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Front Cover Pages
(str.0-0)
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English
pdf223.94 KB
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Redaction
Other
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Graphical Abstracts and Contents
(str.CVII-CXV)
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English
pdf7.7 MB
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Redaction
Index
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Editorial
(str.CXVII-CXVII)
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English
pdf56.17 KB
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Davor Margetić, Robert Vianello
Editorial
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Scientific Journey of Zvonimir Maksić
(str.CXIX-CXXXI)
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English
pdf1.23 MB
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Davor Margetić, Robert Vianello
Curriculum vitae
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Acidity Enhancement of the Cyclopentadiene Ring by PH2 and
AsH2 Substitution
(str.1-6)
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English
pdf2.58 MB
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Marcela Hurtado, Otilia Mó, Manuel Yáñez, Jean-Claude Guillemin
Original scientific paper
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Gaseous [CnH2n+1+ ... 1,3-Diphenylpropane] Ion/Neutral Complexes Containing Alkyl Cations of Different Acidities and Hydride Ion Affinities
(str.7-19)
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English
pdf5.14 MB
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Carsten Matthias, Dietmar Kuck
Original scientific paper
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Predicting the Acidities of Substituted Phenols Using Electrostatic Potential at Nuclei
(str.21-25)
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English
pdf563.76 KB
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Maria Dimitrova, Boris Galabov
Original scientific paper
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Acidifying Effect of an N-Oxide Group – A Useful Motif in Enhancing
Acidity towards Superacidic Values
(str.27-39)
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English
pdf1.93 MB
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Robert Vianello
Original scientific paper
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Neutral Intramolecular Hydrogen-Bonded Bases
(str.41-45)
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English
pdf1.34 MB
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Zhixin Tian, Alireza Fattahi, Lev Lis, Steven R. Kass
Original scientific paper
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Gas-phase Basicity of Glycine
(str.47-61)
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English
pdf2.7 MB
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Guy Bouchouxa, Ru Xuan Chia
Original scientific paper
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Proton Affinities of Didehydroporphyrin and Subporphyrin in Ground
and Excited States Obtained by Quantum Chemical Calculations
(str.63-70)
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English
pdf2.22 MB
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Zoran Glasovac, Mario Vazdar, Davor Margetić
Original scientific paper
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Proton and Lithium Cation Binding to Some β-Dicarbonyl Compounds.
A Theoretical Study
(str.71-77)
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English
pdf3.62 MB
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Peeter Burk, Kristo Taul, Jaana Tammiku-Taul
Original scientific paper
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Assembling Screws: Large Preference for the Homochiral Combination
in the Proton-Bound Dimers of 1-Aza[6]helicene in the Gas Phase
(str.79-86)
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English
pdf3.74 MB
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Jiří Míšek, Miloš Tichý, Irena G. Stará, Ivo Starý, Jana Roithová, Detlef Schröder
Original scientific paper
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Proton Transfer Chemistry in the Gas Phase. Is a Spontaneous 'Neutralization' Reaction a Myth or a Reality?
(str.87-103)
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English
pdf6.01 MB
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Ewa D. Raczyńska, Jean-François Gal, Pierre-Charles Maria, Małgorzata Szeląg
Original scientific paper
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Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations
(str.105-114)
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English
pdf4.08 MB
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Adélia J. A. Aquino, Felix Plasser, Mario Barbatti, Hans Lischka
Original scientific paper
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DFT Studies on Molecular and Electronic Structures of Cationic Carbene Complexes [L2(η5-C5H5)Fe=CR5]+ (L = CO, PH3, dhpe, PPh3; R = H, F, CH3)
(str.115-127)
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English
pdf6.44 MB
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Isabella Hyla-Kryspin, Christian Mück-Lichtenfeld, Stefan Grimme
Original scientific paper
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Theoretical Study of Doubly Charged [X(H2O)] and [X(NH3)] (X = Si, Ge, Sn, Pb) Molecular Ions
(str.129-137)
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English
pdf6.42 MB
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Pablo López-Tarifa, Fernando Martín, Manuel Yáñez, Manuel Alcamí
Original scientific paper
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Substituent Constants (σp−) of the Rotated Nitro Group. The Interplay Between the Substituent Effect of a Rotated −NO2 Group and H-Bonds Affecting π-Electron Delocalization in 4-Nitrophenol and 4-Nitrophenolate Complexes: a B3LYP/6-311+G** Study
(str.139-147)
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English
pdf4.3 MB
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Michał A. Dobrowolski, Tadeusz M. Krygowski, Michał K. Cyrański
Original scientific paper
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Substituent Effects on B−N Bonding and Coupling Constants in Fivemembered Rings N3B2H4X and N2B3H4X, for X = H, F, and Li
(str.149-155)
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English
pdf4.74 MB
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Janet E. Del Bene, Otilia Mó, Manuel Yáñez
Original scientific paper
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Reformulating the Woodward-Hoffmann Rules in a Conceptual Density Functional Theory Context: the Case of Sigmatropic Reactions
(str.157-164)
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English
pdf4.05 MB
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Nick Sablon, Frank de Proft, Paul Geerlings
Original scientific paper
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The Energetics of Halogenated Ethylenes (Ethynes) and 1,3-Butadienes (Butadiynes): A Computational and Conceptual Study of Substituent Effects and “Dimerization”
(str.165-172)
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English
pdf3.37 MB
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Carol A. Deakyne, Lawrence H. Warfel IV, Haunani M. Thomas, Dhananjaya Nauduri, Toyosi Esther A. Ajibowo, Nicole J. Carbonaro, Alec G. Simpson, Joel F. Liebman
Original scientific paper
