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Title International Journal of Quantum Chemistry Issue data Hoboken : Wiley-Blackwell , 2023 ISSN 0020-7608 (print)1097-461X (online) Form. Descr. časopisy - journals, elektronické časopisy - electronic journals Year, No. Vol. 123 no. 24 (2023) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2023: Thermal isomerization of phenylazoindoles: inversion or rotation? That is the question 
journal
Title Thermal isomerization of phenylazoindoles: inversion or rotation? That is the question Author info Lea Hegedüsová ... [et al.] Author Hegedüsová Lea (16%)
Co-authors Kuteľ Rastislav (16%)
Medveď Miroslav 1971- (16%) UMBFP08 - Katedra chémie
Pašteka Lukáš Felix (16%)
Cigáň Marek (18%)
Budzák Šimon 1982- (18%) UMBFP08 - Katedra chémie
Source document International Journal of Quantum Chemistry. Vol. 123, no. 24 (2023), pp. [1-13]. - Hoboken : Wiley-Blackwell, 2023 Keywords fotoprepínače - photoswitches molekuly - molecules spektroskopia - spectroscopy Form. Descr. články - journal articles Language English Country United States of America URL Link na zdrojový dokument Public work category ADC No. of Archival Copy 53644 Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
article
Title Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions Author info Miroslav Melicherčík ... [ et al.] Author Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Co-authors Suchá Denisa 1990- (25%)
Neogrády Pavel (25%)
Pitoňák Michal (25%)
Source document International Journal of Quantum Chemistry. Vol. 118, no. 14 (2018), pp. 1-14. - Hoboken : Wiley-Blackwell, 2018 Keywords metódy spriahnutých klastrov atómové orbitály - atomic orbitals nekovalentné interakcie mriežka mimocentrovaných bázových funkcií Language English Country United States of America systematics 54 URL Link na plný text Public work category ADC No. of Archival Copy 43103 Repercussion category KODRYCKA, Monika - PATKOWSKI, Konrad. Platinum, gold, and silver standards of intermolecular interaction energy calculations. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 7, pp.
LEHTOLA, Susi. A review on non-relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules. In International journal of quantum chemistry. ISSN 0020-7608, 2019, vol. 119, no. 19, pp. 1-31.
LEHTOLA, Susi. Curing basis set overcompleteness with pivoted Cholesky decompositions. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 24.
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unrecognised
Title International Journal of Quantum Chemistry Issue data Hoboken : Wiley-Blackwell , 2018 ISSN 0020-7608 1097-461X Form. Descr. časopisy - journals Year, No. Vol. 118 no. 14 (2018) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2018: Off-center Gaussian functions: Applications toward larger basis sets, post-second-order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions journal
Title International Journal of Quantum Chemistry Issue data Hoboken : Wiley-Blackwell , 2010 ISSN 0020-76081097-461X Form. Descr. časopisy - journals Year, No. Vol. 110 no. 9 (2010) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2010: MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important? journal
Title MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important? Author info Ondrej Kyseľ ...[et al.] Author Kyseľ Ondrej 1937- (25%)
Co-authors Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Source document International Journal of Quantum Chemistry. Vol. 110, no. 9 (2010), pp. 1712-1728. - Hoboken : Wiley-Blackwell, 2010 Keywords komplexy metylbenzénu - TCNE dipólový moment polarizovateľnosť methylbenzene-TCNE complexes dipole moment polarizability MP2 metóda infračervené spektrum IR spectra Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 15634 Repercussion category BIEDERMANN, Frank - SCHERMAN, Oren A. Cucurbit[8]uril mediated donor-acceptor ternary complexes : a model system for studying charge-transfer interactions. In Journal of physical chemistry B. ISSN 1520-6106, 2012, vol. 116, no. 9, pp. 2842-2849.
KUCHENBECKER, Dennis - JANSEN, Georg. Intermolecular interactions in weak donor-acceptor complexes from symmetry-adapted perturbation and coupled-cluster theory : tetracyanoethylene-benzene and tetracyanoethylene-p-Xylene. In Chemphyschem. ISSN 1439-4235, 2012, vol. 13, no. 11, pp. 2769-2776.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHEN, Chien-Lin - CHENG, Po-Yuan. Ultrafast time-resolved broadband fluorescence studies of the benzene-tetracyanoethylene complex : solvation, vibrational relaxation, and charge recombination dynamics. In Journal of physical chemistry B. ISSN 1520-6106, 2013, vol. 117, no. 33, pp. 9734-9756.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHENG, Po-Yuan. Ultrafast charge recombination dynamics in ternary electron donor-acceptor complexes : (benzene)(2)-tetracyanoethylene complexes. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 48, pp. 12390-12403.
MONEZI, Natalia M. - ANDO, Romulo A. Spectroscopic characterization of charge transfer complexes of TCNE with aromatic amines the first step of tricyanovinylation reaction. In Journal of the Brazilian chemical society. ISSN 0103-5053, 2017, vol. 28, no. 9, pp. 1665-1672.
