- Type of paper
: Book
Title: Theoretical Models of Chemical Bonding, Part 3. Molecular
Spectroscopy, Electronic Structure and Intramolecular Interactions
- Authors:
- ......,
- Editors
- Maksić, Zvonimir (27555)
Publisher: Springer Verlag
ISBN: 3-540-52252-2
Year: 1991
Number of pages: 638
Language: engleski
Summary: Theoretical framework of molecular spectroscopies is
presented.Their role in describing and rationalizing fine details of
theelectronic structure of molecules is discussed in depth.
Keywords: molecular spectroscopy, molecular structure
- Type of paper
: Book
Title: Molecules in Natural Science and Medicine - An Encomium
for Linus Pauling
- Authors:
- ......,
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
ISBN: 0-13-561598-4
Year: 1991
Number of pages: 530
Language: engleski
Summary: This book provides an insight into behaviour of electrons
incomplex molecular systems. It embodies a wide spectrum of topicsranging
from molecular and crystal structure determination to theuse of vitamins in
medicine and cancer research. Diverse topicsare linked together by the
common thread given by the structureof molecules.
Keywords: molecular structure, crystal structure, quantum chemistry, ortomolecular medicine, vitamin C
- Type of paper
: Book
Title: Theoretical Models of Chemical Bonding. Part 4.
Theoretical Treatment of Large Molecules and their Interactions
- Authors:
- ......,
- Editors
- Maksić, Zvonimir (27555)
Publisher: Springer Verlag
ISBN: 3-540-52253-0
Year: 1991
Number of pages: 458
Language: engleski
Summary: Theoretical treatments in descibing the electronic stucture
oflarge molecules is given. A method of partitioning of the largesystem
into component localized subsystems is discussed inextenso. Particular
attention is dedicated to the problems ofchemical reactivity and solvent
effects.
Keywords: molecular interactions, chemical reactivity, solvent effects
- Type of paper
: Book
Title:
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Herman, Z.
- Maksić, Zvonimir (27555)
- Editors
- Maksić, Zvonimir (27555)
Publisher: Croat. Chem. Acta
Year: 1991
Language: engleski
Other: Vol. 64, no.3
- Type of paper
: Book
Title:
- Authors:
- Maksić, Zvonimir (27555)
- Orville-Thomas, W.J.
- Editors
- Maksić, Zvonimir (27555)
Publisher: J. Mol. Struc. (THEOCHEM) - Elsevier
Year: 1991
Language: engleski
- Type of paper
: Book
Title:
- Authors:
- Kidrič, J.
- Maksić, Zvonimir (27555)
- Meić, Z.
- Editors
- Maksić, Zvonimir (27555)
Publisher: Croat. Chem. Acta
Year: 1991
Language: engleski
Other: Vol. 64, no 4
- Type of paper
: Book
Title:
- Authors:
- Barnes, A.J.
- Orville-Thomas, W.J.
- Maksić, Zvonimir (27555)
- Meić, Z.
- Editors
- Maksić, Zvonimir (27555)
Publisher: J. Mol. Struc. (THEOCHEM) - Elsevier
Year: 1992
Language: engleski
Other: Vol. 266
- Type of paper
: Book
Title:
- Authors:
- Barnes, A.J.
- Orville-Thomas, W.J.
- Maksić, Zvonimir (27555)
- Meić, Z.
- Editors
- Maksić, Zvonimir (27555)
Publisher: J. Mol. Struc. (THEOCHEM) - Elsevier
Year: 1992
Language: engleski
Other: Vol. 267
- Type of paper
: Book
Title:
- Authors:
- Maksić, Zvonimir (27555)
- Orville-Thomas, W.J.
- Editors
- Maksić, Zvonimir (27555)
Publisher: J. Mol. Struc. (THEOCHEM) - Elsevier
Year: 1995
Language: engleski
Other: Vol. 338
- Type of paper
: Book
Title:
- Authors:
- Maksić, Zvonimir (27555)
- Politzer, P.
- Editors
- Maksić, Zvonimir (27555)
Publisher: Elsevier
Year: 1995
Language: engleski
- Type of paper
: Paper in book
Title: The Meaning and Distribution of Atomic Charges in
Molecules
- Authors:
- Jug, K.
