Výsledky vyhľadávania
Názov Modelovanie ultrarýchlych procesov v excitovaných stavoch molekúl Podnázov bakalárska práca Aut.údaje Claudia Čerenková; školiteľ: Šimon Budzák Autor Čerenková Claudia
Ďalší autori Budzák Šimon 1982- (Školiteľ (konzultant))
Korp. Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Vyd.údaje Banská Bystrica , 2021. - 35 s. Poznámka školské dielo dočasne nedostupné Kľúč.slová fotochémia - photochemistry excitované stavy fluorescencia Form.deskr. bakalárske práce - bachelor’s theses Jazyk dok. slovenčina Krajina Slovenská republika Systematika 54 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xk - Kvalifikačné práce Počet ex. 1, z toho voľných 0, prezenčne 1 
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Názov On the fine-tuning of the excited-state intramolecular proton transfer (ESIPT) process in 2-(2 '-hydroxybenzofuran)benzazole (HBBX) dyes Aut.údaje Elodie Heyer, Karima Benelhadj ... [et al.] Autor Heyer Elodie (16%)
Spoluautori Benelhadj Karima (16%)
Budzák Šimon 1982- (16%) UMBFP08 - Katedra chémie
Jacquemin Denis (16%)
Massue Julien (16%)
Ulrich Gilles (20%)
Zdroj.dok. Chemistry - A European Journal. Vol. 23, no. 30 (2017), pp. 7324-7336. - Weinheim : Wiley-VCH, 2017 Kľúč.slová excitované stavy prenos protónu Jazyk dok. angličtina Krajina Nemecko Systematika 54 URL Plný text pre registrovaných používateľov Kategória publikačnej činnosti ADC Číslo archívnej kópie 41990 Kategória ohlasu HUANG, Quan - GUO, Qiang - LAN, Jingbo - YOU, Jingsong. Tuning the dual emission of keto/enol forms of excited-state intramolecular proton transfer (ESIPT) emitters via intramolecular charge transfer (ICT). In Dyes and pigments. ISSN 0143-7208, 2021, vol. 193, art. no. 109497, pp. 1-10.
CHANSEN, Warinthon - YU, Jen-Shiang K. - KUNGWAN, Nawee. A TD-DFT molecular screening for fluorescence probe based on excited-state intramolecular proton transfer of 2 '-hydroxychalcone derivatives. In Journal of photochemistry and photobiology A : chemistry. ISSN 1010-6030, 2021, vol. 410, art. no. 113165, pp. 1-10.
PARK, Jong Min - NAM, Seung Han - HONG, Kyeong-Im - JEUN, Young Eun - AHN, Hyun S. - JANG, Woo-Dong. Stimuli-responsive fluorescent dyes for electrochemically tunable multi-color-emitting devices. In Sensors and actuators B : chemical. ISSN 0925-4005, 2021, vol. 332, art. no. 129534, pp. 1-8.
DING, Sha - XU, Aixiang - SUN, Aokui - XIA, Yong - LIU, Yuejun. Substituent effect on ESIPT and hydrogen bond mechanism of N-(8-quinolyl) salicylaldimine : a detailed theoretical exploration. In Spectrochimica acta. Part A : molecular and biomolecular spectroscopy. ISSN 1386-1425, 2021, vol. 245, art. no. 118937, pp. 1-7.
ZHOU, Jie - HUANG, Manna - ZHU, Xinhai - WAN, Yiqian. One-pot synthesis of dual-state emission (DSE) luminogens containing the V-shape furo[2,3-b]furan scaffold. In Chinese chemical letters. ISSN 1001-8417, 2021, vol. 32, no. 1, pp. 445-448.
GOEBEL, Dominik - RUSCH, Pascal - DUVINAGE, Daniel - BIGALL, Nadja C. - NACHTSHEIM, Boris J. Emission color-tunable oxazol(in)yl-substituted excited-state intramolecular proton transfer (ESIPT)-based luminophores. In Chemical communications. ISSN 1359-7345, 2020, vol. 56, no. 98, pp. 15430-15433.