DOMINGO, Luis R. - RIOS-GUTIERREZ, Mar. On the nature of organic electron density transfer complexes within molecular electron density theory. In Organic and biomolecular chemistry. ISSN 1477-0520, 2019, vol. 17, no. 26, pp. 6478-6488.
PETRUSHENKO, I. K. - PETRUSHENKO, K. B. Absorption properties of a BODIPY-curved graphene nanoflake system : a theoretical investigation. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2020, vol. 224, art. no. 117465, pp. 1-14.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title MP2, DFT-D, and PCM study of the HMB-TCNE complex: thermodynamics, electric properties, and solvent effects Author info Ondrej Kysel ... [et al.] Co-authors Kyseľ Ondrej 1937- (25%)
Another authors Budzák Šimon 1982- (Author) (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (Author) (25%) UMBFP08 - Katedra chémie
Mach Pavel (Author) (25%)
Source document International Journal of Quantum Chemistry. Vol. 108, no. 9 (2008), pp. 1533-1545. - Hoboken : Wiley-Blackwell, 2008 Keywords HMB-TCNE komplex termodynamické vlastnosti elektrické vlastnosti MP2 metóda PCM solvent efekty HMB-TCNE complex thermodynamic properties electric properties MP2 method PCM solvent effects Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 10152 Repercussion category REZAC, Jan - JURECKA, Petr - RILEY, Kevin E. - CERNY, Jiri - VALDES, Haydee - PLUHACKOVA, Kristyna - BERKA, Karel - REZAC, Tomas - PITONAK, Michal - VONDRASEK, Jiri - HOBZA, Pavel. Quantum chemical benchmark energy and geometry database for molecular clusters and complex molecular systems (www.begdb.com): a users manual and examples. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2008, vol. 73, no. 10, pp. 1261-1270.
KOVALCHUK, K. - LANDMAN, M. - MASALOVA, I. A computational study of the succinimide derivative surfactant. In Journal of dispersion science and technology. ISSN 0193-2691, 2013, vol. 34, no. 6, pp. 778-784.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHENG, Po-Yuan. Ultrafast charge recombination dynamics in ternary electron donor-acceptor complexes : (benzene)(2)-tetracyanoethylene complexes. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 48, pp. 12390-12403.
CHIU, Chih-Chung - HUNG, Chih-Chang - CHEN, Chien-Lin - CHENG, Po-Yuan. Ultrafast time-resolved broadband fluorescence studies of the benzene-tetracyanoethylene complex : solvation, vibrational relaxation, and charge recombination dynamics. In Journal of physical chemistry B. ISSN 1520-6106, 2013, vol. 117, no. 33, pp. 9734-9756.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title International Journal of Quantum Chemistry Issue data Hoboken : Wiley-Blackwell , 2008 ISSN 0020-76081097-461X Form. Descr. časopisy - journals Year, No. Vol. 108 no. 9 (2008) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2008: MP2, DFT-D, and PCM study of the HMB-TCNE complex: thermodynamics, electric properties, and solvent effects journal
Title International Journal of Quantum Chemistry Issue data Hoboken : Wiley-Blackwell , 2005 ISSN 0020-76081097-461X Form. Descr. časopisy - journals Year, No. Vol. 102 no. 2 (2005) Language English Country United States of America URL Link na zdrojový dokument Public work category GII Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References - PERIODIKÁ - Súborný záznam periodika (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika ARTICLES 2005: Longitudinal NLO Properties of C2H2, HCCF, and C2F2: Electron Correlation and Vibration Effects journal
Title Linear phosphorus-boron chains Subtitle model system with huge electronic first hyperpolarizability Author info Denis Jacquemin ... [et al.] Author Jacquemin Denis
Co-authors Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Perpéte Eric A.
Source document International Journal of Quantum Chemistry. Vol. 103, no. 2 (2005), pp. 226-234. - Hoboken : Wiley-Blackwell, 2005 Keywords (hyper)polarizability electron correlation phosphorus boron Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 1482 Repercussion category STAUBITZ, Anne - ROBERTSON, Alasdair P. M. - SLOAN, Matthew E. - MANNERS, Ian. Amine- and phosphine-borane adducts : new interest in old molecules. In Chemical reviews. ISSN 0009-2665, 2010, vol. 110, no. 7, pp. 4023-4078.
PANDEY, Souvik - LOENNECKE, Peter - HEY-HAWKINS, Evamarie. Cross-dehydrocoupling : a novel synthetic route to P-B-P-B chains. In Inorganic chemistry. ISSN 0020-1669, 2014, vol. 53, no. 16, pp. 8242-8249.
POPOV, Ivan A. - AVERKIEV, Boris B. - STARIKOVA, Alyona A. et al. Assessing the viability of extended nonmetal atom chains in MnF4n+2 (M = S and Se). In Angewandte chemie : international edition. ISSN 1433-7851, 2015, vol. 54, no. 5, pp. 1476-1480.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika article