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Journal of Physical Chemistry A
Tytuł skrócony
J. Phys. Chem. A.
ISSN
1089-5639
eISSN
1520-5215
Adres internetowy
http://pubs.acs.org/journal/jpcafh
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MNiSW
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Publikacje z czasopisma
Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
Xu Ruiqin, Yang Qin, Bloino Julien, Biczysko Małgorzata
Anisole–Water and Anisole–Ammonia Complexes in Ground and Excited (S1) States: A Multiconfigurational Symmetry-Adapted Perturbation Theory (SAPT) Study
Krzemińska Agnieszka, Biczysko Małgorzata, Pernal Katarzyna, Hapka Michał
Argentophilic Interactions, Flexibility, and Dynamics of Pyrrole Cages Encapsulating Silver(I) Clusters
Trzaskowski Bartosz, Martinez Juan Pablo, Sarwa Aleksandra, Szyszko Bartosz, Goddard William A.
Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach
Alessandrini Silvia, Ye Hexu, Biczysko Małgorzata, Puzzarini Cristina
Impact of Halogen Termination and Chain Length on π-Electron Conjugation and Vibrational Properties of Halogen-Terminated Polyynes
Melesi Simone, Marabotti Pietro, Milani Alberto, Pigulski Bartłomiej, Gulia Nurbey, Pińkowski Piotr, Szafert Sławomir, Del Zoppo Mirella, Castiglioni Chiara, Casari Carlo S.
Electron Trap Depths in Cubic Lutetium Oxide Doped with Pr and Ti, Zr or Hf─From Ab Initio Multiconfigurational Calculations
Shyichuk Andrii, Krośnicki Marek
A Tribute to Vincenzo Barone
Puzzarini Cristina, Biczysko Małgorzata, Gagliardi Laura
Structural and Energetic Properties of Amino Acids and Peptides Benchmarked by Accurate Theoretical and Experimental Data
Wang Ping, Shu Chong, Ye Hexu, Biczysko Małgorzata
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case
Sheng Mingzhu, Silvestrini Filippo, Biczysko Małgorzata, Puzzarini Cristina
Elusive cyanoform: computational probing its stability and reactivity with accurate ab initio methods.
Szczepaniak Marek, Moc Jerzy
About the aromaticity of symm-triaminotrinitrobenzene.
Omelchenko Irina V., Shishkin Oleg V., Dopieralski Przemysław, Latajka Zdzisław
Conformational Equilibria and Molecular Structures of Model Sulfur–Sulfur Bridge Systems: Diisopropyl Disulfide
Zhang Jiaqi, Ye Hexu, Jin Yan, Gou Qian, Biczysko Małgorzata, Feng Gang
Overtones of νC≡N vibration as a probe of structure of liquid CH3CN, CD3CN, and CCl3CN : combined infrared, near-infrared, and Raman spectroscopic studies with anharmonic density functional theory calculations.
Beć Krzysztof B., Karczmit Daniel, Kwaśniewicz Michał, Ozaki Yukihiro, Czarnecki Mirosław Antoni
Phototransformations of 2-(1,2,4-triazol-3-yl)benzoic acid in low temperature matrices.
Pagacz-Kostrzewa Magdalena, Sałdyka Magdalena, Bil Andrzej, Gul Wioletta, Wierzejewska Maria, Khomenko Dmytro M., Doroschuk Roman O.
Experimental and theoretical study of the kinetics and mechanism of the reaction of chlorine atoms with CH3CHClCH3 and CD3CDClCD3
Sarzyński Dariusz S., Fojcik Łukasz, Latajka Zdzisław
Impact of the keto—enol tautomeric equilibrium on the BODIPY chromophore.
Leen Volker, Laine Marina, Ngongo Joseph Molisho, Lipkowski Paweł, Verbelen Bram, Kochel Andrzej, Dehaen Wim, Van der Auweraer Mark, Nadtochenko Viktor, Filarowski Aleksander
N-oxide derivatives: Car–Parrinello molecular dynamics and electron localization function study on intramolecular hydrogen bonds.
Panek Jarosław J., Jezierska Aneta
Photochemistry of acetohydroxamic acid in solid argon : FTIR and theoretical studies.