- Maksić, Zvonimir (27555)
- Editors
- Maksić, Zvonimir (27555)
Publisher: Springer Verlag
Year: 1991
Pages: from 235 to 288
Language: engleski
Summary: Various recipes for representing electron charge
distributions inmolecules are reviewed and critically assessed. It is shown
thatthe atomic monopol concept is useful in rationalizing a number
ofphysical and chemical properties of molecules inspite of the factthat it
cannot be rigorously defined.
Keywords: electron charge distribution, atomic monopole
- Type of paper
: Paper in book
Title: Electron Spectroscopy for Chemical Analysis (ECSA)-Basic
Features and their Model Description
- Authors:
- Maksić, Zvonimir (27555)
- Editors
- Maksić, Zvonimir (27555)
Publisher: Springer Verlag
Year: 1991
Pages: from 289 to 338
Language: engleski
Summary: The conceptual framework of inner-core binding energy
shifts inmolecules is considered. It is shown that the basic facets ofESCA
can be interpreted by simple physical models based onclassical
electrostatics. The role of the final stage afterionization is discussed in
extenso.
Keywords: ESCA shifts, intramolecular electrostatic potential, relaxation energy
- Type of paper
: Paper in book
Title: Theoretical Studies of the Mills-Nixon Effect
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Hodoček, M.
- Koch, W.
- Kovaček, Damir (163343)
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
Year: 1991
Pages: from 333 to 349
Language: engleski
Summary: Theoretical results in exploring structure and properties
of thefused planar molecules are reviewed. Conclusive evidence ispresented
which shows that the aromatic moiety annelated to smallring(s) undergoes
either Mills-Nixon or anti-Mills-Nixondeformations. Interpretation is
offerred which is based on therehybridization and pi-bond orders.
Keywords: Mills-Nixon effect, hybridization, pi-bond orders
- Type of paper
: Paper in book
Title: Nephroprotective Effect of Ascorbic Acid and its
6-bromo-6-deoxy Derivatives
- Authors:
- Radačić, M. (39503)
- Eckert-Maksić, Mirjana (27544)
- verko, V. (48775)
- Jerčić, J.
- Schanek, E. (98740)
- Maksić, Zvonimir (27555)
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
Year: 1991
Pages: from 525 to 530
Number of references: 27
Language: engleski
Summary: It is shown that L-ascorbic acid, as well as its
6-bromo-6-deoxyderivative, reduces renal toxicity caused
bycis-dichloro-di-amino platinum(II) (DDP) it administered beforeit. Both
substances also reduce the loss of body weigh andasplein atrophy caused by
cis-DDP.
- Type of paper
: Paper in book
Title: Effect of Ascorbic Acid and its Derivatives on Different
Tumors in vitro and in vivo
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Ivančica
- Maksić, Zvonimir (27555)
- Osmak, M. (34303)
- Pavelić, K.
- Editors
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
Publisher: Ellis Horwood
Year: 1991
Pages: from 509 to 524
Number of references: 60
Language: engleski
Summary: The influence of L-ascorbic acid and its
6-bromo-6-deoxyderivative on proliferation of different tumor cells is
examinedin in vitro and in vivo conductions. The antitumor potential ofboth
substances supplemented with beta-carotene is alsodescribed. Finely,
intracellular mechanism of the antitumoractivity of L-ascorbic acid is
desscussed.
- Type of paper
: Paper in journal
Title: Fluorine Effect on the Structural Properties in Selected
Benzocyclopropenes
- Authors:
- Koch, W.
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Journal: J. Chem. Soc., Perkin
ISSN: 0300-9580
Volume: 2
Year: 1993
Pages: from 2195 to 2202
Language: engleski
Summary: Structures and electronic aspects of mono- and
poly-annelatedbenzocyclopropenes and their gem-disubstituted
fluorinederivatives are examined theoretically at the HF/6-31G* level
oftheory. The computed geometries of benzocyclopropenes
andgem-difluorinated benzo-cyclopropenes are in good qualitativeagreement
with experimental information. It appears that geminaldifluorination leads
to a reversed or anti-Mills-Nixon (MN)distortion of the aromatic nucleus.
Keywords: Mills-Nixon and anti-Mills-Nixon distortion, rehybridization, pi-bond orders, hyperconjugation
- Type of paper
: Paper in journal
Title: Ab initio Calculation of Mills-Nixon Effect in Indan,
Tetralin and some Related System
- Authors:
- Bloor, J. E.
