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Filippin-Monteiro Fabíola B., Biavatti Maique W.
Molecules. 2023 28(3). p.1243
Synthesis and structural characterization of mixed halide–N,N-diethylcarbamates of group 4 metals, including a case of unusual tetrahydrofuran activation
Bortoluzzi Marco,
Bresciani Giulio,
Marchetti Fabio,
Pampaloni Guido, Zacchini Stefano
New Journal of Chemistry. 2017 41(4). p.1781
AB INITIO QUANTUM CHEMICAL AND MIXED QUANTUM MECHANICS/MOLECULAR MECHANICS (QM/MM) METHODS FOR STUDYING ENZYMATIC CATALYSIS
Friesner Richard A., Guallar Victor
Annual Review of Physical Chemistry. 2005 56(1). p.389
Femtosecond dynamics and coherence of ionic retro-Diels–Alder reactions
Li Shuai,
Jochim Bethany,
Jackson James E., Dantus Marcos
The Journal of Chemical Physics. 2021 155(4).
Synthesis of a highly reactive form of WO2Cl2, its conversion into nanocrystalline mono-hydrated WO3and coordination compounds with tetramethylurea
Bortoluzzi Marco,
Evangelisti Claudio,
Marchetti Fabio,
Pampaloni Guido,
Piccinelli Fabio, Zacchini Stefano
Dalton Transactions. 2016 45(39). p.15342
Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline l-alanine
Williams Robert W.,
Schlücker Sebastian, Hudson Bruce S.
Chemical Physics. 2008 343(1). p.1
Coordination Compounds of Niobium(IV) Oxide Dihalides Including the Synthesis and the Crystallographic Characterization of NHC Complexes
Bortoluzzi Marco,
Ferretti Eleonora,
Marchetti Fabio,
Pampaloni Guido,
Pinzino Calogero, Zacchini Stefano
Inorganic Chemistry. 2016 55(9). p.4173
Neomacrophorin I, II, and III, novel drimenyl cyclohexanes with hydroxylated butanoates from Trichoderma sp. 1212-03
Hirose Akane,
Maeda Hayato,
Tonouchi Akio,
Nehira Tatsuo, Hashimoto Masaru
Tetrahedron. 2014 70(7). p.1458
From molecular dynamics to quantum mechanics of misfolded proteins and amyloid-like macroaggregates applied to neurodegenerative diseases
Gillet Jean-Numa
Journal of Molecular Graphics and Modelling. 2022 110 p.108046
Achaetolide-II isolated from Helminthosporium velutinum TS28
Arayama Miki,
Maeda Hayato,
Tanaka Kazuaki,
Takada Noboru,
Nehira Tatsuo, Hashimoto Masaru
Tetrahedron. 2015 71(41). p.7900
Experimental and Theoretical Investigations of an Electrochromic Azobenzene and 3,4‐Ethylenedioxythiophene‐based Electrochemically Formed Polymeric Semiconductor
Gicevicius Mindaugas,
Bagdziunas Gintautas,
Abduloglu Yasin,
Ramanaviciene Almira,
Gumusay Ogun,
Ak Metin,
Soganci Tugba, Ramanavicius Arunas
ChemPhysChem. 2018 19(20). p.2735
Infrared Fingerprint Engineering: A Molecular‐Design Approach to Long‐Wave Infrared Transparency with Polymeric Materials
Kleine Tristan S.,
Lee Taeheon,
Carothers Kyle J.,
Hamilton Meghan O.,
Anderson Laura E.,
Ruiz Diaz Liliana,
Lyons Nicholas P.,
Coasey Keith R.,
Parker Wallace O.,
Borghi Ludovico,
Mackay Michael E.,
Char Kookheon,
Glass Richard S.,
Lichtenberger Dennis L.,
Norwood Robert A., Pyun Jeffrey
Angewandte Chemie International Edition. 2019 58(49). p.17656
Iron(III) N,N‐Dialkylcarbamate‐Catalyzed Formation of Cyclic Carbonates from CO2 and Epoxides under Ambient Conditions by Dynamic CO2 Trapping as Carbamato Ligands
Bresciani Giulio,
Bortoluzzi Marco,
Marchetti Fabio, Pampaloni Guido
ChemSusChem. 2018 11(16). p.2737
Synthesis and characterization of yttrium, europium, terbium and dysprosium complexes containing a novel type of triazolyl–oxazoline ligand
Scrivanti Alberto,
Bortoluzzi Marco,
Sole Roberto, Beghetto Valentina
Chemical Papers. 2018 72(4). p.799
Analytical solutions and Herzberg's energy level for modified shifted morse molecular system
Onate C.A.,
Okon I.B.,
Bankole D.T.,
Egharevba G.O.,
Oluwayemi M.O., Owolabi J.A.