Sałdyka Magdalena, Mielke Zofia
The high-resolution 4f—5d absorption spectrum of divalent dysprosium (Dy2+) in strontium chloride host SrCl2: fine structure and zero-phonon transitions revealed.
Karbowiak Mirosław, Rudowicz Czesław, Cichos Jakub
Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
Pietropolli Charmet Andrea, Stoppa Paolo, Giorgianni Santi, Bloino Julien, Tasinato Nicola, Carnimeo Ivan, Biczysko Małgorzata, Puzzarini Cristina
Correlations between structure and near-infrared spectra of saturated and unsaturated carboxylic acids : insight from anharmonic density functional theory calculations.
Grabska Justyna, Ishigaki Mika, Beć Krzysztof B., Wójcik Marek Janusz, Ozaki Yukihiro
Influence of non-fundamental modes on mid-infrared spectra : anharmonic DFT study of aliphatic ethers.
Beć Krzysztof B., Grabska Justyna, Ozaki Yukihiro, Hawranek Jerzy P., Huck Christian W.
Mechanism underlying the nucleobase-distinguishing ability of benzopyridopyrimidine (BPP).
Kochman Michał Andrzej, Bil Andrzej, Miller R. J. Dwayne
Spectroscopic and quantum mechanical calculation study of the effect of isotopic substitution on NIR spectra of methanol.
Grabska Justyna, Czarnecki Mirosław A., Beć Krzysztof B., Ozaki Yukihiro
Structural and Vibrational Properties of Iodopentafluorobenzene: A Combined Raman and Infrared Spectral and Theoretical Study
Palmer Michael H., Biczysko Małgorzata, Peterson Kirk A., Stapleton Christopher S., Wells Simon P.
Temperature drift of conformational equilibria of butyl alcohols studied by near-infrared spectroscopy and fully anharmonic DFT.
Grabska Justyna, Beć Krzysztof B., Ozaki Yukihiro, Huck Christian W.
Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Physical and structural characterization of imidazolium-based organic-inorganic hybrid: (C3N2H5)2[CoCl4].
Piecha-Bisiorek Anna, Bieńko Alina, Jakubas Ryszard, Boča Roman, Weselski Marek, Kinzhybalo Vasyl V., Pietraszko Adam, Wojciechowska Martyna, Medycki Wojciech, Kruk Danuta
Spectroscopic and computational study of acetic acid and its cyclic dimer in the near-infrared region.
Beć Krzysztof B., Futami Yoshisuke, Wójcik Marek Janusz, Nakajima Takahito, Ozaki Yukihiro
The OH-initiated oxidation of CS2 in the presence of NO : FTIR matrix-isolation and theoretical studies.
Bil Andrzej, Grzechnik Katarzyna, Sałdyka Magdalena, Mielke Zofia
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States
Kvapilová Hana, Vlček, Jr. Antonín, Barone Vincenzo, Biczysko Małgorzata, Záliš Stanislav
Conformational Switching in Pyruvic Acid Isolated in Ar and N2 Matrixes: Spectroscopic Analysis, Anharmonic Simulation, and Tunneling
Reva Igor, Nunes Cláudio M., Biczysko Małgorzata, Fausto Rui
Donor-acceptor complexes between ammonia and sulfur trioxide : an FTIR and computational study.
Haupa Karolina, Bil Andrzej, Mielke Zofia
Hydrogen-Bonding Effects on Infrared Spectra from Anharmonic Computations: Uracil–Water Complexes and Uracil Dimers
Fornaro Teresa, Burini Diletta, Biczysko Małgorzata, Barone Vincenzo
Isomers of the acetic acid - water complex trapped in an argon matrix.
Haupa Karolina, Bil Andrzej, Barnes Austin J., Mielke Zofia
Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex
Puzzarini Cristina, Biczysko Małgorzata
Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF).
Makarewicz Emilia, Gordon Agnieszka J., Berski Sławomir
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Tautomers of gas-phase erythrose and their interconversion reactions: insights from high-level ab initio study.
Szczepaniak Marek, Moc Jerzy
Tetramer model of leukoemeraldine–emeraldine electrochemistry in the presence of trihalogenoacetic acids : DFT approach.
Barbosa Nuno A., Grzeszczuk Maria, Wieczorek Robert
Ultrafast excited-state dynamics of a cyano-substituted "Proton sponge".