CZERNEL, Grzegorz - BUDZIAK, Iwona - ONISZCZUK, Anna - KARCZ, Dariusz - PUSTULA, Katarzyna - GORECKI, Andrzej - MATWIJCZUK, Alicja - GLADYSZEWSKA, Bozena - GAGOS, Mariusz - NIEWIADOMY, Andrzej - MATWIJCZUK, Arkadiusz. ESIPT-related origin of dual fluorescence in the selected model 1,3,4-thiadiazole derivatives. In Molecules. ISSN 1420-3049, 2020, vol. 25, no. 18, pp. 1-22.
DWIVEDI, Bhupendra Kumar - SINGH, Vishwa Deepak - PAITANDI, Rajendra Prasad - PANDEY, Daya Shankar. Controlling aggregation and excited-state intramolecular proton transfer in BODIPYs by incorporation of 2-(2-hydroxyphenyl)quinazoline and variation of substituents. In Journal of physical chemistry C. ISSN 1932-7447, 2020, vol. 124, no. 28, pp. 15523-15532.
ILA - DANI, Reshmi - VERMA, Surya Pratap - KRISHNAMOORTHY, G. The origin of the longer wavelength emission in 2-(4-fluorophenylamino)-5-(2,4-dihydroxybenzeno)-1,3,4-thiadiazole and its analogue 2-phenylamino-5-(2-hydroxybenzono)-1,3,4-thiadiazole. In Photochemical and photobiological sciences. ISSN 1474-905X, 2020, vol. 19, no. 6, pp. 844-853.
SADEK, Omar - PERRIN, David M. - GRAS, Emmanuel. Straightforward convergent access to 2-arylated polysubstituted benzothiazoles. In Tetrahedron. ISSN 0040-4020, 2020, vol. 76, no. 14, pp. 1-8.
CHEN, Si-Hong - JIANG, Kai - XIAO, Ying - CAO, Xi-Ying - ARULKUMAR, Mani - WANG, Zhao-Yang. Recent endeavors on design, synthesis, fluorescence mechanisms and applications of benzazole-based molecular probes toward miscellaneous species. In Dyes and pigments. ISSN 0143-7208, 2020, vol. 175, art. no. 108157, pp. 1-23.
NING, Cai - XIAO, Chuanyun - LU, Ruifeng - ZHOU, Panwang. Whether the excited state intramolecular proton transfer of 1-hydroxy-2-acetonaphthone will happen? In Journal of luminescence. ISSN 0022-2313, 2020, vol. 217, art. no. 116825, pp. 1-7.
SURNAN, G. R. - BUBBLY, S. G. - GUDENNAVAR, S. B. - GAYATHRI, V. Benzimidazole and benzothiazole conjugated Schiff base as fluorescent sensors for Al3+ and Zn2+. In Journal of photochemistry and photobiology A : chemistry. ISSN 1010-6030, 2019, vol. 382, art. no. 111947, pp. 1-8.
EBINA, Masanori - KONDO, Yusuke - IWASA, Takeshi - TAKETSUGU, Tetsuya. Low-lying excited states of hqxcH and Zn-hqxc complex : toward understanding intramolecular proton transfer emission. In Inorganic chemistry. ISSN 0020-1669, 2019, vol. 58, no. 7, pp. 4686-4698.
HILL, Nicholas S. - COOTE, Michelle L. A comparison of methods for theoretical photochemistry : applications, successes and challenges. In Annual reports in computational chemistry. Amsterdam : Elsevier, 2019. Vol. 15. ISBN 978-0-12-817120-2, pp. 203-285.
HUANG, Manna - ZHOU, Jie - XU, Ke - ZHU, Xinhai - WAN, Yiqian. Enhancement of the excited-state intramolecular proton transfer process to produce all-powerful DSE molecules for bridging the gap between ACQ and AIE. In Dyes and pigments. ISSN 0143-7208, 2019, vol. 160, pp. 839-847.
YIN, Hang - ZHANG, Yu-Mo - ZHAO, Hui-Fang - YANG, GuoJian - SHI, Ying - ZHANG, Sean Xiao-An - DING, Da-Jun. Optical anti-counterfeiting of a single molecule by two solvents based on intra- and intermocular excited state proton transfer mechanisms. In Dyes and pigments. ISSN 0143-7208, 2018, vol. 159, pp. 506-512.
