Výsledky vyhľadávania
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 
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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.
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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 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.
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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.
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Názov MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important? Aut.údaje Ondrej Kyseľ ...[et al.] Autor Kyseľ Ondrej 1937- (25%)
Spoluautori Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Mach Pavel (25%)
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Zdroj.dok. International Journal of Quantum Chemistry. Vol. 110, no. 9 (2010), pp. 1712-1728. - Hoboken : Wiley-Blackwell, 2010 Kľúč.slová komplexy metylbenzénu - TCNE dipólový moment polarizovateľnosť methylbenzene-TCNE complexes dipole moment polarizability MP2 metóda infračervené spektrum IR spectra Jazyk dok. angličtina Krajina Spojené štáty Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 15634 Kategória ohlasu 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.
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Názov Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method Súbež.n. Porovnávacie výpočty niektorých molekulových vlastností O2, CN a niekoľkých ďalších malých radikálov použitím ROHF-CCSD(T) metódy Aut.údaje Pavel Neogrády, Miroslav Medveď, Ivan Černušák, Miroslav Urban Spoluautori Neogrády Pavel (25%%)
Ďalší autori Medveď Miroslav 1971- (25%%) UMBFP08 - Katedra chémie
Černušák Ivan (Autor) (25%%)
Urban Miroslav (Autor) (25%%)
Zdroj.dok. Molecular Physics. Vol. 100, no. 5 (2002), pp. 541-560. - Abingdon : Taylor & Francis Group, 2002 Kľúč.slová radikály CCSD(T) metóda elektrónová afinita polarizovateľnosť radicals CCSD(T) method electron affinities polarizability Jazyk dok. angličtina Systematika 54 Kategória publikačnej činnosti ADC Číslo archívnej kópie 7012 Kategória ohlasu JIANG, Wanyi - DEYONKER, Nathan J. - WILSON, Angela K. Multireference character for 3d transition-metal-containing molecules. In Journal of chemical theory and computation. ISSN 1549-9618, 2012, vol. 8, no. 2, pp. 460-468.
BALABIN, Roman M. On the relation between basis set convergence and electron correlation : a critical test for modern ab initio quantum chemistry on a "mindless" data set. In Structural chemistry. ISSN 1040-0400, 2011, vol. 22, no. 5, pp. 1047-1051.
RAVICHANDRAN, Lalitha - VAVAL, Nayana - PAL, Sourav. Effect of triples to dipole moments in Fock-space multireference coupled cluster method. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 876-883.
RADON, Mariusz - BROCLAWIK, Ewa - PIERLOOT, Kristine. DFT and Ab initio study of iron-oxo porphyrins : may they have a low-lying iron(V)-oxo electromer? In Journal of chemical and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 898-908.
DRAINE, B.T. Physics of the interstellar and intergalactic medium. In Physics of interstellar and intergalactic medium. Princeton : Princeton University Press, 2011. ISBN 978-0-691-12213-7, pp. 1-540.
McCARROLL, Ronald. Influence of internal rotation on exothermic reactions between neutral molecules at low temperatures. In Journal of physical chemistry A. ISSN 1089-5639, 2009, vol. 113, no. 52, pp. 14845-14850.
LORIOT, V. - HERTZ, E. - FAUCHER, O. - LAVOREL, B. Measurement of high order Kerr refractive index of major air components. In Optics express. ISSN 1094-4087, 2009, vol. 17, no. 16, pp. 13429-13434.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
JANA, Debasis - DATTA, Dipayan - MUKHERJEE, Debashis. A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals. In Chemical physics. ISSN 0301-0104, 2006, vol. 329, no. 1-3, pp. 290-306.
SHUĽGA, Yu. M. - MARTYNENKO, V.M. - SHESTAKOV, A.F. et al. Doping of fullerite with molecular oxygen at low temperature and pressure. In Russian chemical bulletin. ISSN 1066-5285, 2006, vol. 55, no. 4, pp. 687-696.
BIELSA, F. - BATTESTI, R. - ROBILLIARD, C. et al. Kerr effect of molecular oxygen at lambda=1064 nm. In European physical journal D. ISSN 1434-6060, 2005, vol. 36, no. 3, pp. 261-269.
