal Schiff base bonded
to formic acid: An MNDO/H and AM1 calculation,
J. Mol. Structure (Theochem) 168, 287–292 (1988).
85.
D. Hadži, M. Hodošček, J. Koller and D. Kocjan,
Molecular electrostatic potentials as determinants of ligand–receptor recognition,
Wiss. Z. Ernst–Moritz–Arndt–Univ. Greifswald, Med. Reihe 37, 22–25 (1988).
86.
J. Koller and D. Hadži,
MNDO/H and AM1 calculations on the formic acid–methylamine complexes,
J. Mol. Structure (Theochem) 200, 533–541 (1989).
11
87.
D. Hadži, J. Koller and M. Hodošček,
Molecular electrostatic potentials: A critical assessment in QSAR and a
tryptamine binding model,
QSAR: Quantitative Structure–Activity Relationships in Drug Design, pages
259–263, J.L. Fauchere (Ed.), Alan R. Liss, Inc., New York, USA, 1989.
88.
A. Miklavc, D. Kocjan, D. Hadži, J. Mavri, and J. Koller,
Binding of agonists and antagonists to beta adrenergic receptor,
QSAR: Quantitative Structure–Activity Relationships in Drug Design, pages
275-280, J.L. Fauchere (Ed.), Alan R. Liss, Inc., New York, USA, 1989.
89.
J. Koller, M. Hodošček, and B. Plesničar,
Chemistry of hydrotrioxides. A comparative study of the equilibrium structures of
monomeric and dimeric hydrotrioxides (CH3OOOH, H3SiOOOH) and
hydroperoxides (CH3OOH, H3SiOOH). Relative bond strengths in and the gas–
phase acidities of hydrotrioxides and hydroperoxides,
J. Am. Chem. Soc. 112, 2124–2129 (1990).
90.
A. Miklavc, D. Kocjan, J. Mavri, J. Koller, and D. Hadži,
On the fundamental difference in the thermodynamics of agonist and antagonists
interactions with beta–adrenergic receptors in the mechanism of entropy–driven
binding,
Biochem. Pharmacol. 40, 663–669 (1990).
91.
B. Plesničar, J. Cerkovnik, J. Koller, and F. Kovač,
Chemistry of hydrotrioxides. Preparation, characterization, and reactivity
ofdimethylphenylsilyl hidrotrioxides. Hydrogen trioxide (HOOOH), a reactive
intermediate in their thermal decomposition?
J. Am. Chem. Soc. 113, 4946–4953 (1991).
92.
J. Koller and D. Hadži,
AM1 and ab initio calculations on nitric acid mono– and trihydrates,
J. Mol. Structure 247, 225–236 (1991).
93.
J. Grdadolnik, D. Hadži, M. Hodošček, J. Kidrič and J. Koller,
Spectroscopic studies of lecithin hydration supported by MO calculation on model
molecules,
Period. Biol. 93, 257–260 (1991).
94.
J. Koller, J. Grdadolnik and D. Hadži,
Tetramethylammonium as proton donor in hydrogen bonding: an ab initio and
infrared study,
J. Mol. Structure (Theochem) 247, 199–209 (1992).
12
95.
J. Koller and D. Hadži,
Ab initio and semiempirical calculations on the interaction of
tetramethylammonium with water molecule,
J. Mol. Structure (Theochem) 279, 311–319 (1993).
96.
J. Mavri, J. Koller and D. Hadži,
Ab initio and AM1 calculations on model systems of acetylcholine binding:
complexes of tetramethylammonium with aromatics, neutral and ionic acid,
J. Mol. Structure (Theochem) 283, 305–312 (1993).
97.
J. Koller, F. Merzel and D. Hadži,
Charge populations of, and water binding at, the oxygen atoms of some simple
esters,
J. Mol. Structure 300, 233–238 (1993).
98.
S. Leben, U. Osredkar, A. Šebenik, J. Koller,
Copolimerization of 2–ethynylpyridine with phenyl– and halogen– substituted
acetylenes,
Synth. Met. 66, 55–60 (1994).
99.
J. Grdadolnik, J. Koller and D. Hadži,
Simulation of phosphatidylcholine hydration by tetramethylammonium
dibutylphosphate. A FTIR spectroscopic and semiempirical MO study,
Bull. Chem. Tech. Maced. 13, 41–48 (1994).
100.
J. Koller and B. Plesničar,
Mechanism of the participation of water in the decomposition of hydrogen trioxide
(HOOOH). A theoretical study.
J. Am. Chem. Soc. 118, 2470–2472 (1996).
101.
P. Vidmar, A. Lesar, I. Kobal and J. Koller,
Theoretical interpretation of kinetic isotope effects for the reacton of CO 2 on a Mg
surface,
J. Phys. Chem. 100, 5781–5787 (1996).
102.