MEISNER, Quinton J. - YOUNES, Ali H. - YUAN, Zhao - SREENATH, Kesavapillai - HURLEY, Joseph J. M. - ZHU, Lei. Excitation-dependent multiple fluorescence of a substituted 2-(2 '-hydroxyphenyl)benzoxazole. In Journal of physical chemistry A. ISSN 1089-5639, 2018, vol. 122, no. 47, pp. 9209-9223.
CHEN, Liyan - PARK, Sang Jun - WU, Di - KIM, Hwan Myung - YOON, Juyoung. A two-photon ESIPT based fluorescence probe for specific detection of hypochlorite. In Dyes and pigments. ISSN 0143-7208, 2018, vol. 158, pp. 526-532.
DWIVEDI, Bhupendra Kumar - SINGH, Vishwa Deepak - PAITANDI, Rajendra Prasad - PANDEY, Daya Shankar. Substituent-directed ESIPT-coupled aggregation-induced emission in near-infrared-emitting quinazoline derivatives. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 20, pp. 2672-2682.
ZHOU, Panwang - ZHAO, Li. Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range-separated time-dependent density functional theory. In International journal of quantum chemistry. ISSN 0020-7608, 2018, vol. 118, no. 15, pp. 1-10.
WANG, Jiao - YU, Jie-Hui - YANG, Qing-Feng - XU, Ji-Qing. New thiocyanatocadmate and halo-thiocyanatocadmates modified by imidazole or triazole derivatives : synthesis, structural characterization, and photoluminescence property. In Journal of cluster science. ISSN 1040-7278, 2018, vol. 29, no. 3, pp. 499-508.
MAKHAL, Subhash Chandra - BHATTACHARYYA, Arghyadeep - GHOSH, Soumen - GUCHHAIT, Nikhil. A spectroscopic exploration of the influence of charge donor group on ESIPT process and its consequences in a salicylimine. In Journal of photochemistry and photobiology A : chemistry. ISSN 1010-6030, 2018, vol. 358, pp. 138-146.
ZHAO, Jinyu - PENG, Jiang - CHEN, Peng - WANG, Haoran - XUE, Pengchong - LU, Ran. Mechanofluorochromism of difluoroboron beta-ketoiminate boron complexes functionalized with benzoxazole and benzothiazole. In Dyes and pigments. ISSN 0143-7208, 2018, vol. 149, pp. 276-283.
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Názov Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules Aut.údaje Šimon Budzák, Giovanni Scalmani, Denis Jacquemin Autor Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
Spoluautori Scalmani Giovanni (20%)
Jacquemin Denis (40%)
Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017 Kľúč.slová excitované stavy predpovede geometrií metódy spriahnutých klastrov CASPT2 Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 41443 Kategória ohlasu MARSILI, Emanuele - PRLJ, Antonio - CURCHOD, Basile F. E. Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. In Physical chemistry chemical physics. ISSN 1463-9076, 2021, vol. 23, no. 23, pp. 12945-12949.
CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
KRETZ, Bernhard - EGGER, David A. Accurate molecular geometries in complex excited-state potential energy surfaces from time-dependent density functional theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 1, pp. 357-366.
GROTJAHN, Robin - LAUTER, Gregor J. - HAASLER, Matthias - KAUPP, Martin. Evaluation of local hybrid functionals for electric properties : dipole moments and static and dynamic polarizabilities. In Journal of physical chemistry A. ISSN 1089-5639, 2020, vol. 124, no. 40, pp. 8346-8358.
GROTJAHN, Robin - KAUPP, Martin. Validation of local hybrid functionals for excited states : structures, fluorescence, phosphorescence, and vibronic spectra. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5821-5834.
VIKRAMADITYA, Talapunur - LIN, Shiang-Tai. Accurate prediction of vertical emission from excited-state tuning of range-separated density functional theory. In Journal of physical chemistry C. ISSN 1932-7447, 2020, vol. 124, no. 33, pp. 17964-17970.
LI YUAN-YUAN - HU ZHU-BIN - SUN HAI-TAO - SUN ZHEN-RONG. Density functional theory studies on the excited-state properties of Bilirubin molecule. In Acta physica Sinica. ISSN 1000-3290, 2020, vol. 69, no. 16, pp. [1-8].