Heliyon. 2023 9(2). p.e13526
Mononuclear and heterodinuclear phenanthrolinedione complexes of d- and f-block elements‡
Bortoluzzi Marco,
Battistel Dario,
Albertin Gabriele,
Daniele Salvatore,
Enrichi Francesco, Rumonato Riccardo
Chemical Papers. 2016 70(1).
Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins
Hanson-Heine Magnus W. D.,
Wriglesworth Alisdair,
Uroos Maliha,
Calladine James A.,
Murphy Thomas S.,
Hamilton Michelle,
Clark Ian P.,
Towrie Michael,
Dowden James,
Besley Nicholas A., George Michael W.
The Journal of Chemical Physics. 2015 142(15).
The chlorinating behaviour of WCl6 towards α-aminoacids
Bortoluzzi Marco,
Marchetti Fabio,
Murrali Maria Grazia,
Pampaloni Guido, Zacchini Stefano
Dalton Transactions. 2015 44(18). p.8729
Comprehensive Survey of the Structures of C4, C4−, and C4+ Clusters
Wang Zerong Daniel, Withey Paul A.
ChemistrySelect. 2018 3(47). p.13355
Structural characterization of α-amino acid complexes of molybdates: a spectroscopic and DFT study
Biancalana Lorenzo,
Bortoluzzi Marco,
Forte Claudia,
Marchetti Fabio, Pampaloni Guido
RSC Advances. 2015 5(12). p.9010
An Evaluation of Harmonic Vibrational Frequency Scale Factors
Merrick Jeffrey P.,
Moran Damian, Radom Leo
The Journal of Physical Chemistry A. 2007 111(45). p.11683
Preparation of pyranylidene complexes of ruthenium
Albertin Gabriele,
Antoniutti Stefano,
Bortoluzzi Marco,
Botter Alessandra, Castro Jesús
Dalton Transactions. 2015 44(16). p.7411
Oxido-molybdenum complexes obtained by Cl/O interchange between MoCl5 and carboxylic acids: a crystallographic, spectroscopic and computational study
Bortoluzzi Marco,
Marchetti Fabio,
Pampaloni Guido, Zacchini Stefano
Dalton Trans.. 2014 43(43). p.16416
Theoretical spectroscopy of floppy peptides at room temperature. A DFTMD perspective: gas and aqueous phase
Gaigeot Marie-Pierre
Physical Chemistry Chemical Physics. 2010 12(14). p.3336
Syntheses of [Pt6(CO)8(SnCl2)(SnCl3)4]4– and [Pt6(CO)8(SnCl2)(SnCl3)2(PPh3)2]2– Platinum–Carbonyl Clusters Decorated by SnII Fragments
Bortoluzzi Marco,
Ceriotti Alessandro,
Cesari Cristiana,
Ciabatti Iacopo,
Della Pergola Roberto,
Femoni Cristina,
Iapalucci Maria Carmela,
Storione Alba, Zacchini Stefano
European Journal of Inorganic Chemistry. 2016 2016(24). p.3939
Molecular Descriptors—Spectral Property Relations for Characterizing Molecular Interactions in Binary and Ternary Solutions, Excited State Dipole Moment Estimation
Dorohoi Dana Ortansa,
Gosav Steluta,
Moroșanu Ana Cezarina,
Dimitriu Dan Gheorghe,
Apreotesei Gabriela, Gosav Teodora
Symmetry. 2023 15(11). p.2075
Intelligent interpretation of the astronomical UIE bands: the spectra similarity
Sadjadi SeyedAbdolreza,
Hsia Chih-Hao,
Ma Firman, Ma Silky
Fullerenes, Nanotubes and Carbon Nanostructures. 2023 31(6). p.489
Theoretical calculation of oxygen equilibrium isotope fractionation factors involving various NO molecules, OH, and H2O and its implications for isotope variations in atmospheric nitrate
Walters Wendell W., Michalski Greg
Geochimica et Cosmochimica Acta. 2016 191 p.89
Combined solvatochromism and quantum mechanical computations in study regarding the solute-solvent interactions in solutions of some azo-derivatives
Babusca Daniela,
Morosanu Cezarina Ana,
Dimitriu Dan Gheorghe,
Cheptea Corina, Dorohoi Dana-Ortansa
Molecular Crystals and Liquid Crystals. 2022 747(1). p.103
Bromination and Accompanying Rearrangement of the Polycyclic Oxetane 2,4-Oxytwistane
Rosenberg Murray G.,
Billing Peter,
Brecker Lothar, Brinker Udo H.