M. Opresnik, J. Koller and A. Šebenik,
Structure of styrene and acrylate block copolymers,
Macromol. Sci. – Pure Appl. Chem. A33(6), 759–769 (1996).
103.
J. Mavri, J. Koller, D. Hadži,
Calculations by the semi–ab initio method SAM1 on some hydrogen–bonded
systems,
J. Mol. Structure 416, 261–268 (1997).
13
104.
B. Plesničar, J. Cerkovnik, T. Tekavec, and J. Koller,
On the mechanism of the ozonation of isopropyl alcohol: An experimental and
density functional theoretical investigation. 17O NMR spectra of hydrogen trioxide
(HOOOH) and the hydrotrioxide of isopropyl alcohol,
J. Am. Chem. Soc. 120, 8005–8006 (1998).
105.
Č. Podlipnik and J. Koller,
A comparative study of electrostatic similarity indices,
Croat. Chim. Acta 71, 689-696 (1998).
106.
P. Benkič, L. Golič, J. Koller, B. Žemva,
Crystal structure of (Xe2F11+)(VF6–),
Acta Chim. Slov. 46(2), 239-252 (1999).
107.
J. Koller,
An Ab Initio Model Study of the Cytosine – Methylbenzene Interaction,
Acta Chim. Slov. 46(4), 493-500 (1999).
108.
B. Plesničar, J. Cerkovnik, T. Tekavec, J. Koller,
17
O NMR Spectroscopic Characterization and the Mechanism of Formation of the
Alkyl Hydrotrioxides (ROOOH) and Hydrogen Trioxide (HOOOH) in the LowTemperature Ozonation of Isopropyl Alcohol and Isopropyl Methyl Ether: WaterAssisted Decomposition,
Chem. Eur. J. 6(5), 809-819 (2000).
109.
A. Golobič, J. Koller,
Conformational analysis of 2,3-substituated propenoates,
J. Mol. Structure (Theochem) 532, 109–126 (2000).
110.
E. Eržen, J. Koller, and B. Plesničar,
Role of hydrogen bonding in the oxidation of thiantrene 5-oxide with peroxy acids,
J. Org. Chem. 66, 5155-5162 (2001).
111.
Č. Podlipnik and J. Koller,
Fast evaluation of molecular 3D shape similarity,
Acta Chim. Slov. 48, 325-331 (2001).
112.
J. Cerkovnik, E. Eržen, J. Koller, and B. Plesničar
Evidence for HOOO radicals in the formation of alkyl hydrotrioxides (ROOOH)
and hydrogen trioxide (HOOOH) in the ozonation of C-H bonds in hydrocarbons,
J. Am. Chem. Soc. 124, 404–409 (2002).
14
113.
E. Kraka, D. Cremer, J. Koller, and B. Plesničar
Peculiar structure of the HOOO– anion,
J. Am. Chem. Soc. 124, 8462-8470 (2002).
114.
N. Lah, J. Koller, G. Geister, P. Segedin and I. Leban,
Copper(II) carboxylates with 4-amiopyridine: neutral monomolecular structures,
isomerism of aceto compounds and a novel tetranuclear structure,
New J. Chem. 26, 933-938, (2002).
115.
Č. Podlipnik, T. Šolmajer and J. Koller,
Lipophilic connectivity indices,
MATCH Commun. Math. Comput. Chem. 49, 7-14 (2003).
116.
B. Plesničar, T. Tuttle, J. Cerkovnik, J. Koller, and D. Cremer,
Mechanism of formation of hydrogen trioxide (HOOOH) in the ozonation of
1,2-diphenylhydrzine and 1,2- dimethylhydrzine: An experimental and theoretical
investigation,
J. Am. Chem. Soc. 125, 11553-11564 (2003).
117.
B. Modec, J. V. Brenčič, and J. Koller,
A series of molybdenum(v) complexes with the oxalato ligand engaged in different
binding roles – An unusual staggered conformation of the 4-oxalate in
[{Mo2O4(2- C2O4)2}2(4- C2O4)]4-,
Eur. J. Inorg. Chem. 1611-1620 (2004).
118.
Č. Podlipnik, T. Šolmajer and J. Koller,
A new method for indirect evaluation of molecular shape similarity,
MATCH Commun. Math. Comput. Chem. 52, 55-63 (2004).
119.
B. Modec, D. Dolenc, J. Brenčič, J. Koller, and J. Zubieta,
Dinuclear oxomolybdate(V) species with oxalato and pyridine ligands revisited:
cis/trans isomerization of [Mo[sub]2O[sub]4([eta][sup]2C[sub]2O[sub]4)[sub]2(R-Py)[sub]2][sup]2- (R-Py = pyridine, alkyl-substituted
pyridine) in water evidenced by NMR spectroscopy,
Eur. J. Inorg. Chem. 3224-3237 (2005).
