Zvonimir Maksic
(27555)
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Book chapters |
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Scientific papers in CC
journals |
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1. Despotovic, Ines; Maksic, Zvonimir; Vianello, Robert.
Computational
design of Bronsted neutral organic superbases - [3]iminoradialenes and
quinonimines are important synthetic targets. // New
Journal of Chemistry. 31 (2007) ; 52-62 (journal article). |
2. Vianello, Robert; Peran, Nena; Maksic, Zvonimir.
Hydride
Affinities of Substituted Alkenes: Their Prediction by Density
Functional Calculations and Rationalisation by Triadic Formula.
// European Journal of Organic Chemistry. 4 (2007) ;
526-539 (journal article). |
3. Eckert-Maksic, Mirjana; Vazdar, Mario; Barbatti, Mario; Lischka,
Hans; Maksic, Zvonimir B.
Automerization
reaction of cyclobutadiene and its barrier height - An ab initio
benchmark multireference average-quadratic coupled cluster study.
// Journal of Chemical Physics. 125 (2006) , 6; 064310
(journal article). |
4. Knezevic, Andrea; Maksic, Zvonimir.
The
absolute proton affinity and the second order hyperpolarizability of
some condensed linear aromatics and zetrenes. // New
Journal of Chemistry. 30 (2006) , 2; 215-222 (journal
article). |
5. Kovacevic, Borislav; Maksic, Zvonimir.
High
Basicity of Phosphorus Proton Affinity of
Tris-(tetramethylguanidinyl)phosphine and
Tris-(hexamethyltriaminophosphazenyl)phosphine by the DFT Calculations.
// Chemical Communications. 14 (2006) ; 1524-1526
(journal article). |
6. Kovacevic, Borislav; Maksic, Zvonimir.
High
basicity of tris-(tetramethylguanidinyl)phosphine imide in the gas
phase and acetonitrile - a DFT study. // Tetrahedron Letters.
47 (2006) ; 2553-2555 (journal article).
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7. Maksic, Zvonimir; Baric, Danijela; Muller, Thomas.
Clar's
Sextet Rule Is a Consequence of the Sigma-Electron Framework.
// The Journal of Physical Chemistry A. 110 (2006) ,
33; 10135-10147 (journal article). |
8. Maksic, Zvonimir; Vianello, Robert.
Comment
on the paper "On the Limits of Highest-Occupied Molecular Orbital
Driven Reactions: The Frontier Effective-for-Reaction Molecular Orbital
Concept". // The Journal of Physical Chemistry A. 110
(2006) ; 10651-10652 (comment). |
9. Vianello, Robert; Maksic, Zvonimir.
Triadic
analysis of substituent effects - gas-phase acidity of para-substituted
phenols. // Tetrahedron. 62 (2006) ; 3402-3411
(journal article). |
10. Vianello, Robert; Maskill, Howard; Maksic, Zvonimir.
Basicity
of amines in the gas phase - Analysis of the base-strengthening effect
of an N-trityl group by use of a triadic formula. // European
Journal of Organic Chemistry. 11 (2006) ; 2581-2589
(journal article). |
11. Baric, Danijela; Kovacevic, Borislav; Maksic, Zvonimir; Mueller,
Thomas.
A
Novel Approach in Analyzing Aromaticity by Homo- and Isostructural
Reactions: An Ab Initio Study of Fluorobenzenes. // Journal
of Physical Chemistry A. 109 (2005) , 46; 10594-10606
(journal article). |
12. Baric, Danijela; Maksic, Zvonimir.
On
the origin of Baeyer strain in molecules - an ab initio and DFT analysis.
// Theoretical Chemistry Accounts. 114 (2005) , 1-3;
222-228 (journal article). |
13. Gattin, Zrinka; Kovacevic, Borislav; Maksic, Zvonimir B.
Cooperative
intramolecular hydrogen bonding effect and basicity - An ab initio and
DFT study of the superbasic properties of N-dimethylaminoalkyl-2,
3-diamino-cyclopropeneimines. // European Journal of
Organic Chemistry. - (2005) ; 3206-3213 (journal article). |
14. Kovacevic, Borislav; Rozman, Marko; Klasinc, Leo; Srzic, Dunja;
Maksic, Zvonimir; Yánez, Manuel.
Gas
phase structure of protonated histidine and histidine methyl ester - a
combined experimental mass spectrometry and theoretical ab initio study.
// Journal of Physical Chemistry A. 109 (2005) ;
8329-8335 (journal article). |
15. Mo, Otilia; Yanez, Manuel; Eckert-Maksic, Mirjana; Maksic,
Zvonimir; Alkorta, Ibon; Elguero, Jose.
Periodic
trends in bond dissociation energies. A theoretical study. // Journal
of Physical Chemistry A. 109 (2005) ; 4359-4365 (journal
article). |
16. Raab, Volker; Gauchenova, Ekaterina; Merkoulov, Alexei; Harms,
Klaus; Sundermeyer, Jorg; Kovacevic, Borislav; Maksic, Zvonimir.
1,
8-Bis(hexamethyl-triamino-phosphazenyl)naphthalene, HMPN: A Superbasic
Bisphosphazene "Proton Sponge". // Journal of the American
Chemical Society. 127 (2005) , 45; 15738-15743 (journal
article). |
17. Vianello, Robert; Maksic, Zvonimir.
Acidities
of Azoles in the Gas Phase and in DMSO - An Ab Initio and DFT Study.
// Molecular Physics. 103 (2005) ; 209-219 (journal
article). |
18. Vianello, Robert; Maksic, Zvonimir.
Gas-phase
acidity of para-substituted benzoic acids - a triadic analysis of
substituent effects. // Journal of Physical Organic
Chemistry. 18 (2005) ; 699-705 (journal article). |
19. Vianello, Robert; Maksic, Zvonimir.
Hydride
Affinities of Borane Derivatives: Novel Approach in Determining the
Origin of Lewis Acidity Based on Triadic Formula. // Inorganic
Chemistry. 44 (2005) ; 1095-1102 (journal article). |
20. Vianello, Robert; Maksic, Zvonimir.
Strong
acidity of some polycyclic aromatics annelated to the cyclopentadiene
moiety and their cyano derivatives - A density functional B3LYP study.
// European Journal of Organic Chemistry. 16 (2005) ;
3571-3580 (journal article). |
21. Vianello, Robert; Maksic, Zvonimir.
Extremal
Acidity of Rees Polycyanated Hydrocarbons in the Gas Phase and DMSO - a
Density Functional Study. // Chemical Communications. 27
(2005) ; 3412-3414 (journal article). |
22. Vianello, Robert; Maksic, Zvonimir.
Towards
highly powerful neutral organic superacids - a DFT study of some
polycyano derivatives of planar hydrocarbons. // Tetrahedron.
61 (2005) , 39; 9381-9390 (journal
article). |
23. Vianello, Robert; Maksic, Zvonimir B.
High
acidity of polycyano azatriquinanes - theoretical prediction by the DFT
calculations. // Tetrahedron Letters. 46 (2005)
; 3711-3713 (journal article). |
24. Alkorta, Ibon; Elguero, Jose; Eckert-Maksic, Mirjana; Maksic,
Zvonimir B.
Influence
of the H/F Replacement on the Homoaromaticity of Homotropylium Ion: a
GIAO/DFT Theoretical Study. // Tetrahedron. 60
(2004) ; 2259-2265 (journal article). |
25. Antol, Ivana; Eckert-Maksic, Mirjana; Lischka, Hans; Maksic,
Zvonimir B.