- Eckert-Maksić, Mirjana (27544)
- Hodoček, M.
- Maksić, Zvonimir (27555)
- Poljanec, K.
Journal: New J.Chem.
ISSN: 0398-9836
Volume: 17
Year: 1993
Pages: from 157 to 160
Language: engleski
Summary: Structural properties of indan, tetralin, indene and the
indenylradical are examined by the 3-21G ab initio procedure. It wasfound
that distal bonds of the benzene ring in tetralin exibit atiny distortion
which resembles an anti-Mills-Nixon (MN) effect.However, it is more of
conceptual than practical significance.The other three compounds on the
other hand show the MN type ofdeformation but to a different extent.
Keywords: Mills-Nixon effect, rehybridization, pi-bond orders
- Type of paper
: Paper in journal
Title: The Mills-Nixon Effect in Trindan and some Related
Tris-annelated Benzenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Hodoček, M.
- Poljanec, K.
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-1280
Volume: 285
Year: 1993
Pages: from 187 to 194
Language: engleski
Summary: Structural features of trindan and some related
tris-annelatedbenzenes are examined by the SCF 3-21G procedure. It turns
outthat central fragment exibits cheracteristic albeit rather
weakMills-Nixon (NM) type of distortion in all studied systems. Thisfinding
is in agreement with some available accurate X-ray data.
Keywords: Mills-Nixon effect, rehybridization, pi-bond orders
- Type of paper
: Paper in journal
Title: Fluorination Effect on the Structural Properties in
Benzocyclobutenes and Benzocyclobutadienes
- Authors:
- Koch, W.
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Journal: Int. J. Quant. Chem.
ISSN: 0020-7608
Volume: 48
Year: 1993
Pages: from 319 to 332
Language: engleski
Summary: Structural features of benzocyclobutenes,
benzocyclobutadienes,and some of their fluoroderivatives are studied at the
HF/6-31G*level. A Mills-Nixon-type of distortion (lengthning of
theannelated bonds with concomitant shortening of the adjacent bondsin the
benzene moiety) is found in all molecules, with theexception of
polyannelated benzocyclobutenes withperfluoro-substitited methylene groups.
The latter compoundexhibits a weak anti-Mills-Nixon effect.
Keywords: anti-Mills-Nixon effect, perfluoroeffect, rehybridization, intramolecular charge transfer, hyperconjugation
- Type of paper
: Paper in journal
Title: Reversed Mills-Nixon Effect in Benzoborirene and
Benzocyclopropenyl Cation
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Pfeifer, K. H.
Journal: J. Mol. Struct. (THEOCHEM)
Volume: 300
Year: 1993
Pages: from 445 to 453
Language: engleski
Summary: The structural properties of benzoborirene and
thebenzocyclopropylene cation are examined at the HF/6-31G*level of theory.
It is shown that a pronounced reversedMills-Nixon (MN) type of deformation
takes place in thesemolecular system within the aromatic fragment. This
feature isrationalized by a strong increased delocalizarion of
pi-electronsover the fused three-membered ring and rehybridization at
thecarbon junction atoms.
Keywords: anti-Mills-Nixon effect, pi-electron delocalization
- Type of paper
: Paper in journal
Title: Semiempirical AM1 Study of the Structural Properties in
some Large Fused Molecular Systems
- Authors:
- Kovaček, Damir (163343)
- Margetić, D. (161124)
- Maksić, Zvonimir (27555)
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-1280
Volume: 285
Year: 1993
Pages: from 195 to 210
Language: engleski
Summary: A number of fused molecular systems exibiting the
Mills-Nixon(MN) effect are examined by the semiempirical AM1 method.
Thestudied compounds include systems involving a naphtalene"aromatic"
moiety fused to four- and five-membered rings,annelated biphenylene
fragments consisting of alternatingaromatic and anti-aromatic rings, and an
eight-membered centralring (cyclooctatetraene or cyclooctatetradiyene)
flanked bybenzene or by benzo-cyclobutane and biphenylene fragments.
Thestructural parameters are in good qualitative agreement withavailable
experimental data.