120.
J. Dolenc, U. Borštnik, M. Hodošček, J. Koller, D. Janežič,
An ab initio QM/MM study of the conformational stability of complexes formed
by netropsin and DNA. The importance of van der Waals interactions and
hydrogen bonding,
J. Mol. Struct., Theochem 718, 77-85 (2005).
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121.
U. Bren, M. Hodošček, and J. Koller,
Development and validation of empirical force field parameters for netropsin,
J. Chem. Inform. and Mod. (formerly Journal of Chemical Information and
Computer Sciences), 45, 1546-1552 (2005).
122.
J. Dolenc, C. Oostenbrink, J. Koller, and W.F. van Gunsteren,
Molecular dynamics simulations and free energy calculation of netropsin and
distamycin binding to an AAAAA DNA binding site,
Nucleic Acid Res. 33, 725-733 (2005).
123.
S. Kovačič, A. Lesar, M. Hodošček, J. Koller,
A theoretical examination of the isomerization of BrONO2 to BeOONO,
Chem. Phys. 323, 369-375 (2006).
124.
Č. Podlipnik, T. Šolmajer and J. Koller,
Similarity of radial distribution function's intervals,
MATCH Commun. Math. Comput. Chem. 56, 261-270 (2006).
125.
S. Kovačič, J. Koller, J. Cerkovnik, T. Tuttle, and B. Plesničar,
Dihydrogen trioxide clusters, (HOOOH)n (n=2-4), and the hydrogen-bonded
complexes of HOOOH with acetone and dimethyl ether: Implications for the
decomposition of HOOOH,
J. Phys. Chem. A 112, 8129–8135 (2008).
126.
J. Cerkovnik, B. Plesničar, J. Koller, and T. Tuttle,
Hydrotrioxydes rather than cyclic tetraoxides (tetraoxolanes) as the primary
reaction intermediates in the low-temperature ozonation of aldehydes. The case of
benzaldehyde,
J. Org. Chem. 74 (1), 96-101 (2009).
16
Strokovne in pedagoške publikacije
1.
J. Koller,
Svetloba, barve in molekule,
Tekstilec 30, 431–436 (1987).
2.
J. Koller,
Kvantna kemija, njen razvoj in uporaba,
Kemija v šoli 3, 8–10 (1991).
3.
J. Koller,
Prehod med kvantnimi stanji – trenutni dogodek ?
Kemija v šoli 4, (št. 4) 2–3 (1992).
4.
J. Koller,
Fulereni, nova oblika ogljika,
Kemija v šoli 5, (št. 1) 2–5 (1993).
5.
J. Koller,
Svetlobni mlin in radiometrski efekt,
Kemija v šoli 5, (št. 4) 4–5 (1993).
6.
J. Koller,
Elektroni v kvantni ogradi,
Proteus 57, 43 (1994).
7.
J. Koller,
Ali delokalizirani –elektronski sistem res stabilizira simetrično strukturo
benzena,
Kemija v šoli 6, (št. 3) 2 (1994).
8.
J. Koller,
Uporaba teorije molekulskih orbital v šoli s pomočjo računalnika,
Kemija v šoli 6, (št. 4) 2–8 (1995).
9.
J. Koller,
O računalniški kvantni kemiji (recenzija knjige J.–M. Andree, D.H. Mosley,
M.–C. Andree, B. Champagne, J.G. Fripiat, L. Leherte, D.P. Vercauteren, E.
Clementi, L. Pisani and M. Vračko: Exploring Aspects of Computational
Quantum Chemistry, Concepts and Exercises),
Delo (Znanost), Ljubljana, 23. septembra 1998.
10.
J. Koller,
Predstavitev knjige: Exploring Aspects of Computational Quantum Chemistry,
Concepts and Exercises, J.–M. Andree, D.H. Mosley, M.–C. Andree, B.
17
Champagne, J.G. Fripiat, L. Leherte, D.P. Vercauteren, E. Clementi, L.
Pisani and M. Vračko,
Acta Chim. Slov. 45 (3), 369–370 (1998).
11.
J. Koller,
Nobelova nagrajenca za kemijo 1998,
Proteus 61, 178–179 (1998).
12.
J. Koller,
Strukturna kemija (geslo), Enciklopedija Slovenije, 12, 356 (1998).
13.
J. Koller,
Nobelova nagrada za kemijo podeljena za dosežke s področja računalniške
kvantne kemije,
Kemija v šoli 11, (št. 1) 19-20 (1999).
18