Balkowski Grzegorz, Szemik-Hojniak Anna, Buma Wybren Jan, Zhang Hong, Deperasińska Irena, Poisson Lionell, Mestdagh Jean Michel, Piani Giovanni, Oberda Krzysztof
Carboxylic group and its tetrazolyl isostere in one molecule. Matrix isolation FTIR and DFT studies on thermal decomposition and photochemistry of (tetrazol-5-yl)acetic acid.
Pagacz-Kostrzewa Magdalena, Krupa Justyna, Wierzejewska Maria
Combined IR/NIR and density functional theory calculations analysis of the solvent effects on frequencies and intensities of the fundamental and overtones of the C=O stretching vibrations of acetone and 2-hexanone.
Chen Yujing, Morisawa Yusuke, Futami Yoshisuke, Czarnecki Mirosław A., Wang Hai-Shui, Ozaki Yukihiro
Cyclic and acyclic fructose conformers in the gas phase: a large-scale second-order perturbation theory study.
Szczepaniak Marek, Moc Jerzy
Dynamics of ferroelectric bis(imidazolium)pentachloroantimonate(III) by means of nuclear magnetic resonance 1H relaxometry and dielectric spectroscopy.
Piecha-Bisiorek Anna, Jakubas Ryszard, Medycki Wojciech, Florek-Wojciechowska M., Wojciechowski M., Kruk Danuta
Effects of xenon insertion into hydrogen bromide. Comparison of the electronic structure of the HBr···CO2 and HXeBr···CO2 complexes using quantum chemical topology methods: electron localization function, atoms in molecules and symmetry adapted perturbation theory.
Makarewicz Emilia, Gordon Agnieszka J., Mierzwicki Krzysztof, Latajka Zdzisław, Berski Sławomir
Electron localization function study on the chemical bonding in a real space for tetrahedrane, cubane, adamantane, and dodecahedrane and their perfluorinated derivatives and radical anions.
Berski Sławomir, Gordon Agnieszka J., Latajka Zdzisław
Following the molecular mechanism for the NH3 +LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index.
Andrés Juan, Berski Sławomir, Contreras-García Julia, González-Navarrete Patricio
Light-induced opening and closing of the intramolecular hydrogen bond in glyoxylic acid.
Olbert-Majkut Adriana, Lundell Jan, Wierzejewska Maria
Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment
Puzzarini Cristina, Penocchio Emanuele, Biczysko Małgorzata, Barone Vincenzo
Structure and tunneling splitting spectra of methyl groups of tetramethylpyrazine in complexes with chloranilic and bromanilic acids.
Piecha-Bisiorek Anna, Bator Grażyna , Sawka-Dobrowolska Wanda, Sobczyk Lucjan, Rok Magdalena, Medycki Wojciech, Schneider G. J.
OH-induced oxidative cleavage of dimethyl disulfide in the presence of NO.
Bil Andrzej, Grzechnik Katarzyna, Mierzwicki Krzysztof, Mielke Zofia
Spectroscopic and computational characterization of the HCO···H2O complex.
Cao Qian, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Visible light-driven chemistry of oxalic acid in solid argon, probed by Raman spectroscopy.
Olbert-Majkut Adriana, Ahokas Jussi M. E., Pettersson Mika, Lundell Jan
Aromaticity of overcrowded nitroanilines.
Majerz Irena, Dziembowska Teresa
High kinetic stability of HXeBr upon interaction with carbon dioxide: HXeBr···CO2 complex in a xenon matrix and HXeBr in a carbon dioxide matrix.
Tsuge Masashi, Berski Sławomir, Stachowski Radosław, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Hydrogen bonding as a modulator of aromaticity and electronic structure of selected ortho-hydroxybenzaldehyde derivatives.
Jezierska-Mazzarello Aneta, Panek Jarosław J., Szatyłowicz Halina, Krygowski Tadeusz M.
Optical spectra and energy levels analysis of the 4fN ions doped into Ba2YCl7.
Karbowiak Mirosław, Cichos Jakub, Rudowicz Czesław
Participation of xenon guest in hydrogen bond network of β-hydroquinone crystal.
Ilczyszyn Marek, Selent Marcin P., Ilczyszyn Maria M.