Keywords: Mills-Nixon effect, rehybridization, pi-bonds orders
- Type of paper
: Paper in journal
Title: Fine Tuning of the Mills-Nixon Effect. Influence of
Substituents in Benzocyclobutenes and Benzocyclobutadienes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Lesar, A.
- Maksić, Zvonimir (27555)
Journal: J. Chem. Soc., Perkin
Volume: 2
Year: 1992
Pages: from 993 to 997
Language: engleski
Summary: A particular form of the 3-21G ab initio procedure is
employed inestimating structural features of
1,2-dihydrobenzocyclobutenesand benzocyclobutenes. The Mills-Nixon (MN)
type of bondshortening is identified in the parent hydrocarbon systems.
Itsextent can be amplified, diminished, completely cancelled orchanged in
sign depending on the electronegativity of thesubstituents at position 3.
Keywords: Mills-Nixon effect, rehybridization, electronegativity
- Type of paper
: Paper in journal
Title: A Semiempirical Study of Intramolecular Hydrogen Bonding
in Some Naphthazarin Derivatives
- Authors:
- Maksić, Zvonimir (27555)
- Margetić, D. (161124)
- Eckert-Maksić, Mirjana (27544)
Journal: Croat. Chem. Acta
ISSN: 0011-1643
Volume: 65
Year: 1992
Pages: from 69 to 76
Language: engleski
Summary: Structural and energetic properties of some derivatives
ofnaphthazarin are considered by semiempirical AM1 method. It isshown that
these systems, possessing intramolecular hydrogenbonds, are qualitatively
well described at the AM1 level oftheory. This conclusion is supported by a
good qualitativeagreement with available experimental data.
Keywords: intramolecular hydrogen bond
- Type of paper
: Paper in journal
Title: Influence of Substituents on the Mills-Nixon Effect in
Some Naphthodicyclobutenes and Naphthodicyclobuta-dienes
- Authors:
- Hodoček, M.
- Kovaček, Damir (163343)
- Maksić, Zvonimir (27555)
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-128
Volume: 281
Year: 1993
Pages: from 213 to 220
Language: engleski
Summary: Structural features of substitučted
naphthalenedicyclobutenes andnaphthalenedicyclobutadienes were studided
using the SCFformalism and the 3-21G basis set. It is shown that
substitutionof fluorine and lithium atoms at the naphtalene positions
leadsto structural charges which strongly depend on theelectronegativity of
the substituents. The deformations inducedare more pronounced in
naphthalenedicyclobutatienes.
Keywords: Mills-Nixon efect, rehybridization, pi-bond orders, electronegativity
- Type of paper
: Paper in journal
Title: Semiempirical Study of Isomerism and Intramolecular
Hydrogen Bonds in some Substituted Anthraquinones
- Authors:
- Margetić, D. (161124)
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-128
Volume: 277
Year: 1992
Pages: from 161 to 170
Language: engleski
Summary: Structural properties and intramolecular hydrogen bonding
inseveral isomers of dihydroxyanthraquinone were investigated bythe
semiempirical QM1 method. It is shown that the moleculeinvolving two O-H
groups attached at sites 9 and 10 is the leaststable. The reason behind
this finding is the underlyingnaphthalene fragment. The remaining three
isomers are more stableas a consequence of two peripheral almost
benzene-like.
Keywords: intramolecular OH-O hydrogen bonds, strength of the intramolecular hydrogen bonds
- Type of paper
: Paper in journal
Title: Strong Mills-Nixon Effect in Benzocyclobutadienes
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Damir (163343)
- Margetić, D. (161124)
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-128
Volume: 260
Year: 1992
Pages: from 241 to 248
Language: engleski
Summary: Structural properties of benzocyclobutadienes are examined
by thescaled 3-21G SCF procedure. Resulting geometries are comparedwith the
corresponding benzocyclobutene systems. It appears thatthe former series
exhibits much stronger Mills-Nixon type of bondfixation within the benzene
ring. The origin is found in a morepronounced rehybridization at the
junction atoms and higherpi-electron localization.
Keywords: Mills-Nixon effect, rehybridization, electron localization, pi-bond orders
- Type of paper
: Paper in journal
Title: Theoretical Study of Mills-Nixon Effect in
Naphtho-cyclobutenes and -cyclobutadienes
- Authors:
- Hodoček, M.