PARK, Jae Woo - AL-SAADON, Rachael - MACLEOD, Matthew K. - SHIOZAKI, Toru - VLAISAVLJEVICH, Bess. Multireference electron correlation methods : journeys along potential energy surfaces. In Chemical reviews. ISSN 0009-2665, 2020, vol. 120, no. 13, pp. 5878-5909.
SCOTT, Thais R. - HERMES, Matthew R. - SAND, Andrew M. - OAKLEY, Meagan S. - TRUHLAR, Donald G. - GAGLIARDI, Laura. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 1.
WANG, Jun - DURBEEJ, Bo. How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries? In Journal of computational chemistry. ISSN 0192-8651, 2020, vol. 41, no. 18, pp. 1718-1729.
FANG, Changfeng - DURBEEJ, Bo. Calculation of free-energy barriers with TD-DFT : a case study on excited-state proton transfer in indigo. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 40, pp. 8485-8495.
GROTJAHN, Robin - FURCHE, Filipp - KAUPP, Martin. Development and implementation of excited-state gradients for local hybrid functionals. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 10, pp. 5508-5522.
DASH, Monika - FELDT, Jonas - MORONI, Saverio - SCEMAMA, Anthony - FILIPPI, Claudia. Excited states with selected configuration interaction-quantum Monte Carlo : chemically accurate excitation energies and geometries. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 9, pp. 4896-4906.
CHATTOPADHYAY, Sudip. Simplified treatment of electronic structures of the lowest singlet and triplet states of didehydropyrazines. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 28, pp. 5980-5994.
SCOTT, Thais - NIEMAN, Reed - LUXON, Adam - ZHANG, Boyi - LISCHKA, Hans - GAGLIARDI, Laura - PARISH, Carol A. A multireference ab initio study of the diradical isomers of pyrazine. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 10, pp. 2049-2057.
BIJINA, Padinjare Veetil - SURESH, Cherumuttathu H. Hidden dicarbene nature of acetylenes and captodative bonding on carbon. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 23, pp. 3266-3272.
BICZYSKO, Malgorzata - KRUPA, Justyna - WIERZEJEWSKA, Maria. Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light. In Faraday discussions. ISSN 1359-6640, 2018, vol. 212, pp. 421-441.
ROBINSON, David. Comparison of the transition dipole moments calculated by TDDFT with high level wave function theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 10, pp. 5303-5309.
MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
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Názov Štúdium vplyvu prostredia na vlastnosti molekúl v excitovaných stavoch Podnázov diplomová práca Aut.údaje Iveta Pakosová; školiteľ: Miroslav Medveď Autor Pakosová Iveta
Ďalší autori Medveď Miroslav 1971- (Školiteľ (konzultant))
Korp. Univerzita Mateja Bela . Fakulta prírodných vied . Katedra chémie , Banská Bystrica, Slovensko Vyd.údaje Banská Bystrica , 2015. - 57 s. Kľúč.slová excitované stavy dipólový moment polarizovateľnosť mikrosolvatácia Jazyk dok. slovenčina Krajina Slovenská republika Systematika 544 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xk - Kvalifikačné práce Počet ex. 1, z toho voľných 0, prezenčne 1 kniha
Názov Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects Aut.údaje Miroslav Medveď, Šimon Budzák, Tadeusz Pluta Autor Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Spoluautori Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Pluta Tadeusz (30%)
Zdroj.dok. Theoretical Chemistry Accounts. Vol. 134, no. 6 (2015), pp. [1-14]. - Heidelberg : Springer Verlag, 2015 Kľúč.slová excited states dipole moment polarizability solvent effects excitované stavy dipólový moment polarizovateľnosť solvatačné efekty Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 33190 Kategória ohlasu NANDA, Kaushik D. - KRYLOV, Anna I. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism : theory, implementation, and benchmarks. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20, pp. [1-16].
HEID, Esther - HUNT, Patricia A. - SCHROEDER, Christian. Evaluating excited state atomic polarizabilities of chromophores. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 13, pp. 8554-8563.
HEID, Esther - SZABADI, Andras - SCHROEDER, Christian. Quantum mechanical determination of atomic polarizabilities of ionic liquids. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 16, pp. 10992-10996.