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Barriers about Double Carbon-Nitrogen Bond in Imine Derivatives
(Aldimines, Oximes, Hydrazones, Azines)
(str.173-183)
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English
pdf3.41 MB
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Fernando Blanco, Ibon Alkorta, José Elguero
Original scientific paper
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Covalent Character of Hydrogen Bonds Enhanced by π-Electron Delocalization
(str.185-192)
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English
pdf2.96 MB
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Sławomir Janusz Grabowski
Original scientific paper
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Bonding, Reactivity and Aromaticity in Some Beryllocene Derivatives
(str.193-205)
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English
pdf17.19 MB
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Soma Duley, Puja Goyal, Santanab Giri, Pratim Kumar Chattaraj
Original scientific paper
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Heptacarbonyldiosmium and Hexacarbonyldiosmium: Two Highly Unsaturated Binuclear Osmium Carbonyls
(str.207-218)
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English
pdf9.4 MB
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Bing Xu, Qian-Shu Li, Yaoming Xie, Bruce King, Henry F. Schaefer III
Original scientific paper
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The Effects of N-Heterocyclic Ligands on the Nature of the Ru–(NO) Bond in Ruthenium Tetraammine Nitrosyl Complexes
(str.219-232)
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English
pdf3.82 MB
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Giovanni F. Caramori, Gernot Frenking
Original scientific paper
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Comparison of Gold Bonding with Mercury Bonding
(str.233-243)
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English
pdf10.72 MB
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Elfi Kraka, Michael Filatov, Dieter Cremer
Original scientific paper
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On the Magnetic Exchange Parameter for an O−Cu−Cu−O Component of CuII Carboxylate Dimers
(str.245-251)
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English
pdf2.52 MB
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Richard D. Harcourt
Original scientific paper
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Dipole Polarizabilities of Fluorinated Hydrocarbons
(str.253-259)
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English
pdf1.58 MB
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Ladislav Éhn, Ivan Černušák, Pavel Neogrády
Original scientific paper
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On the Angular Independence of Sets of Atomic Orbitals
(str.261-265)
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English
pdf1.18 MB
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Joel F. Liebman, Zelek S. Herman
Original scientific paper
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Molecular Surfaces, van der Waals Radii and Electrostatic Potentials in Relation to Noncovalent Interactions
(str.267-275)
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English
pdf13.79 MB
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Jane S. Murray, Peter Politzer
Original scientific paper
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Theoretical Aspects of Molecular Recognition
(str.277-282)
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English
pdf3.28 MB
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Veronika Harmat, Gábor Náray-Szabó
Original scientific paper
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The Importance of Step Control in Optimization Methods
(str.283-290)
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English
pdf3.39 MB
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Jorge M. del Campo, Andreas M. Köster
Original scientific paper
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Solvent Effects on the Stereoselectivity of Reaction of Methyl Acrylate,
Methyl Methacrylate and Methyl trans-Crotonate with Cyclopentadiene: A Computational Study
(str.291-298)
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English
pdf1.34 MB
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Manoj K. Kesharwani, Bishwajit Ganguly
Original scientific paper
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Amlodipine Benzenesulfonate: A Mechanistic Investigation of Its Industrial Preparation via Detritylation of N-tritylamlodipine and Related NMR Studies
(str.299-309)
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English
pdf11.01 MB
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Borut Furlan, Simona Golič Grdadolnik, Stanko Hočevar, Darko Kocjan, Janez Levec, Howard Maskill, Hana Navrátilová, Jiří Pospíšil, Milan Potáček, Uroš Urleb, Janko Žmitek
Original scientific paper
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Predictions of Toxicity to Chlorella vulgaris and the Use of Momentum-space Descriptors
(str.311-316)
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English
pdf2.22 MB
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Jabir H. A. Al-Fahemi, David L. Cooper, Neil L. Allan
Original scientific paper
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Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity
(str.317-322)
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English
pdf2.58 MB
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Mojca Kržan, Janez Mavri
Original scientific paper
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High Resistance Compensation Method for Surface Potential Measurement
(str.323-327)
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English
pdf3.18 MB
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Nikola Kallay, Tajana Preočanin, Atiđa Selmani, Filip Šupljika, Ivan Leniček
Original scientific paper
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Analysis of Summer 2006 Ozone Pollution in Zagreb
(str.329-335)
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English
pdf11.27 MB
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Gordana Pehnec, Leo Klasinc, Glenda Šorgo, Vladimira Vađić
Original scientific paper
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Review of the book Living Heritage of Vladimir Prelog, by M. Kaštelan-Macan
(str.A1-A1)
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English
pdf832.94 KB
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Nenad Trinajstić
Book Review
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Instructions to Authors
(str.A2-A2)
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English
pdf1.02 MB
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Redaction
Other
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Annual subscription rates
(str.A3-A3)
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English
pdf35.06 KB
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Redaction
Other
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Advertisment PLIVA, Zagreb
(str.A4-A4)
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English
pdf1.73 MB
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Other
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Advertisment GlaxoSmithKline, Zagreb
(str.A5-A5)
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English
pdf1.73 MB
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Other
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