The Journal of Organic Chemistry. 2014 79(18). p.8786
Identification of isotopomers in natural abundance using two dimensional laser induced fluorescence: S1–S0 spectral shifts for the four 13C isotopomers of fluorobenzene
Gascooke Jason R., Lawrance Warren D.
Chemical Physics Letters. 2013 555 p.38
Iminium substituent directs cyanide and hydride additions to triiron vinyliminium complexes
Schoch Silvia,
Bresciani Giulio,
Saviozzi Chiara,
Funaioli Tiziana,
Bortoluzzi Marco,
Pampaloni Guido, Marchetti Fabio
New Journal of Chemistry. 2023 47(18). p.8828
The reactions of α-amino acids and α-amino acid esters with high valent transition metal halides: synthesis of coordination complexes, activation processes and stabilization of α-ammonium acylchloride cations
Biancalana Lorenzo,
Bortoluzzi Marco,
Ferretti Eleonora,
Hayatifar Mohammad,
Marchetti Fabio,
Pampaloni Guido, Zacchini Stefano
RSC Advances. 2017 7(17). p.10158
Synthesis of di- and tetranuclear oxido-molybdenum(v) complexes containing p-toluenesulfonates as ligands: a joint spectroscopic, crystallographic and computational study
Bortoluzzi Marco,
Hayatifar Mohammad,
Marchetti Fabio,
Pampaloni Guido, Zacchini Stefano
Dalton Transactions. 2014 43(26). p.10157
Choosing an appropriate model chemistry in a big data context: Application to dative bonding
Almas Qammar L.,
Keefe Benjamin L.,
Profitt Trevor, Pearson Jason K.
Computational and Theoretical Chemistry. 2016 1085 p.46
Spectral methods to estimate the strength of intermolecular interactions in liquids
Dimitriu Mihaela,
Babusca Daniela,
Angheluta Ecaterina,
Dorohoi Dana Ortansa, Dimitriu Dan Gheorghe
Molecular Crystals and Liquid Crystals. 2022 747(1). p.91
Calculating excited state properties using Kohn-Sham density functional theory
Hanson-Heine Magnus W. D.,
George Michael W., Besley Nicholas A.
The Journal of Chemical Physics. 2013 138(6).
Different outcomes in the reactions of WCl6 with carboxylic acids
Bortoluzzi Marco,
Guarra Federica,
Marchetti Fabio,
Pampaloni Guido, Zacchini Stefano
Polyhedron. 2015 99 p.141
Measuring molecular force fields: Terahertz, inelastic neutron scattering, Raman, FTIR, DFT, and BOMD molecular dynamics of solid l-serine
Williams Robert W., Heilweil Edwin J.
Chemical Physics. 2010 373(3). p.251
Solvatochromic and Computational Study of Some Cycloimmonium Ylids
Babusca Daniela,
Vleoanga Andrei, Dorohoi Dana Ortansa
Liquids. 2024 4(1). p.171
Revisitation of the PCl5-chlorination reaction of α-amino acids: Spectroscopic and DFT insights, and synthesis of the L-proline-derived 2,5-diketopiperazine
Bortoluzzi Marco,
Marchetti Fabio,
Murrali Maria Grazia, Pampaloni Guido
Inorganica Chimica Acta. 2015 427 p.150
Synthesis, characterization and catalytic activity of novel ruthenium complexes bearing NNN click based ligands
Sole Roberto,
Bortoluzzi Marco,
Spannenberg Anke,
Tin Sergey,
Beghetto Valentina, de Vries Johannes G.
Dalton Transactions. 2019 48(36). p.13580
Reactivity of vinylidene complexes of ruthenium with hydrazines and hydroxylamines
Albertin Gabriele,
Antoniutti Stefano,
Bortoluzzi Marco,
Botter Alessandra, Castro Jesús
Dalton Transactions. 2015 44(7). p.3439
Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfaces
Carter-Fenk Kimberly A.,
Carter-Fenk Kevin,
Fiamingo Michelle E.,
Allen Heather C., Herbert John M.
Chemical Science. 2021 12(24). p.8320
Intermolecular Interactions in Binary and Ternary Solutions of a Zwitterionic Compound Studied by Solvatochromism
Dorohoi Dana Ortansa,
Creanga Dorina Emilia, Dimitriu Dan Gheorghe
Symmetry. 2023 15(2). p.563
Preparation of diazoalkane complexes of iron(ii)
Albertin Gabriele,
Antoniutti Stefano,
Bortoluzzi Marco,
Botter Alessandra,
Castro Jesús, Sibilla Francesca
RSC Advances. 2016 6(100). p.97650
Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear Models
Sibaev Marat, Crittenden Deborah L.