BLUNT, Nick S. - NEUSCAMMAN, Eric. Excited-state diffusion Monte Carlo calculations : a simple and efficient two-determinant Ansatz. In Journal of chemical theory and computation. ISSN 1549-9618, 2019, vol. 15, no. 1, pp. 178-189.
SHARIPOV, Alexander S. - LOUKHOVITSKI, Boris I. - PELEVKIN, Alexey V. - KOBTSEV, Vitaly D. - KOZLOV, Dimitrii N. Polarizability of electronically excited molecular oxygen : theory and experiment. In Journal of physics B : atomic molecular and optical ISSN 0953-4075, 2019, vol. 52, no. 4.
SHARIPOV, Alexander S. - LOUKHOVITSKI, Boris I. Small atomic clusters : quantum chemical research of isomeric composition and physical properties. In Structural chemistry. ISSN 1040-0400, 2019, vol. 30, no. 6, pp. 2057-2084.
SCHEURER, Maximilian - FRANSSON, Thomas - NORMAN, Patrick - DREUW, Andreas - REHN, Dirk R. Complex excited state polarizabilities in the ADC/ISR framework. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7, pp. [1-22].
LUKHOVITSKII, B. - SHARIPOV, A. S. - ARSENT'EV, I. - KUZMITSKII, V. V. - PENYAZKOV, O. G. On the refractive index of a gas under high-thermal-nonequilibrium conditions. In Journal of engineering physics and thermophysics. ISSN 1062-0125, 2020, vol. 93, no. 4, pp. 850-857.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov Solvents effect on excited-state polarizabilities with the corrected linear-response model Aut.údaje Šimon Budzák, Miroslav Medveď, Benedetta Mennucci, Denis Jacquemin Autor Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Spoluautori Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Mennucci Benedetta (25%)
Jacquemin Denis (25%)
Zdroj.dok. CESTC 2014 : Central European symposium on theoretical chemistry : book of abstracts : 21-25 September 2014, Nagybörzsöny, Hungary. S. 54. - Budapešť : Connections 2000 KFT, 2014 ; CESTC 2014 stredoeurópske sympózium Kľúč.slová efekt rozpúšťadla excitované stavy polarizovateľnosť modely lineárnej odozvy - linear response models Jazyk dok. angličtina Krajina Maďarsko Systematika 54 Kategória publikačnej činnosti AFG Číslo archívnej kópie 33066 Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
Názov Theoretical study (CC2, DFTand PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions Aut.údaje Pavel Mach ... [et al.] Autor Mach Pavel (20%)
Spoluautori Budzák Šimon 1982- (20%) UMBFP08 - Katedra chémie
Juhász György (20%)
Medveď Miroslav 1971- (20%) UMBFP08 - Katedra chémie
Kyseľ Ondrej 1937- (20%) UMBFP08 - Katedra chémie
Zdroj.dok. Journal of Molecular Modeling. Vol. 20, no. 6 (2014), pp. [1-15]. - Heidelberg : Springer-Verlag, 2014 Kľúč.slová DFT metóda komplexy s prenosom náboja excitované stavy ionizačné potenciály DFT method excited states ionization potentials thioamides Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 30532 Kategória ohlasu KOLESNIKOVA, Tatiana S. - CHERNOV'YANTS, Margarita S. - KLETSKII, Mikhail E. - BUROV, Oleg N. - BONDARENKO, Gennady I. - KNYAZEV, Pavel A. Charge transfer complexes formed by heterocyclic thioamides and tetracyanoethylene : experimental and theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2017, vol. 121, no. 37, pp. 7000-7008.
DU, Likai - GENG, Cuihuan - ZHANG, Dongju - LAN, Zhenggang - LIU, Chengbu. Atomic resolution insights into the structural aggregations and optical properties of neat imidazolium-based ionic liquids. In Journal of physical chemistry B. ISSN 1520-6106, 2016, vol. 120, no. 27, pp. 6721-6729.
