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Physical Chemistry Chemical Physics
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Publikacje z czasopisma
Redox reactions of a pyrazine-bridged RuIII(edta) binuclear complex: spectrochemical, spectroelectrochemical and theoretical studies
Impert Olga, Witwicki Maciej, Komarnicka Urszula K., Bieńko Alina, Niorettini Alessandro, Chatterjee Debabrata
Pd and Pt Metal Atoms as Electron Donors in σ-Hole Bonded Complexes
Zierkiewicz Wiktor, Kizior Beata, Michalczyk Mariusz, Jezierska Aneta, Scheiner Steve
The Malaprade reaction mechanism for ethylene glycol oxidation by periodic acid based on density functional theory (DFT)
Kołodziejczyk Agata, Błaziak Mikołaj, Podgórniak Kinga, Jezierska Aneta, Błaziak Kacper
Monitoring the gold nanoshell growth mechanism: stabilizing and destabilizing effects of PEG-SH molecules.
Gordel-Wójcik Marta, Piela Katarzyna, Kołkowski Radosław
The electron attachment effect on the structure and properties of ortho-hydroxyaryl Schiff and Mannich bases : the hydrogen/proton transfer processes.
Jański Jerzy, Roszak Szczepan, Orzechowski Kazimierz, Sobczyk Lucjan
o-Semiquinone radical anion isolated as an amorphous porous solid.
Witwicki Maciej, Lewińska Agnieszka, Ozarowski Andrew
Solvent effect on the competition between weak and strong interactions in phenol solutions studied by near-infrared spectroscopy and DFT calculations.
Czarnecki Mirosław Antoni, Morisawa Yusuke, Katsumoto Yukiteru, Takaya Tomoyuki, Singh Swapnil, Sato Harumi, Ozaki Yukihiro
Mechanochemical disulfide reduction reveals imprints of noncovalent sulfur⋯oxygen chalcogen bonds in protein-inspired mimics in aqueous solution.
Dopieralski Przemysław, Zoloff Michoff Martin E., Marx Dominik
LuPO4:Yb phosphor with concerted UV and IR thermoluminescent emissions by quantum cutting at high temperatures.
Zeler Justyna, Zych Eugeniusz, Jedoń Joanna
The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules : the allyl group rotamerization of matrix isolated safrole.
Zhang Hongli, Krupa Justyna, Wierzejewska Maria, Biczysko Małgorzata
Gold nanoparticle-decorated graphene as a nonlinear optical material in the visible and near-infrared spectral range
Kinastowska Karolina, Piela Katarzyna, Gordel Marta, Żak Andrzej, Kołkowski Radosław, Samoć Marek
Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole.
Bil Andrzej, Latajka Zdzisław, Biczysko Małgorzata S.
Rydberg transitions as a probe for structural changes and phase transition at polymer surfaces: an ATR-FUV-DUV and quantum chemical study of poly(3-hydroxybutyrate) and its nanocomposite with graphene.
Beć Krzysztof B., Morisawa Yusuke, Kobashi Kenta, Grabska Justyna, Tanabe Ichiro, Tanimura Erika, Sato Harumi, Wójcik Marek Janusz, Ozaki Yukihiro
Spectroscopic properties of high-temperature sintered SrS:0.05%Ce3+ under high hydrostatic pressure.
Mahlik Sebastian, Leśniewski Tadeusz, Grinberg Marek, Kulesza Dagmara, Zych Eugeniusz
Interpretation of the à ← X˜ transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations.
Goto Takeyoshi, Beć Krzysztof B., Ozaki Yukihiro
Photo-switching of a non-ionic azobenzene amphiphile in Langmuir and Langmuir-Blodgett films.
Piosik Emilia, Kotkowiak Michał, Korbecka Izabela, Galewski Zbigniew, Martyński Tomasz
Structure and dynamics of [NH2(CH3)2]3Sb2Cl9 by means of 1H NMR relaxometry : quadrupolar relaxation enhancement effects.
Florek-Wojciechowska Małgorzata, Jakubas Ryszard, Kruk Danuta
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through the analyses of layer spacing, entropy and crystal structure.
Yamamura Yasuhisa, Murakoshi Takahito, Iwagaki Sakiko, Osiecka Natalia, Saitoh Hideki, Hishida Mafumi, Galewski Zbigniew, Massalska-Arodź Maria, Saito Kazuya
A spectroscopic and theoretical study in the near-infrared region of low concentration aliphatic alcohols.
Beć Krzysztof B., Futami Yoshisuke, Wójcik Marek Janusz, Ozaki Yukihiro
Hydrogen bonding and delocalization in the ELF analysis approach.
Silvi Bernard, Ratajczak Henryk
Reliable vibrational wavenumbers for C=O and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases
Fornaro Teresa, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Stabilization of DNA liquid crystals on doping with gold nanorods
Brach Katarzyna, Matczyszyn Katarzyna, Olesiak-Bańska Joanna, Gordel Marta, Samoć Marek
The first example of ab initio calculations of f—f transitions for the case of [Eu(DOTP)]5- complex - experiment versus theory.