Blue shifts and unusual intensity changes in the infrared spectra of the enflurane···acetone complexes : spectroscopic and theoretical studies.
Zierkiewicz Wiktor, Czarnik-Matusewicz Bogusława, Michalska D.
Conformational behavior and tautomer selective photochemistry in low temperature matrices: the case of 5-(1H-tetrazol-1-yl)-1,2,4-triazole.
Pagacz-Kostrzewa Magdalena, Reva I. D., Bronisz Robert, Giuliano B. M., Fausto Rui, Wierzejewska Maria
Electron localization function study on intramolecular electron transfer in the QTTFQ and DBTTFI radical anions.
Kalinowski Jarosław, Berski Sławomir, Gordon Agnieszka J.
Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex
Pietraperzia Giangaetano, Pasquini Massimiliano, Mazzoni Federico, Piani Giovanni, Becucci Maurizio, Biczysko Małgorzata, Michalski Daniel, Bloino Julien, Barone Vincenzo
Olefin epoxidation by molybdenum peroxo compound : molecular mechanism characterized by the electron localization function and catastrophe theory.
Berski Sławomir, Sensato F., Polo Victor, Andrés Juan, Safont V. S.
Excited state processes of 2-butylamino-6-methyl-4-nitropyridine Noxide in nonpolar solvents. A transient absorption spectroscopy study.
De Klerk J. S., Van Stokkum I. H. M., Szemik-Hojniak Anna, Deperasińska Irena, Gooijer C., Zhang Hong, Buma Wybren Jan, Ariese F.
Influence of the substituents on the structure and properties of benzoxaboroles.
Adamczyk-Wożniak A., Cyrański Michał K., Jakubczyk M., Klimentowska P., Koll Aleksander, Kołodziejczak Jerzy, Pojmaj G., Żubrowska A., Żukowska G. Z., Sporzyński A.
Photophysical properties of dipeptides containing substituted 3-(quinoxalin-6-yl) alanine. Spectroscopic studies and theoretical calculations.
Wiśniewski Łukasz, Deperasińska Irena, Staszewska Anna, Stefanowicz Piotr, Berski Sławomir, Lipkowski Paweł, Szewczuk Zbigniew, Szemik-Hojniak Anna
The hydrogen-bonded 2-pyridone dimer model system. 1. Combined NMR and FT-IR spectroscopy study.
Szyc Łukasz, Guo J., Yang Mei, Dreyer J., Tolstoy Peter M., Nibbering E. T. J., Czarnik-Matusewicz Bogusława, Elsaesser T., Limbach Hans-Heinrich
C70 oxides and ozonides and the mechanism of ozonolysis on the fullerene surface. A theoretical study.
Bil Andrzej, Latajka Zdzisław, Morrison Carole A.
Excited-state forms of 2-methylamino-6-methyl-4-nitropyridineN-oxide and 2-butylamino-6-methyl-4-nitropyridineNoxide.
Makarewicz A., Szemik-Hojniak Anna, Van der Zwan G., Deperasińska Irena
Influence of Pb(II) ions on the EPR properties of the semiquinone radicals of humic acids and model compounds: high field EPR and relativistic DFT studies.
Witwicki Maciej, Jerzykiewicz Maria, Jaszewski Adrian R., Jezierska Julia, Ozarowski Andrew
Influence of resonance interactions and matrix environment on the spectra of SF6 dimers in low-temperature nitrogen matrixes. Theory and experiment.
Tokhadze I. K., Kolomiitsova T. D., Shchepkin Dimitrij N., Tokhadze K. G., Mielke Zofia
Interrelations between the mesomeric and electronegativity effects in para-substituted derivatives of phenol/phenolate and aniline/anilide H-bonded complexes: a DFT-based computational study.
Szatyłowicz Halina, Krygowski Tadeusz M., Jezierska Aneta, Panek Jarosław J.
Photochemistry of formaldoxime–nitrous acid complexes in an argon matrix: identification of formaldoxime nitrite.
Golec Barbara, Bil Andrzej, Mielke Zofia
The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System
Pietraperzia Giangaetano, Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Becucci Maurizio, Castellucci E., Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
AIM analysis of intramolecular hydrogen bonding inOhydroxy aryl Schiff bases.