On
the Bond-Stretch Isomerism in Benzo[1, 2:4, 5]dicyclobutadiene System -
An Ab Initio MR-AQCC Study. // ChemPhysChem. 5
(2004) ; 975-981 (journal article). |
26. Baric, Danijela; Maksic, Zvonimir B.; Vianello, Robert.
On
the Atomic Additivity of the Zero Point Vibrational Energy in Molecules.
// Journal of molecular structure: THEOCHEM. 1-3 (2004)
, 672; 201-207 (journal article). |
27. Kovacevic, Borislav; Baric, Danijela; Maksic, Zvonimir B.
Basicity
of Exceedingly Strong Non-ionic Organic Bases in Acetonitrile -
Verkade's Superbase and Some Related Phosphazenes. // New
Journal of Chemistry. 28 (2004) ; 284-288 (journal
article). |
28. Kovacevic, Borislav; Baric, Danijela; Maksic, Zvonimir; Mueller,
Thomas.
Dominant
Role of the Pi Framework in Cyclobutadiene. // Journal of
Physical Chemistry A. 108 (2004) ; 9126-9133 (journal
article). |
29. Kovacevic, Borislav; Baric, Danijela; Maksic, Zvonimir;
Müller, Thomas.
The
Origin of Aromaticity - The Important Role of the Sigma Electrons in
Benzene. // ChemPhysChem. 5 (2004) ; 1352-1364
(journal article). |
30. Maksic, Zvonimir B.; Vianello, Robert.
Tailoring
of Strong Neutral Organic Superacids: DFT-B3LYP Calculations on some
Fulvene Derivatives. // New Journal of Chemistry. 28
(2004) ; 843-846 (journal article). |
31. Maksic, Zvonimir; Vianello, Robert.
Design
of Strong Neutral Organic Superacids: DFT-B3LYP Calculations on some
Isobenzofulvene Derivatives. // European Journal of Organic
Chemistry. 9 (2004) ; 1940-1945 (journal article). |
32. Maksic, Zvonimir; Vianello, Robert.
Extending
Acidity Ladder of Neutral Organic Superacids - A DFT-B3LYP Study of
Deprotonation of Nonacyanofluorene. // Tetrahedron Letters.
45 (2004) ; 8663-8666 (journal article).
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33. Palacios, Alicia; Martin, Fernando; Mo, Otilia; Yanez, Manuel;
Maksic, Zvonimir B.
Stable
Dications Formed by Direct Attachment of Alpha Particles to HCN and HNC.
// Physical Review Letters. 92 (2004) , 13; 001-004
(journal article). |
34. Sleno, Lekha; Kovacevic, Borislav; Maksic, Zvonimir B.; Volmer,
Dietrich A.
Gas-phase
Dissociation Reactions of Protonated Saxitoxin and Neosaxitoxin.
// Journal of the American Society for Mass Spectrometry. 15
(2004) ; 462-477 (journal article). |
35. Vianello, Robert; Kovacevic, Borislav; Ambrozic, Gabriela; Mavri,
Janez; Maksic, Zvonimir.
Hydrogen
Bonding in Complex of Serine With Histidine: Computational and
Spectroscopic Study of Model Compounds. // Chemical Physics
Letters. 400 (2004) ; 117-121 (journal article). |
36. Vianello, Robert; Liebman, Joel F.; Maksic, Zvonimir.
In
Search of Ultrastrong Bronsted Neutral Organic Superacids - A DFT Study
of some Cyclopentadiene Derivatives. // Chemistry-A
European Journal. 10 (2004) ; 5751-5761 (journal article). |
37. Vianello, Robert; Maksic, Zvonimir.
Acidity
of Bronsted CH Acids in DMSO - The Extreme Acidity of
Nonacyanocyclononatetraene. // European Journal of Organic
Chemistry. 24 (2004) ; 5003-5010 (journal article). |
38. Baric, Danijela; Maksic, Zvonimir B.
Nonadditivity
of the Static Correlation Energy of pi-Electrons in Planar Molecules as
a Manifestation of Anti/aromaticity. // Journal of Physical
Organic Chemistry. 16 (2003) , 10; 753-763 (journal
article). |
39. Baric, Danijela; Maksic, Zvonimir B.
Atomic
Additivity of the Correlation Energy in Molecules by the DFT-B3LYP
Scheme. // Journal of Physical Chemistry A. 107
(2003) , 51; 11577-11586 (journal article). |
40. Baric, Danijela; Maksic, Zvonimir B.; Yanez, Manuel.
Atomic
Additivity of the Correlation Energy in Molecules - An Ab Initio MP4
and G3 Study. // Molecular Physics. 101 (2003)
; 1377-1387 (journal article). |
41. Despotovic, Ines; Eckert-Maksic, Mirjana; Maksic, Zvonimir B.;
Smith, David M.
In
Pursuit of the Elusive Bond-stretch Isomers by Ab Initio Methods -
Benzocyclobutadiene, Benzo[1, 2:4, 5]dicyclobutadiene and Some Related
Substituted Systems. // Journal of Physical Chemistry A.
107 (2003) , 48; 10396-10405 (journal
article). |
42. Kovacevic, Borislav; Maksic, Zvonimir B.; Primorac, Miljenko.
Acidity
of Substituted Benzenes - An Ab Initio Study of the Influence of
Methoxy, Trifluoromethyl and Trifluoromethoxy Groups by Novel
Trichotomy Formula. // European Journal of Organic Chemistry.
19 (2003) , 18; 3777-3783 (journal
article). |
43. Raab, Volker; Harms, Klaus; Sundermeyer, Jorg; Kovacevic, Borislav;
Maksic, Zvonimir B.
1,
8-Bis(dimethylethyleneguanidino)naphthalene, DMEGN: Tailoring the
Basicity of Bisguanidine "Proton Sponges" by Experiment and Theory.
// Journal of Organic Chemistry. 68 (2003) , 23;
8790-8797 (journal article). |
44. Vianello, Robert; Maksic, Zvonimir B.
A
Combined Ab Initio and Density Functional Study of the Electronic
Structure of Thymine and 2-Thiothymine Radicals. // Collection
of Czechoslovak Chemical Communications. 68 (2003) , 12;
2322-2334 (journal article). |
45. Baric, Danijela; Maksic, Zvonimir B.
The
Additivity of the Correlation Energy in Organic 3D Molecules.
// Journal of Physical Chemistry A. 106 (2002) , 8;
1612-1618 (journal article). |
46. Kovacevic, Borislav; Glasovac, Zoran; Maksic, Zvonimir B.
The
Intramolecular Hydrogen Bond and Intrinsic Proton Affinity of Neutral
Organic Molecule: N, N', N''-tris(3-aminopropyl)guanidine and Some
Related Systems. // Journal of Physical Organic Chemistry.
15 (2002) , 11; 765-774 (journal
article). |
47. Kovacevic, Borislav; Liebman, Joel F.; Maksic, Zvonimir B.
Nibbering's
C7H7N: an ab initio study of the structure and electronic properties of
benzaldimine and its protonated ion. // Journal of Chemical
Society Perkin Trans 2. 9 (2002) , -; 1544-1548 (journal
article). |
48. Kovacevic, Borislav; Maksic, Zvonimir B.
The
Proton Affinity of the Superbase 1,
8-Bis(tetramethylguanidino)naphthalene and Some Related Compounds - A
Theoretical Study. // Chemistry - A European Journal. 8
(2002) , 7; 1694-1702 (journal article). |
49. Kovacevic, Borislav; Maksic, Zvonimir B.; Vianello, Robert;
Primorac, Miljenko.
Computer
Aided Design of Organic Superbases - The Role of Intramolecular
Hydrogen Bonding. // New Journal of Chemistry. 26
(2002) ; 1329-1334 (journal article). |
50. Maksic, Zvonimir B.; Glasovac, Zoran; Despotovic, Ines.
Predicted
high proton affinity of poly-2, 5-dihydropyrrolimines-the aromatic
domino effect. // Journal of Physical Organic Chemistry.