Janicki Rafał, Kędziorski Andrzej, Mondry Anna
Möbius-Hückel topology switching in an expanded porphyrin cation radical as studied by EPR and ENDOR spectroscopy.
Möbius Klaus, Plato Martin, Klihm Gudrum, Laurich Christoph, Savitsky Anton, Lubitz Wolfgang, Szyszko Bartosz, Stępień Marcin, Latos-Grażyński Lechosław
Molecular oxygen reduction catalyzed by a highly oxidative resistant complex of cobalt-hydrazone at the liquid/liquid interface.
Kamyabi Mohammad Ali, Soleymani-Bonoti Fatemeh, Bikas Rahman, Hosseini-Monfared Hassan, Arshadi Nematollah, Siczek Miłosz, Lis Tadeusz
New data on photochemistry of the interstellar molecule: HNCS. Identification of the S···HCN complex.
Krupa Justyna, Kosendiak Iwona, Wierzejewska Maria
Spectral dependence of nonlinear optical properties of symmetrical octatetraynes withp-substituted phenyl end-groups.
Arendt Agata, Kołkowski Radosław, Samoć Marek, Szafert Sławomir
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
Barone Vincenzo, Bellina Fabio, Biczysko Małgorzata, Bloino Julien, Fornaro Teresa, Latouche Camille, Lessi Marco, Marianetti Giulia, Minei Pierpaolo, Panattoni Alessandro, Pucci Andrea
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
Fornaro Teresa, Biczysko Małgorzata, Monti Susanna, Barone Vincenzo
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(II)/Al(III) complexes
Carta Luciano, Biczysko Małgorzata, Bloino Julien, Licari Daniele, Barone Vincenzo
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien
Post-synthesis reshaping of gold nanorods using a femtosecond laser
Gordel Marta, Olesiak-Bańska Joanna, Matczyszyn Katarzyna, Nogues Claude, Buckle Malcolm, Samoć Marek
Reaction of atomic hydrogen with formic acid.
Cao Qian, Berski Sławomir, Latajka Zdzisław, Räsänen Markku, Khriachtchev Leonid
Self-aggregation mechanisms of N -alkyl derivatives of urea and thiourea.
Obrzud Monika H., Rospenk Maria, Koll Aleksander
Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
Lapini Andrea, Fabbrizzi Pierangelo, Piccardo Matteo, di Donato Mariangela, Lascialfari Luisa, Foggi Paolo, Cicchi Stefano, Biczysko Małgorzata, Carnimeo Ivan, Santoro Fabrizio, Cappelli Chiara, Righini Roberto
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Glycine conformers: a never-ending story?
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline.
Kochman Michał Andrzej, Bil Andrzej, Morrison Carole A.
Molecular structure and hydrogen bonding in pure liquid ethylene glycol and ethylene glycol-water mixtures studied using NIR spectroscopy.
Chen Yujing, Ozaki Yukihiro, Czarnecki Mirosław A.
Ultrafast excited state dynamics of trans-[4-(4'-dimethylaminostyryl)] pyridine N-oxide in solution : femtosecond fluorescence up-conversion and theoretical calculations.
Szemik-Hojniak Anna, Deperasińska Irena, Oberda Krzysztof, Erez Yuval, Huppert Dan, Nizhnik Yakov P.
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Barone Vincenzo, Baiardi Alberto, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Lipparini Filippo
Solvent effects on electron-driven proton-transfer processes: adenine–thymine base pairs
Dargiewicz Monika, Biczysko Małgorzata, Improta Roberto, Barone Vincenzo
The impact of solvent polarity on intramolecular proton and electron transfer in 2-alkylamino-4-nitro-5-methyl pyridine N-oxides.
Szemik-Hojniak Anna, Wiśniewski Łukasz, Deperasińska Irena, Makarewicz A., Jerzykiewicz Lucjan, Puszko Aniela, Erez Yuval, Huppert Dan
CH stretching vibration of N-methylformamide as a sensitive probe of its complexation: infrared matrix isolation and computational study.
Sałdyka Magdalena, Mielke Zofia, Mierzwicki Krzysztof, Coussan Stéphane, Roubin P.
Halogen bonded complexes between volatile anaesthetics (chloroform, halothane, enflurane, isoflurane) and formaldehyde: a theoretical study.
Zierkiewicz Wiktor, Wieczorek Robert, Hobza Pavel, Michalska D.
On the nature of Ni···Ni interaction in a model dimeric Ni complex.
Kamiński Radosław, Herbaczyńska B., Srebro M., Pietrzykowski Antoni, Michalak A., Jerzykiewicz Lucjan B., Woźniak Krzysztof
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Carnimeo Ivan, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Sizing the Ubbelohde effect : the rotational spectrum of a tert-butylalcohol dimer.
Tang S., Majerz Irena, Caminati W.
Strong and weak effects caused by non covalent interactions between chloroform and selected electron donor molecules.