The Journal of Physical Chemistry A. 2015 119(52). p.13107
1,3-Dimethyl-2-phenyl-1,3-diazaphospholidine-2-oxide as ligand for the preparation of luminescent lanthanide complexes
Bortoluzzi Marco, Gobbo Alberto
Journal of Coordination Chemistry. 2019 72(9). p.1524
Chemical constituents from Paliavana tenuiflora Mansf. (Gesneriaceae)
Sales Kaio Aragão,
Ferreira da Silva Evandro,
Ramalho de Figueiredo Pedro Thiago,
Carlos de O. Costa Vicente,
Scotti Marcus Tullius,
de Fátima Agra Maria,
Tavares Josean Fechine, Sobral da Silva Marcelo
Biochemical Systematics and Ecology. 2018 80 p.76
Binding, and thermodynamics of β-cyclodextrin inclusion complexes with some coumarin laser dyes and coumarin-based enzyme substrates: a simulation study
Abdel-Mottaleb M. S. A.,
Hamed E.,
Saif M., Hafez Hoda S.
Journal of Inclusion Phenomena and Macrocyclic Chemistry. 2018 92(3-4). p.319
Dynamics & Spectroscopy with Neutrons—Recent Developments & Emerging Opportunities
Drużbicki Kacper,
Gaboardi Mattia, Fernandez-Alonso Felix
Polymers. 2021 13(9). p.1440
New heteroscorpionate lanthanide complexes for ring-opening polymerisation of ɛ-caprolactone and rac-lactide‡
Scrivanti Alberto,
Bortoluzzi Marco, Gatto Mattia
Chemical Papers. 2016 70(1).
A new labdane diterpene from the aerial segments of Leptohyptis macrostachys (L'Hérit.) Harley & J.F.B. Pastore
Cavalcanti Andreza B.S.,
de Figueiredo Pedro T.R.,
Veloso Carlos A.G.,
Rodrigues Gabriela C.S.,
dos S. Maia Mayara,
Monteiro Alex France Messias,
Rodrigues Valnês S.,
Castelo-Branco Ana P.O.T.,
de F. Agra Maria,
Filho Raimundo B.,
da Silva Marcelo S.,
Tavares Josean F.,
de O. Costa Vicente C.,
Scotti Luciana, Scotti Marcus T.
Phytochemistry Letters. 2021 43 p.117
Yttrium and lanthanide complexes of β-dialdehydes: synthesis, characterization, luminescence and electrochemistry of coordination compounds with the conjugate base of bromomalonaldehyde
Bortoluzzi Marco,
Battistel Dario,
Roppa Stefania,
Daniele Salvatore,
Perosa Alvise, Enrichi Francesco
Dalton Transactions. 2014 43(24). p.9303
Vanadium(v) oxoanions in basic water solution: a simple oxidative system for the one pot selective conversion ofl-proline to pyrroline-2-carboxylate
Biancalana Lorenzo,
Tuci Giada,
Piccinelli Fabio,
Marchetti Fabio,
Bortoluzzi Marco, Pampaloni Guido
Dalton Transactions. 2017 46(43). p.15059
Coordination complexes of niobium and tantalum pentahalides with a bulky NHC ligand
Bortoluzzi Marco,
Ferretti Eleonora,
Marchetti Fabio,
Pampaloni Guido, Zacchini Stefano
Dalton Transactions. 2016 45(16). p.6939
Mono-, Di- and Tetra-iron Complexes with Selenium or Sulphur Functionalized Vinyliminium Ligands: Synthesis, Structural Characterization and Antiproliferative Activity
Agonigi Gabriele,
Batchelor Lucinda K.,
Ferretti Eleonora,
Schoch Silvia,
Bortoluzzi Marco,
Braccini Simona,
Chiellini Federica,
Biancalana Lorenzo,
Zacchini Stefano,
Pampaloni Guido,
Sarkar Biprajit,
Dyson Paul J., Marchetti Fabio
Molecules. 2020 25(7). p.1656
Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R2-phenacylid Derivatives in Vacuum and Dimethylformamide
Melniciuc Puica Nicoleta,
Dimitriu Dan-Gheorghe,
Apreotesei Gabriela,
Moroșanu Ana Cezarina, Dorohoi Dana-Ortansa
Symmetry. 2022 14(10). p.2099
Unusual activation pathways of amines in the reactions with molybdenum pentachloride
Bartalucci Niccolò,
Bortoluzzi Marco,
Marchetti Fabio,
Pampaloni Guido,
Schoch Silvia, Zacchini Stefano
New Journal of Chemistry. 2017 41(11). p.4329
Ground-state properties of ruthenium(II) and osmium(II) tin trihydride complexes: A DFT study
Bortoluzzi Marco,
Paolucci Gino, Pitteri Bruno
Polyhedron. 2011 30(9). p.1524