- Kovaček, Damir (163343)
- Maksić, Zvonimir (27555)
Journal: Theoret. Chim. Acta
ISSN: 0040-5744
Volume: 86
Year: 1993
Pages: from 343 to 351
Language: engleski
Summary: Structural features of some naphthocyclobutenes
andnaphtho(b)cyclobutadienes are studied by semiempirical andab-initio
procedures, It is found that Mills-Nixon (MN) effect isoperative in all
investigated molecules. Naphto(b)cyclobutadieneexhibits the strongest MN
type of deformation as anticipated.
Keywords: fused molecules, hybridization, localization of electron, Mills-Nixon effect, rehybridization
- Type of paper
: Paper in journal
Title: Is Mills-Nixon Effect Operative in Perfluorobenzo
(1,2:3,4:5,6)tricyclobutene?
- Authors:
- Maksić, Zvonimir (27555)
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Damir (163343)
- Hodoček, M.
- Poljanec, K.
- Kudnig, J.
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-1280
Volume: 234
Year: 1991
Pages: from 201 to 212
Language: engleski
Summary: The Mills-Nixon (MN) effect is studied in
perfluor-benzo(1,2:3,4:5,6)tricyclobutene by the scaled (3-21G)SC ab
initioprocedure. It is found that MN fixation is small compared withthat in
the parent hydrocarbon. The origin of the MN effect isbriefly discussed.
Keywords: Mills-Nixon effect, rehybridization, intramolecular charge transfer, pi-bond orders
- Type of paper
: Paper in journal
Title: Mills-Nixon Effect in Heteroanalogues of
Cyclopropabenzenes
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Hodoček, M.
- Poljanec, K.
Journal: Int. J. Quant. Chem.
ISSN: 0020-7608
Volume: 42
Year: 1991
Pages: from 869 to 877
Language: engleski
Summary: Structural properties of cyclopropabenzene and its
heteroanalogsare studied at the SCF 6-31G level of theory. It is found
thatthe Mills-Nixon (MN) type of localization within the benzene ringis
present in these systems. The origin of the bond fixation liesin
rehybridization at the carbon junction atoms whilstpi-electron bond orders
usually follow changes within the sigmaframework but can be misleading
sometimes.
Keywords: Mills-Nixon effect, rehybridization, pi-bond orders
- Type of paper
: Paper in journal
Title: Intra- and Extramolecular Electrostatic Potentials in
Vitamin C
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Hodoček, M.
- Rupnik, Kreimir (77441)
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-1280
Volume: 256
Year: 1992
Pages: from 271 to 286
Language: engleski
Summary: Solid state energy shifts of inner-shell levels in ascorbic
acidand some related model compounds were examined using the SCC-AMEPmodel.
The relaxation effect were approximately but explictlytaken into account by
employing transiton potential andequivalent core concept. It is shown that
the final statepolarization (relaxation) effect is decisive in determining
themost fovourable site of protonation.
Keywords: vitamin C, inner-shell binding energy shifts, molecular electrostatic potential, proton affinities
- Type of paper
: Paper in journal
Title: Semiempirical Calculation of ESCA Shifts in Oxygen,
Nitrogen, Fluorine and Silicon Inner-core Levels by the AM1-AMEP Model
- Authors:
- Maksić, Zvonimir (27555)
- Kovaček, Damir (163343)
- uste, T.
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-1280
Volume: 247
Year: 1991
Pages: from 305 to 312
Language: engleski
Summary: The AM1-AMEP approach to calculating electron spectroscopy
forchemical analysis (ESCA) shifts is extended to include nitrogen,oxygen,
fluorine and silicon inner core levels. The results arecompared with those
previously obtained through othersemiempirical methods to find the most
suitable calculationmethod for individual ESCA atomic shifts.
Keywords: atomic monopole electrostatic potential model, ESCA shifts, photoionzation, molecular relaxation
- Type of paper
: Paper in journal
Title: Theoretical Studies of the Solvent Effect on the Stability
of the Ascorbic Acid Tautomers
- Authors:
- Hoeweler, U.
- Baecker, Th.
- Klessinger, M.