Filarowski Aleksander, Majerz Irena
Conformational study of eugenol by density functional theory method and matrix-isolation infrared spectroscopy.
Olbert-Majkut Adriana, Wierzejewska Maria
Density functional theory study of intramolecular hydrogen bonding and proton transfer ino-hydroxyaryl ketimines.
Filarowski Aleksander, Koll Aleksander, Hansen Poul Erik, Kluba Małgorzata
H-bonded complexes of aniline with HF/F- and anilide with HF in terms of symmetry-adapted perturbation, atoms in molecules , and natural bond orbitals theories.
Szatyłowicz Halina, Krygowski Tadeusz M., Panek Jarosław J., Jezierska Aneta
Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acidN-oxide. A new computational approach and infrared, Raman and INS study.
Stare J., Panek Jarosław, Eckert J., Grdadolnik J., Mavri J., Hadži D.
Temperature-dependent single-crystal neutron diffraction study of the strong OHN hydrogen bond in pyridinum 2,4-dinitrobenzoate.
Majerz Irena, Gutmann Matthias J.
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology.
Polo Victor, Andrés Juan, Berski Sławomir, Domingo Luis R., Silvi Bernard
Zeolite-supported palladium tetramer and its reactivity toward H2 molecules: computational studies.
Moc Jerzy, Musaev D. G., Morokuma K.
Complexes of atmospheric α-dicarbonyls with water: FTIR matrix isolation and theoretical study.
Mucha Małgorzata, Mielke Zofia
Intramolecular proton-transfer processes starting at higher excited states: a fluorescence study on 2-butylamino-6-methyl-4-nitropyridineN-oxide in nonpolar solutions.
De Klerk J. S., Szemik-Hojniak Anna, Ariese F., Gooijer C.
Isotopomeric Conformational Changes in the Anisole−Water Complex: New Insights from HR-UV Spectroscopy and Theoretical Studies
Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Pavone Michele, Barone Vincenzo
Symmetry-adapted perturbation theory analysis of the N···HX hydrogen bonds.
Panek Jarosław J., Jezierska Aneta
Theoretical studies of the reaction channels on the SO2/OH/NO singlet potential energy surface.
Wierzejewska Maria, Olbert-Majkut Adriana
Critical dynamics of the binary system nitroethane/3-methylpentane: relaxation rate and scaling function.
Iwanowski I., Leluk Karol, Rudowski Marek, Kaatze U.
Crystal structure, spectroscopic, and theoretical investigations of excited-state proton transfer in the doubly hydrogen-bonded dimer of 2-butylamino-6-methyl-4-nitropyridyneN-oxide.
Szemik-Hojniak Anna, Deperasińska Irena, Jerzykiewicz Lucjan B., Sobota Piotr, Hojniak Marek, Puszko Aniela, Haraszkiewicz N., Van der Zwan G., Jacques P.
Effect of temperature and concentration on the structure of sec-butyl alcohol and isobutyl alcohol/water mixtures: near-infrared spectroscopic study.
Wojtków Dagmara, Czarnecki Mirosław A.
Experimental and theoretical UV characterizations of acetylacetone and its isomers.
Coussan Stéphane, Ferro Y., Trivella A., Rajzmann M., Roubin P., Wieczorek Robert, Manca C., Piecuch Piotr, Kowalski K., Włoch M., Kucharski S. A., Musiał M.
Femtosecond studies of charge-transfer mediated proton transfer in 2-butylamino-6-methyl-4-nitropyridineNoxide.
Poór B., Michniewicz Natalia, Kállay M., Buma Wybren Jan, Kubínyí M., Szemik-Hojniak Anna, Deperasińska Irena, Puszko Aniela, Zhang Hong
New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
The complexes between CH3OH and CF4. Infrared matrix isolation and theoretical studies.
Mielke Zofia, Coussan Stéphane, Mierzwicki Krzysztof, Roubin P., Sałdyka Magdalena
5f3→5f26d1 absorption spectrum analysis of U3+-SrCl2.
Karbowiak Mirosław
Characterization of the electronic excited-state energetics and solution structure of lanthanide(III) complexes with the polypyridine ligand 6,6'-bis[bis(2-pyridylmethyl)aminomethyl]-2,2'-bipyridine.