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Názov Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model Aut.údaje Šimon Budzák ... [et al.] Autor Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Spoluautori Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Mennucci Benedetta (25%)
Jacquemin Denis (25%)
Zdroj.dok. The Journal of Physical Chemistry A. Vol. 118, no. 30 (2014), pp. 5652-5656. - Washington : The American Chemical Society, 2014 Kľúč.slová excitované stavy polarizovateľnosť efekt rozpúšťadla excited states polarizability solvent effect Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 30696 Kategória ohlasu PETRONE, Alessio - CEREZO, Javier - AVILA FERRER, Francisco J. et al. Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches. In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 21, pp. 5426-5438.
HEID, Esther - HUNT, Patricia A. - SCHROEDER, Christian. Evaluating excited state atomic polarizabilities of chromophores. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 13, pp. 8554-8563.
SAMANI, Mandana Tarakame - HASHEMIANZADEH, Seyed Majid. Study of solvent effect on thermodynamic stability and electron efficiency of MZ-341 dye. In Journal of molecular liquids. ISSN 0167-7322, 2019, vol. 273, pp. 27-32.
GIOVANNINI, Tommaso - RISO, Rosario Roberto - AMBROSETTI, Matteo - PUGLISI, Alessandra - CAPPELLI, Chiara. Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles : linear and corrected linear response regimes. In Journal of chemical physics. ISSN 0021-9606, 2019, vol. 151, no. 17, pp. 1-14.
BIAGGNE, Austin - KNOWLTON, William B. - YURKE, Bernard - LEE, Jeunghoon - LI, Lan. Substituent effects on the solubility and electronic properties of the cyanine dye Cy5 : density functional and time-dependent density functional theory calculations. In Molecules. ISSN 1420-3049, 2021, vol. 26, no. 3, pp. 1-15.
HEID, Esther - HEINDL, Moritz - DIENSTL, Patricia - SCHROEDER, Christian. Additive polarizabilities of halides in ionic liquids and organic solvents. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 149, no. 4.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy (1) - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný
Názov CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states Aut.údaje Miroslav Melicherčík ... [et al.] Autor Melicherčík Miroslav 1984- (25%) UMBFP05 - Katedra informatiky
Spoluautori Pašteka Lukáš Felix (25%)
Neogrády Pavel (25%)
Urban Miroslav (25%)
Zdroj.dok. Molecular Physics. Vol. 110, no. 18 (2012), pp. 2219-2237. - Abingdon : Taylor & Francis Group, 2012 Kľúč.slová acetón dipólový moment excitované stavy acetone dipole moment excited states Heslá geogr. 3 53 Jazyk dok. angličtina Krajina Spojené štáty Systematika 53 Kategória publikačnej činnosti ADC Číslo archívnej kópie 33757 Kategória ohlasu PREZHDO, O.V. - ZUBKOVA, V.V. - OLAN, K. - PREZHDO, V.V. A simple model for prediction of dipole moments of isolated molecules. In Journal of molecular structure. ISSN 0022-2860, 2013, vol. 1053, pp. 141-149.
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HEAD-GORDON, M. Untitled. In Molecular physics. ISSN 0026-8976, 2013, vol. 111, no. 5, p. 605.
FISANOVA, Jana - CERNUSAK, Ivan - KELLOE, Vladimir. Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one link with biological activity. In Journal of molecular modeling. ISSN 1610-2940, 2012, vol. 18, no. 10, pp. 4751-4759.
BUDZÁK, Šimon - MEDVEĎ, Miroslav - MENNUCCI, Benedetta - JACQUEMIN, Denis. Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 30, pp. 5652-5656.
MEDVEĎ, Miroslav - BUDZÁK, Šimon - PLUTA, Tadeusz. Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. In Theoretical chemistry accounts. ISSN 1432-881X, 2015, vol. 134, no. 6, pp. [1-14].
RENGE, Indrek. Solvent induced transformations of n-pi* absorption in formaldehyde, acetaldehyde, and acetone. In Journal of physical chemistry A. ISSN 1089-5639, 2015, vol. 119, no. 32, pp. 8599-8610.
SUVITHA, Ambigapathy - VENKATARAMANAN, Natarajan Sathiyamoorthy. DFT calculations on polarizabilities and hyperpolarizabilities for the neutral and anionic yttrium oxide clusters. In Journal of theoretical & computational chemistry. ISSN 0219-6336, 2015, vol. 14, no. 7, art. no. 1550049.