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
Journal: Croat. Chem. Acta
ISSN: 0011-1643
Volume: 64
Year: 1991
Pages: from 539 to 549
Language: engleski
Summary: AM1 calculations on three conformers of each of the
fourtautomeric forms of ascorbic acid are reported. According to theresults
for isolated molecules, tautomer 3 should be lowest inenergy, whereas
experimentally only tautomer 1 is observed in thecrystal as well as in
solution. Inclusion of the solvent effectsreduces appreciably the energy
difference between tautomers 1 and3.
Keywords: vitamin C, ascorbic acid tautomers
- Type of paper
: Paper in journal
Title: Hermite-Gaussian Functions as Basis Sets in ab initio
Calculations
- Authors:
- Kovačević, Kreimir (22741)
- Primorac, Miljenko (96304)
Journal: J. Mol. Struct. (THEOCHEM)
ISSN: 0166-1280
Volume: 251
Year: 1991
Pages: from 2529 to 236
Language: engleski
Summary: Hermite-Gaussian (HG) functions were used as
polarizationfunctions in ab initio calculations in some small test
molecules.Their properties, measured by the total energy, were
investigatedby their addition to the large basis sets which yield
resultsnear Hartree-Fock limit. The performance of HG function wasassessed
by comparison with results obtained byččđ
;N$áĆ9' A o>Á,ř
initio računi, osnovni skupovi funkcija, polarizacijskefunkcije,
Hermite-Gaussove funkcije
Keywords: ab initio calculations, basis sets, polarization functions, Hermite-Gaussian function
- Type of paper
: Paper in journal
Title: Calculation of the Ground State Energies of Helium Atom
and H2+ Molecular Ion Based on the Hermite-Gaussian Functions
- Authors:
- Primorac, Miljenko (96304)
- Kovačević, Kreimir (22741)
Journal: Phys. Rev.
ISSN: 0031-899
Volume: 46
Year: 1992
Pages: from 4666 to 0
Language: engleski
Summary: An assessment of the usefulness of Hermite-Gaussian
(HG)functions as suitable basis functions for atomic and molecular abinitio
calculations is attempted by investigating helium atom andH2+ molecule. The
polynomial form of HG functions of the fourthdegre (HG4) gives the energy
for the helium atom equal to thatobtained by Slater's triple zeta
functions.
Keywords: ab initio calculations, basis sets, polynomial Hermite-Gaussian function, He, H2+
- Type of paper
: Paper in journal
Title: Preasure shifts and electron scattering lengths in atomic
and molecular gases
- Authors:
- Asaf, U.
- Rupnik, Kreimir (77441)
- Reisfeld, G.
- McGlynn, S.P.
Journal: J. Chem. Phys.
ISSN: 0021-9606
Volume: 99
Year: 1993
Pages: from 2560 to 2566
Language: engleski
Summary: Photoabsorption or photoionization spectra of CH3I are
discussedin relation to 11 different gaseous perturbers making 11different
binary gas mixtures. Five of the perturbers were raregases and six were
nondipolar molecules.It is found thatmolecules exhibit a larger scattering
length than rare gases fora given polarizability.
Keywords: photoabsorption spectra, photoionization spectra, Rydberg states
- Type of paper
: Paper in journal
Title: Fluids of linearly fused Lennard-Jones sites:Comparison
between simulations and integral equation theories
- Authors:
- Perera, A.
- Sokolić, Franjo (65502)
- Moreau, M.
Journal: J. Chem. Phys.
ISSN: 0021-9606
Volume: 97
Year: 1992
Pages: from 1969 to 1979
Language: engleski
Summary: The structural and thermodynamic properties of model
molecularfluids of linear aggregates of Lennard-Jones sites wasinvestigated
using molecular dynamics simulation, referenceinteraction site model (RISM)
and hypernetted-chain theory (HNC).
Keywords: molecular fluids, molecular dynamics, Lennard-Jones potential
- Type of paper
: Paper in journal
Title:
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Maksić, Zvonimir (27555)
- Osmak, M. (34303)
- Pavelić, K.
Journal: Kemija u industriji
Volume: 43
Year: 1994
Pages: from 461 to 473
Language: hrvatski
- Type of paper
: Summary in proceedings
Title: Mills-Nixon Effect in Benzocycloalkanes and their
Heteroatom analogues
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Hodoček, M.
- Kovaček, Damir (163343)
- Maksić, Zvonimir (27555)
- Poljanec, K.