Rutkowski K. S., Melikova S. M., Rospenk Maria, Koll Aleksander
The photoinduced isomerization and its implication in the photo-dynamical processes in two simple Schiff bases isolated in solid argon.
Grzegorzek Joanna, Filarowski Aleksander, Mielke Zofia
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
Schiccheri Nicola, Pasquini Massimiliano, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Photolysis of HCOOH monomer and dimer in solid argon: Raman characterization of in situ formed molecular complexes.
Olbert-Majkut Adriana, Ahokas Jussi M. E., Lundell Jan, Pettersson Mika
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Barone Vincenzo, Bloino Julien, Biczysko Małgorzata
Cryospectroscopic and ab initio studies of haloform-trimethylamine H-bonded complexes.
Rutkowski K. S., Karpfen A., Melikova S. M., Herrebout Wouter A., Koll Aleksander, Wolschann P., Van der Veken Benjamin J.
Proton transfer in the intramolecular NHN+ bonds in proton sponges with different hydrogen bridge flexibility.
Majerz Irena, Olovsson Ivar
Structure, spectra and stability of a tetrafluoromethane-water complex.
Mierzwicki Krzysztof, Mielke Zofia, Sałdyka Magdalena, Coussan Stéphane, Roubin P.
The shape of the potential energy curves for NHN+ hydrogen bonds and the influence of non-linearity.
Majerz Irena, Olovsson Ivar
Reactions of OH and NO radicals with 1,1-dichloroethylene in argon matrices. FTIR and theoretical studies.
Olbert-Majkut Adriana, Mielke Zofia
Vibrational spectrum of the spin crossover complex [Fe(phen)2(NCS)2] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT calculations.
Ronayne K. L., Paulsen H., Höfer A., Dennis A. C., Wolny Juliusz A., Chumakov A. I., Schünemann Volker, Winkler H., Spiering H., Bousseksou A., Gütlich P., Trautwein A. X., McGarvey J. J.
Vibrational dynamics of the hydrogen bonded complexes (CH2)2O–HF and –DF investigated by combined jet- and cell-Fourier transform infrared spectroscopy.
Asselin P., Goubet M., Latajka Zdzisław, Soulard P., Lewerenz M.
Infrared absorption spectra of 2-(hydroxyimino)propanohydroxamic and oxalodihydroxamic acids isolated in argon matrices.
Kaczor A., Szczepanski J., Vala M., Kozłowski Henryk, Proniewicz L. M.
Photodecomposition of formohydroxamic acid. Matrix isolation FTIR and DFT studies.
Sałdyka Magdalena, Mielke Zofia
DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules.
Panek Jarosław, Latajka Zdzisław, Lundell Jan
Matrix infrared spectra and ab initio calculations of the acetylene complexes with nitric and nitrous acids.
Krajewska Magdalena, Olbert-Majkut Adriana, Mielke Zofia
Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+
Biczysko Małgorzata, Tarroni Riccardo
Solvent assisted proton transfer processes in phenol-amine complexes revealed in effective dipole moments.
Kuc Teresa, Pawełka Zbigniew, Sobczyk Lucjan
Structure, phase transition and molecular motions in (C5H5NH)BiCl4.
Jóźków Jolanta, Medycki Wojciech, Zaleski J., Jakubas Ryszard, Bator Grażyna , Ciunik Zbigniew
Structured water around ions-FTIR difference spectroscopy and quantum-mechanical calculations.
Fischer W. B., Fedorowicz Adam, Koll Aleksander
Crystal structure and vibrational spectra of bis(betaine) sulfamate.
Ilczyszyn Maria M., Wierzejewska Maria, Ciunik Zbigniew
Dielectric, acoustic, densimetric and viscosimetric investigations of the tributylamine + propionic acid system.
Orzechowski Kazimierz, Pajdowska Maria, Przybylski J., Gliński Jacek, Kołodziej Hubert A.
Dihydrogen-bonded complexes of xenon dihydride with water: Ab initio calculations and topological analysis of electron localisation function (ELF).
Lundell Jan, Berski Sławomir, Latajka Zdzisław
Electrochemical studies of heterogeneous reduction of tetracyanoquinodimethane in poly(ethylene oxide) electrolytes using ac impedance and cyclic voltammetry at an ultramicroelectrode.
Łoś P., Żabińska-Olszak Grażyna, Kisza Adolf, Christie L., Mount A., Bruce P. G.
Infrared spectra and molecular dynamics simulations of trans-HONO isomer in an argon matrix.
Talik Tadeusz, Tokhadze K. G., Mielke Zofia
On the HCI and DCI complexes of methylenecyclopropane in liquid argon.
Szostak Roman, Herrebout Wouter A., Van der Veken Benjamin J.
The complexation and proton transfer equilibria and polarizability of phenol-tributylamine systems.
Kuc Teresa, Pawełka Zbigniew, Sobczyk Lucjan
Ab initio calculations and matrix infrared spectra ot the nitrous acid complexes with HF and HCl.
Latajka Zdzisław, Mielke Zofia, Olbert-Majkut Adriana, Wieczorek Robert, Tokhadze K. G.