15 (2002) , 8; 499-508 (journal
article). |
51. Maksic, Zvonimir B.; Vianello, Robert.
Quest
for the Origin of Basicity: Initial vs. Final State Effect in Neutral
Nitrogen Bases. // Journal of Physical Chemistry A. 106
(2002) ; 419-430 (journal article). |
52. Maksic, Zvonimir B.; Vianello, Robert.
Anionic
vs. Neutral Protonation - An Ab Initio Analysis with a Triadic Formula.
// ChemPhysChem. 3 (2002) , 8; 696-700 (journal
article). |
53. Maksic, Zvonimir B.; Vianello, Robert.
How
Good is Koopmans' Approximation? - G2(MP2) Study of the Vertical and
Adiabatic Ionization Potentials of Some Small Molecules. // Journal
of Physical Chemistry A. 106 (2002) ; 6515-6520 (journal
article). |
54. Smith, David M.; Maksic, Zvonimir B.; Maskill, Howard.
Designing
Aryl Cations for Direct Observation in Solution: Ab Initio MO
Calculations of UV Spectra. // Journal of the Chemical
Society-Perkin Tansactions 2. 5 (2002) , -; 906-913
(journal article). |
55. Vianello, Robert; Kovacevic, Borislav; Maksic, Zvonimir B.
In
Search for Neutral Organic Superbases - Iminopolyenes and Their Amino
Derivatives. // New Journal of Chemistry. 26
(2002) ; 1324-1328 (journal article). |
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Invited lectures |
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1. Kovacevic, Borislav; Maksic, Zvonimir B.
Computational
Design of Highly Potent Organic Superbases // NIC Symposium
2004 / Wolf, Dietrich ; Muenster, Gernot ; Kremer, Manfred,
editor(s).
Juelich, Njemacka : NIC-Directors, Research Centre Juelich, 2004. 71-80
(invited talk). |
2. Maksic, Zvonimir.
Design
of Neutral Organic Superbases and Superacids Ex Machina // Sazeci
= Abstracts / XVIII. hrvatski skup kemicara i kemijskih inzenjera /
Zrncevic, Stanka, editor(s).
Zagreb : Hrvatsko drustvo kemijskih inzenjera i tehnologa : Hrvatsko
kemijsko drustvo : Hinus, 2003. (invited talk). |
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Abstracts in Book of abstracts and
unpublished papers |
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1. Eckert-Maksic, Mirjana; Vazdar, Mario; Barbatti, Mario; Lischka,
Hans; Maksic, Zvonimir B.
Automerization
of Cyclobutadiene and its Barrier Height-An Ab Initio Study // 3rd
Meeting of the COST working group D26/0014/03 INTRINSIC REACTIVITY OF
NEW MOLECULAR MATERIALS / Eckert-Maksic, Mirjana, editor(s).
Zagreb : Institut Rudjer Boskovic, 2006. (abstract). |
2. Vianello, Robert; Maksic, Zvonimir.
The
structure and acidity of 20 alpha-amino acids in the gas-phas
// XIX. hrvatski skup kemicara i kemijskih inzenjera - sazeci.
(abstract). |
3. Eckert-Maksic, Mirjana; Vazdar, Mario; Barbatti, Mario; Lischka,
Hans; Maksic, Zvonimir.
Automerization
of Cyclobutadiene and its Barrier Height-An Ab Initio Study // 10th
European Symposium on Organic Reactivity, Book of Abstracts /
Speranza, Maurizio, editor(s).
Rome, Italy, 2005. 192 (abstract). |
4. Kovacevic, Borislav; Maksic, Zvonimir B.
Design
of organic superbases - The influence of hydrogen bond // 2nd
Central European Symposium on Theoretical Chemistry.