Proceedings title: Symposium on Organic Chemistry-TRI SOC IV
Language: engleski
Place: Trst, Italija
Year: 1991
Pages: from 0 to 0
Meeting: Symposium on Organic Chemistry-TRI SOC IV
Held: from 04/02/91 to 04/05/91
- Type of paper
: Summary in proceedings
Title: Structural Properties of some Hetero-substituted
Cyclopropanes Possesing Exo-double Bonds. A Theoretical Study
- Authors:
- Kovaček, Damir (163343)
- Maksić, Zvonimir (27555)
Proceedings title: Symposium on Organic Chemistry-TRI SOC IV
Language: engleski
Place: Trst, Italija
Year: 1991
Pages: from 0 to 0
Meeting: Symposium on Organic Chemistry-TRI SOC IV
Held: from 04/02/91 to 04/05/91
- Type of paper
: Summary in proceedings
Title: Structural Properties of some Hetero-substituted
Cyclopropanes Possessing Exo-double Bonds. Theoretical Study
- Authors:
- Kovaček, Damir (163343)
- Maksić, Zvonimir (27555)
Proceedings title: XII sastanak kemičara Hrvatske
Language: hrvatski
Place: Zagreb
Year: 1991
Pages: from 0 to 0
Meeting: XII Sastanak kemičara Hrvatske
Held: from 02/11/91 to 02/13/91
- Type of paper
: Summary in proceedings
Title: Semiempirical Calculation of ESCA Shifts in Oxygen,
Nitrogen, Fluorine and Silicon Inner Core levels by AM1-AMEP Model
- Authors:
- Kovaček, Damir (163343)
- Maksić, Zvonimir (27555)
- uste, T.
Proceedings title: XII Sastanak kemičara Hrvatske, Book of Abstracts
Language: hrvatski
Place: Zagreb
Year: 1991
Pages: from 0 to 0
Meeting: XII Sastanak kemičara Hrvatske
Held: from 02/11/91 to 02/13/91
- Type of paper
: Summary in proceedings
Title: Conformational behaviour and electronic structure of
vinylcyclopropene derivatives
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Kovaček, Damir (163343)
Proceedings title: VIIth International Congress on Quantum Chemistry, Book of Abstracts
Language: engleski
Place: Menton, Francuska
Year: 1991
ISBN/ISSN: 2199-2202
Pages: from 167 to 0
Meeting: VIIth International Congress on Quantum Chemistry
Held: from 07/02/91 to 07/05/91
- Type of paper
: Ph.D.
Title:
Faculty: Institut "Ruđer Boković" Sveučilite u Zagrebu
Author: KOVAČEK DAMIR
Date of defense: 10/31/94
Language: hrvatski
Number of pages: 101
- Type of paper
: M.A.
Title: Theoretical Study of Mills-Nixon Effect
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Author: KOVAČEK DAMIR
Date of defense: 07/15/92
Language: hrvatski
Number of pages: 74
Summary: Structural characteristic of fused molecular
systems:biphenylene, benzocyclobut(adi)enes and Naphtocyclobut(adi)enesare
considered by modern quantum chemical methods. Their salientfeature is that
they are composed of two kinds of widelydifferent fragments: aromatic
nucleus and small strained rings.Concequently, their properties are results
of two competingeffects: aromaticity and angular strain.
It is unequivocally shown that the underlying mechanism of theMills-Nixon
effect is that of rehybridization of the carbonjunction atoms and
pi-electron (de)localization.
Keywords: Mills-Nixon effect, ab initio, MNDO, AM1, MM2PI, biphenylene benzocyclobutenes, benzocyclobutadienes, naphtocyclobutenes, naphtocyclobutadienes, hybridization
- Type of paper
: Mentorship
Title: Theoretical Study of Mills-Nixon Effect
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 07/15/92
Number of pages: 74
Author: Kovaček Damir
Degree level: M.A.
- Type of paper
: Mentorship
Title:
Faculty: Institut "Ruđer Boković" Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 10/31/94
Number of pages: 101
Author: Kovaček Damir
Degree level: Ph.D.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 01/01/93
Number of pages: 46
Author: Medven eljka
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/17/93
Number of pages: 53
Author: Petanjek Ines
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 12/22/94
Number of pages: 47
Author: Vinjevac Aleksandar
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 64
Author: Podhraki Zdenka
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 72
Author: antek Lidija
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 68
Author: Begić Sanjica
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 51
Author: Kovačević Borislav
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 46
Author: Kučina Sandra
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 43
Author: Đakovac Tamara
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 49
Author: Krolo Karmela
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 48
Author: Mihalić Arijana
Degree level: D.A.