SHASTRI, Aparna - SINGH, Param Jeet. Vibrational modes in excited Rydberg states of acetone : a computational study. In Journal of quantitative spectroscopy & radiative transfer. ISSN 0022-4073, 2016, vol. 173, pp. 92-105.
BUDZAK, Simon - LAURENT, Adele D. - LAURENCE, Christian - MEDVED, Miroslav - JACQUEMIN, Denis. Solvatochromic shifts in UV-Vis absorption spectra : the challenging case of 4-Nitropyridine N-Oxide. In Journal of chemical theory and computation. ISSN 1549-9618, 2016, vol. 12, no. 4, pp. 1919-1929.
HALDAR, Tapas - BAGCHI, Sayan. Electrostatic interactions are key to C=O n-pi* shifts : an experimental proof. In Journal of physical chemistry letters. ISSN 1948-7185, 2016, vol. 7, no. 12, pp. 2270-2275.
NANDA, Kaushik D. - KRYLOV, Anna I. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: theory, implementation, and benchmarks. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20.
HEID, Esther - SZABADI, Andras - SCHROEDER, Christian. Quantum mechanical determination of atomic polarizabilities of ionic liquids. In Physical chemistry chemical physics. ISSN 1463-9076, 2018, vol. 20, no. 16, pp. 10992-10996.
LOOS, Pierre-Francois - LIPPARINI, Filippo - BOGGIO-PASQUA, Martial - SCEMAMA, Anthony - JACQUEMIN, Denis. A mountaineering strategy to excited states : highly accurate energies and benchmarks for medium sized molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2020, vol. 16, no. 3, pp. 1711-1741.
SCHEURER, Maximilian - FRANSSON, Thomas - NORMAN, Patrick - DREUW, Andreas - REHN, Dirk R. Complex excited state polarizabilities in the ADC/ISR framework. In Journal of chemical physics. ISSN 0021-9606, 2020, vol. 153, no. 7, pp. 1-22.
MA, Junyang - COUDERT, L. H. - BILLARD, F. - BOURNAZEL, M. - LAVOREL, B. - WU, Jian - MAROULIS, G. - HARTMANN, J-M - FAUCHER, O. Echo-assisted impulsive alignment of room-temperature acetone molecules. In Physical review research. ISSN 2643-1564, 2021, vol. 3, no. 2, pp. [1-13].
SHARIPOV, Alexander S. - PELEVKIN, Alexey - LOUKHOVITSKI, Boris. A simple semiempirical model for the static polarizability of electronically excited atoms and molecules. In Chinese physics B. ISSN 1674-1056, 2023, vol. 32, no. 4, pp. 1-12.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika 
článok
Názov Dipole moment and polarizability of the low-lying excited states of uracil Aut.údaje Tadeusz Pluta ... [et al.] Autor Pluta Tadeusz (25%)
Spoluautori Kolaski Maciej (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Zdroj.dok. Chemical physics letters. Vol. 546 (2012), pp. 24-29. - Amsterdam : Elsevier B.V., 2012 Kľúč.slová uracil dipólový moment polarizovateľnosť excitované stavy dipole moment polarizability excited states Jazyk dok. angličtina Krajina Holandsko Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 23320 Kategória ohlasu ALPARONE, Andrea. Response electric properties of alpha-helix polyglycines : A CAM-B3LYP DFT investigation. In Chemical physics letters. ISSN 0009-2614, 2013, vol. 563, pp. 88-92.
ALPARONE, Andrea. Linear and nonlinear optical properties of nucleic acid bases. In Chemical physics. ISSN 0301-0104, 2013, vol. 410, pp. 90-98.
ALPARONE, A. Evolution of electric dipole (Hyper)polarizabilities of β-strand polyglycine single chains : an Ab initio and DFT theoretical study. In Journal of physical chemistry A. ISSN 1089-5639, 2013, vol. 117, no. 24, pp. 5184-5194.
ALPARONE, Andrea. Static and dynamic electronic (Hyper)polarizabilities of dimethylnaphthalene isomers : characterization of spatial contributions by density analysis. In Scientific world journal. ISSN 1537-744X, 2013, art. no. 832682, pp. 1-10.