Gawryszewska Paula, Sokolnicki Jerzy, Dossing Anders, Riehl James P., Muller Gilles, Legendziewicz Janina
Effect of temperature and concentration on the structure of N-methylacetamide-water complexes: near-infrared spectroscopic study.
Czarnecki Mirosław A., Haufa Krzysztof
Effect of temperature and concentration on the structure of tert-butyl alcohol/water mixtures: near-infrared spectroscopic study.
Wojtków Dagmara, Czarnecki Mirosław A.
Femtosecond excited state studies of the two-center three-electron bond driven twisted internal charge transfer dynamics in 1,8-bis(dimethylamino)naphthalene.
Balkowski Grzegorz, Szemik-Hojniak Anna, Van Stokkum I. H. M., Zhang Hong, Buma Wybren Jan
Influence of Pb(II) on the radical properties of humic substances and model compounds.
Giannakopoulos E., Christoforidis K. C., Tsipis Athanassios C., Jerzykiewicz Maria, Deligiannakis Y.
Influence of substituents on the anharmonicity of ν s(OH) vibration in phenol derivatives explored by experimental and theoretical approach.
Czarnik-Matusewicz Bogusława, Rospenk Maria, Koll Aleksander, Mavri J.
[NHN]+ hydrogen bonding in protonated 1,8-bis(dimethylamino)-2,7-dimethoxynaphthalene. X-ray diffraction, infrared, and theoretical ab initio and DFT studies.
Ozeryanskii Valery A., Pozharskii Alexander F., Bieńko Agnieszka, Sawka-Dobrowolska Wanda, Sobczyk Lucjan
Tautomerism of sterically hindered Schiff bases. Deuterium isotope effects on 13C chemical shifts.
Filarowski Aleksander, Koll Aleksander, Rospenk Maria, Król-Starzomska Iwona, Hansen Poul Erik
The effect of low-temperature dynamics of the dimethylammonium group in [(CH3)2NH2]3Sb2Cl9 on proton spin-lattice relaxation and narrowing of the proton NMR.
Latanowicz L., Medycki Wojciech, Jakubas Ryszard
5fN-5fN-16d1 transitions of U3+ and U4+ ions in high-symmetry sites.
Karbowiak Mirosław, Drożdżyński Janusz
A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(OH)2- with H2O and O2.
Sambrano J. R., Gracia L., Andrés Juan, Berski Sławomir, Beltrán A.
Molecular orbital calculations of water clusters on counterpoise-corrected potential energy surfaces.,.
Wieczorek Robert, Haskamp L., Dannenberg J. J.
Photophysics of 1,8-bis(dimethylamino)naphthalene in solution: internal charge transfer with a twist.
Szemik-Hojniak Anna, Balkowski Grzegorz, Wurpel G. W. H., Herbich J., Van der Waals J. H., Buma Wybren Jan
Proton transfer equilibria in Schiff bases with steric repulsion.
Król-Starzomska Iwona, Filarowski Aleksander, Rospenk Maria, Koll Aleksander, Melikova S. M.
Toward understanding the electron density distribution in magnetic clusters : insight from the ELF and AIM analyses of ground-state Fe4.
Berski Sławomir, Gutsev G. L., Mochena M. D., Andrés Juan
Two-dimensional FT-NIR correlation study of hydrogen bonding in the butan-1-ol/ water system.
Czarnecki Mirosław A., Wojtków Dagmara
Activation and adsorption of multiple H2 molecules on a Pd5 cluster: a density functional study.
Moc Jerzy, Musaev D. G., Morokuma K.
Effect of temperature and concentration on self-association of octan-3-ol studied by vibrational spectroscopy and dielectric measurements.
Czarnecki Mirosław A., Orzechowski Kazimierz
Isomerization and dissociation of CHNS : quantum mechanical study.
Wierzejewska Maria, Moc Jerzy
Matrix infrared spectra and ab initio calculations of the formohydroxamic acid complexes with HF and HCl.
Sałdyka Magdalena, Mielke Zofia
Matrix isolation spectra and ab initio calculations of isothiocyanic acid complexes with carbon monoxide.
Wierzejewska Maria, Olbert-Majkut Adriana
Molecular structure and infrared spectra of 4-fluorophenol: a combined theoretical and spectroscopic study.
Zierkiewicz Wiktor, Michalska D., Czarnik-Matusewicz Bogusława, Rospenk Maria
Near-infrared spectroscopic study of hydrogen bonding in chiral and racemic octan-2-ol.
Czarnecki Mirosław A.
Photolysis of matrix isolated HONO/SO2 system. Identification and infrared spectra of nitrososulfonic acid HO(NO)SO2 and hydroxysulfonyl HOSO2 radical.
Wierzejewska Maria, Olbert-Majkut Adriana
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
Accuracy of theoretical potential energy profiles along proton-transfer coordinate for XH-NH3 (X=F, Cl, Br) hydrogen-bonded complexes.
Biczysko Małgorzata S., Latajka Zdzisław
Infrared matrix isolation studies and ab initio calculations of formhydroxamic acid.
Sałdyka Magdalena, Mielke Zofia
Infrared spectrum of the H3N—HCl complex in solid Ne, Ne/Ar, Ar, and Kr. Matrix effects on a strong hydrogen-bonded complex.
Andrews Lester, Wang X., Mielke Zofia
Pressure and temperature dependence of the 7F0 5D0 excitation spectrum of europium(III) as a probe of the thermodynamics and solution structure of complexes of europium(III) with polyaminocarboxylate ligands.
Maupin Ch. L., Mondry Anna, Leifer L., Riehl James P.
A new possibility of the generalized two-dimensional correlation spectroscopy. 1. Sample-sample correlation spectroscopy.
Šašić S., Muszyński Andrzej S., Ozaki Yukihiro
Adsorption of multiple H2 molecules on Pd3 and Pd4 clusters. A density functional study.
Moc Jerzy, Musaev D. G., Morokuma K.
Density functional study on phenol derivative-ammonia complexes in the gas phase.
Abkowicz-Bieńko Agnieszka J., Latajka Zdzisław
Matrix infrared spectra and ab initio calculations of the nitrous acid complexes with nitrogen monoxide.
Mielke Zofia, Latajka Zdzisław, Olbert-Majkut Adriana, Wieczorek Robert
Methylenecyclopropane-boron trifluoride van der Waals complexes; an infrared and DFT study.
Herrebout Wouter A., Szostak Roman, Van der Veken Benjamin J.
Resolution enhancement and band assignments for the first overtone of OH(D) stretching modes of butanols by two-dimensional near-infrared correlation spectroscopy. 3.Thermal dynamics of hydrogen bonding in butan-1-(ol-d) and 2-methylpropan-2-(ol-d) in the pure liquid states.
Czarnecki Mirosław A., Czarnik-Matusewicz Bogusława, Ozaki Yukihiro, Iwahashi M.
Geometry and tautomerism of 26,28-dioxasapphyrin and 26,28-dithiasapphyrin: DFT studies.
Szterenberg Ludmiła, Latos-Grażyński Lechosław
Quantum chemical study of the bimolecular complex of HONO.
Wieczorek Robert, Latajka Zdzisław, Lundell Jan
Theoretical study of aluminum and gallium atom complexes with CO2, CS2 and COS.
Panek Jarosław, Latajka Zdzisław
Matrix isolation fourier transform infrared and ab initio studies of the 193-nm-induced photodecomposition of formamide.
Lundell Jan, Krajewska Magdalena, Räsänen Markku
Oxygen-bound fluorine (O-F): Ab Initio investigations of the hypofluorous acid dimer.
Berski Sławomir, Lundell Jan, Latajka Zdzisław, Leszczyński Jerzy
Resolution enhancement and band assignments for the first overtone of OH stretching modes of butanols by two-dimensional near-infrared correlation spectroscopy.2.Thermal dynamics of hydrogen bonding in n- and tert-butyl alcohol in the pure liquid states.
Czarnecki Mirosław A., Maeda H., Ozaki Yukihiro, Suzuki M., Iwahashi M.
Density functional study of hydrogen-bonded systems: the water-carbon monoxide complex.
Lundell Jan, Latajka Zdzisław
Infrered spectra of the nitric acid-ethylene complex in solid argon. UV irradiation effects.
Mielke Zofia, Schriver-Mazzuoli L., Schriver A.