- Type of paper
: Mentorship
Title:
Faculty: Prirodoslovno-matematički fakultet Sveučilite u Zagrebu
Mentor: MAKSIĆ ZVONIMIR
Date of defense: 08/31/95
Number of pages: 47
Author: Kolar Alica
Degree level: D.A.
- Type of paper
: Other
Title: Calculation of ESCA Chemical Shifts of Core Electrons of
P Atom by Using AM1-AMEP Model
- Authors:
- Kiralj, Rudolf
Type of work: diplomski rad
Language: hrvatski
- Type of paper
: Other
Title: Calculation of ESCA Chemical Shifts of Core Electrons of
Nitrogen Atoms in Molecules by Using AM1- and PM3-AMEP Model
- Authors:
- Medven, eljka
Type of work: diplomski rad
Language: hrvatski
- Type of paper
: Other
Title: Semiempirical Calculation of ESCA Chemical Shifts of 3d
and 3p Electrons of Germanium Atoms in Different Chemical Environments
- Authors:
- Petanjek, Ines
Type of work: diplomski rad
Language: hrvatski
- Type of paper
: Other
Title: From Quantum Mechanics to Biochemistry, Homage to Linus
Pauling
- Authors:
- Eckert-Maksić, Mirjana (27544)
- Herman, Z.
- Maksić, Zvonimir (27555)
Type of work: Croat. Chem. Acta, 64 no.3, (1991), Z. Maksić (ur.)
Language: engleski
- Type of paper
: Other
Title: Forty Years of the Computational Quantum Chemistry
- Authors:
- Maksić, Zvonimir (27555)
- Orville-Thomas, W.J.
Type of work: J. Mol. Struct. (THEOCHEM), (1991), Z. Maksić (ur.)
Language: engleski
- Type of paper
: Other
Title: Spectroscopy and Intermolecular Interactions - A Tribute
to D. Hadi
- Authors:
- Kidrič, J.
- Maksić, Zvonimir (27555)
- Meić, Z.
Type of work: Croat. Chem. Acta, 64 No 4 (1991), Z. Maksić (ur.)
Language: engleski
- Type of paper
: Other
Title: Molecular Spectroscopy and Molecular Structure 1991,
special issues decicated to Duan Hadi
- Authors:
- Barnes, A.J.
- Orville-Thomas, W.J.
- Maksić, Zvonimir (27555)
- Meić, Z.
Type of work: J. Mol. Struct., vols. 266 and 267 (1992), Z. Maksić (ur.)
Language: engleski
- Type of paper
: Other
Title:
- Authors:
- Maksić, Zvonimir (27555)
- Trinajstić, Nenad
Type of work: Nastava na postdiplomskom studiju, PMF
Language: hrvatski
- Type of paper
: Other
Title:
- Authors:
- Maksić, Zvonimir (27555)
Type of work: Nastava na postdiplomskom studiju, PMF
Language: hrvatski
- Type of paper
: Other
Title:
- Authors:
- Maksić, Zvonimir (27555)
- Klasinc, Leo
Type of work: Nastava na postdiplomskom studiju, PMF
Language: hrvatski
- Type of paper
: Other
Title:
- Authors:
- Maksić, Zvonimir (27555)
Type of work: Nastava na postdiplomskom studiju, PMF
Language: hrvatski
- Type of paper
: Other
Title:
- Authors:
- Kovačević, Kreimir (22741)
- Mihalić, Zlatko
Type of work: Nastava na postdiplomskom studiju, PMF
Language: hrvatski
- Type of paper
: Other
Title:
- Authors:
- Maksić, Zvonimir (27555)
- Klasinc, Leo
Type of work: Nastava na dodiplomskom studiju, PMF
Language: hrvatski
- Type of paper
: Other
Title:
- Authors:
- Simeon, V.
- Pavković, D.
- Kovaček, Damir (163343)
Type of work: Nastava na dodiplomskom studiju, PMF
Language: hrvatski