SUN, Shuai - BROWN, Alex. Simulation of the resonance Raman spectrum for uracil. In Journal of physical chemistry A. ISSN 1089-5639, 2014, vol. 118, no. 39, pp. 9228-9238.
ALPARONE, Andrea. Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers. In Molecular physics. ISSN 0026-8976, 2014, vol. 112, no. 13, pp. 1755-1760.
ALPARONE, Andrea. Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil : a polarized continuum model investigation. In Scientific world journal. ISSN 1537-744X, 2013, art. no. 652124, pp. 1-8.
FRANZ, Jan - GIANTURCO, Franco A. - BACCARELLI, Isabella. Low-energy positron scattering from gas-phase uracil. In European physical journal D. ISSN 1434-6060, 2014, vol. 68, no. 7, art. no. 183, pp. 1-9.
ANDERSON, E. K. - BOADLE, R. A. - MACHACEK, J. R. - CHIARI, L. - MAKOCHEKANWA, C. - BUCKMAN, S. J. - BRUNGER, M. J. - GARCIA, G. - BLANCO, F. - INGOLFSSON, O. - SULLIVAN, J. P. Low energy positron interactions with uracil-total scattering, positronium formation, and differential elastic scattering cross sections. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 141, no. 3, pp. [1-9].
GRAF, Nora K. - FRIESE, Daniel H. - WINTER, Nina O. C. - HAETTIG, Christof. Excited state polarizabilities for CC2 using the resolution-of-the-identity approximation. In Journal of chemical physics. ISSN 0021-9606, 2015, vol. 143, no. 24.
HADJI, Djebar - RAHMOUNI, Ali. Molecular structure, linear and nonlinear optical properties of some cyclic phosphazenes : a theoretical investigation. In Journal of molecular structure. ISSN 0022-2860, 2016, vol. 1106, pp. 343-351.
MACHACEK, J. R. - BLANCO, F. - GARCIA, G. - BUCKMAN, S. J. - SULLIVAN, J. P. Regularities in positronium formation for atoms and molecules. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2016, vol. 49, no. 6.
NANDA, Kaushik D. - KRYLOV, Anna I. Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism : theory, implementation, and benchmarks. In Journal of chemical physics. ISSN 0021-9606, 2016, vol. 145, no. 20, pp. [1-16].
MA, Yingjin - KNECHT, Stefan - REIHER, Markus. Multiconfigurational effects in theoretical resonance raman spectra. In ChemPhysChem. ISSN 1439-4235, 2017, vol. 18, no. 4, pp. 384-393.
LARA, A. - RIQUELME, M. - VOHRINGER-MARTINEZ, E. Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges. In Journal of computational chemistry. ISSN 0192-8651, 2018, vol. 39, no. 22, pp. 1728-1737.
RIQUELME, Maximilian - LARA, Alejandro - MOBLEY, David L. - VERSTRAELEN, Toon - MATAMALA, Adelio R. - VOHRINGER-MARTINEZ, Esteban. Hydration free energies in the FreeSolv database calculated with polarized iterative hirshfeld charges. In Journal of chemical information and modeling. ISSN 1549-9596, 2018, vol. 58, no. 9, pp. 1779-1797.
CHOLUJ, Marta - KOZLOWSKA, Justyna - BARTKOWIAK, Wojciech. Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules. In International journal of quantum chemistry. ISSN 0020-7608, 2018, vol. 118, no. 17.
KURONUMA, Makoto - SATO, Takehito - ARAKI, Yasuyuki - MORI, Tadashi - SAKAMOTO, Seiji - INOUE, Yoshihisa - ITO, Osamu - WADA, Takehiko. Transient circular dichroism measurement of the excited triplet state of pristine hexahelicene in solution at room temperature. In Chemistry letters. ISSN 0366-7022, 2019, vol. 48, no. 4, pp. 357-360.
KOZLOWSKA, Justyna - LIPKOWSKI, Pawel - ROZTOCZYNSKA, Agnieszka - BARTKOWIAK, Wojciech. DFT and spatial confinement : a benchmark study on the structural and electrical properties of hydrogen bonded complexes. In Physical chemistry chemical physics. ISSN 1463-9076, 2019, vol. 21, no. 31, pp. 17253-17273.
Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ Odkazy PERIODIKÁ-Súborný záznam periodika nerozpoznaný