Nove Hrady, Ceska (abstract). |
5. Baric, Danijela; Maksic, Zvonimir.
Additivity
of the Correlation Energy in Some 3D Organic Molecules // XVIII.
Hrvatski skup kemicara i kemijskih inzenjera - sazeci / Zrncevic,
Stanka ; Zrncic, Hrvoje, editor(s).
Zagreb : HDKI-HKD-HINUS, 2003. (abstract). |
6. Baric, Danijela; Maksic, Zvonimir B.
Nonadditivity
of the Static Correlation Energy of pi-Electrons in Planar Molecules as
a Manifestation of Anti/Aromaticity // 2nd Central European
Symposium on Theoretical Chemistry.
Nove Hrady, Ceska, 2003. (abstract). |
7. Baric, Danijela; Maksic, Zvonimir B.; Yanez, Manuel.
Atomic
Additivity of the Correlation Energy in Molecules - An ab initio MP(n)
and G3 Study // XIth International Congress of Quantum
Chemistry 2003, Program and Abstracts.
Bonn, Njemacka, 2003. (abstract). |
8. Kovacevic, Borislav; Glasovac, Zoran; Maksic, Zvonimir.
The
Intramolecular Hydrogen Bond and Intrinsic Proton Affinity of N, N’ ;
N’ ; -tris(3-aminopropyl)guanidine and Some Related Systems // XVIII.
Hrvatski skup kemicara i kemijskih inzenjera : sazeci / Zrncevic,
Stanka ; Zrncic, Hrvoje, editor(s).
Zagreb : HDKI-HKD-HINUS, 2003. (abstract). |
9. Kovacevic, Borislav; Maksic, Zvonimir B.; Vianello, Robert.
Design
of Organic Superbases and Superacids in silico // XIth
International Congress of Quantum Chemistry 2003, Program and Abstracts.
Bonn, 2003. A86 (abstract). |
10. Maksic, Zvonimir B.; Vianello, Robert.
Design
of Neutral Organic Superacids by Computational Quantum Chemistry
// 12th Central European Symposium on Theoretical Chemistry.
Nove Hrady, 2003. (abstract). |
11. Maksic, Zvonimir; Vianello, Robert.
Tailoring
Neutral Organic Superacids by Computational Quantum Chemistry - The
Aromatic Effect // XVIII. Hrvatski skup kemicara i
kemijskih inzenjera - sazeci / Zrncevic, Stanka ; Zrncic, Hrvoje,
editor(s).
Zagreb : HDKI-HKD-HINUS, 2003. (abstract). |
12. Maksic, Zvonimir; Vianello, Robert.
How
Good is Koopmans' Approximation? - G2(MP2) Study of the Vertical and
Adiabatic Ionization Potentials of Some Small Molecules // 6th
World Congress of Theoretically Oriented Chemists WATOC 2002.
Lugano, 2002. (abstract). |
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Other papers |
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Mentoring |
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1. Baric, Danijela.
Aditivnost
energije korelacije elektrona organskih molekula / doctoral
thesis.
Zagreb : PMF, 16.07. 2003, 69 pages. Mentor: Maksic, Zvonimir. |
2. Vianello, Robert.
Interakcije
Lewisovih kiselina i baza / doctoral thesis.
Zagreb : Prirodoslovno-matematicki fakultet, 05.11. 2003, 105 pages.
Mentor: Maksic, Zvonimir. |
3. Baric, Danijela.
Korelacijska
energija pi elektrona planarnih molekula / master thesis.
Zagreb : Prirodoslovno-matematicki fakultet, 24. 12. 2002., 60 pages.
Mentor: Maksic, Zvonimir. |
4. Despotovic, Ines.
Struktura
i svojstva nekih polibenzenoidnih sustava / doctoral thesis.
Zagreb : Prirodoslovno-matematicki fakultet, 16.12. 2002, 77 pages.
Mentor: Maksic, Zvonimir. |
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