THOGERSEN, L. - OLSEN, J. A coupled cluster and full configuration interaction study of CN and CN-. In Chemical physics letters. ISSN 0009-2614, 2004, vol. 393, no. 1-3, pp. 36-43.
FISER, J. - BOUBLIK, T. - POLAK, R. Combining rule for interaction energies of the (CO)(2), (N-2)(2) and CO-N-2 complexes. In Molecular physics. ISSN 0026-8976, 2003, vol. 101, no. 23-24, pp. 3409-3418.
ERVIN, K.M. - ANUSIEWICZ, W. - SKURSKI, P. et al. The only stable state of O-2(-) is the X (2)Pi(g) ground state and it (still!) has an adiabatic electron detachment energy of 0.45 eV. In Journal of physical chemistry A. ISSN 1089-5639, 2003, vol. 107, no. 41, pp. 8521-8529.
CHEN, E.S. - CHEN, E.C.M. Semiempirical characterization of homonuclear diatomic ions: 6. Group VI and VII anions. In Journal of physical chemistry A. ISSN 1089-5639, 2003, vol. 107, no. 1, pp. 169-177.
JEZIORSKA, M. - BUKOWSKI, R. - CENCEK, W. et al. On the performance of bond functions and basis set extrapolation techniques in high-accuracy calculations of interatomic potentials : a helium dimer study. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2003, vol. 68, no. 3, pp. 463-488.
POLAK, R. - FISER, J. The rovibrational dependence of the N-14 nuclear quadrupole coupling constants in the X-2 Sigma(+) and B-2 Sigma(+) states of CN from the multireference CI approach. In Collection of Czechoslovak chemical communications. ISSN 0010-0765, 2003, vol. 68, no. 3, pp. 509-528.
ZAHRADNIK, R. - SROUBKOVA, L. Estimates of quantum chemical molecular characteristics for complete basis sets. In Israel journal of chemistry. ISSN 0021-2148, 2003, vol. 43, no. 3-4, pp. 243-265.
BROOKE, James S.A. - RAM, Ram S. - WESTERN, Colin M. et al. Einstein a coefficients and oscillator strenghts for the A(2)Pi-X-2 Sigma(+) (RED) And B-2 Sigma(+)-X-2 Sigma(+) (Violet) systems and rovibrational transitions in the X-2 Sigma(+) state of CN. In Astrophysical journal supplement series. ISSN 0067-0049, 2014, vol. 210, no. 2, article no. 23.
PASCHOAL, Diego - COSTA, Marcello F. - JUNQUEIRA, Georgia M.A. et al. Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules. In Atomic and molecular nonlinear optics: theory, experiment and computation : a homage to the pioneering work of Stanislaw Kielich (1925-1993). Amsterdam : IOS Press, 2011. ISBN 978-1-60750-742-0, pp. 129-146.
TARAZKAR, Maryam - ROMANOV, Dmitri A. - LEVIS, Robert J. Theoretical study of second-order hyperpolarizability for nitrogen radical cation. In Journal of physics B - Atomic molecular and optical physics. ISSN 0953-4075, 2015, vol. 48, no. 9, article no. 094019.
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článok
Názov Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN and NO Aut.údaje Miroslav Medveď, Miroslav Urban, Vladimír Kellö, Geerd H. F. Diercksen Preklad názvu podnázvu : Testovanie kvality ROHF-CCSD(T) výpočtov statických polarizovateľností dvojatómových radikálov Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Urban Miroslav
Kellö Vladimír
Diercksen Geerd H. F.
Zdroj.dok. Journal of Molecular Structure : THEOCHEM. Vol. 547, no. 1-3 (2001), pp. 219-232. - Amsterdam : Elsevier B.V., 2001 Kľúč.slová chémia - chemistry ROHF-CCSD(T) metóda radikály polarizovateľnosť Systematika 542 Kategória publikačnej činnosti ADC Kategória ohlasu RAVICHANDRAN, Lalitha - BHATTACHARYA, Debarati - VAVAL, Nayana - PAL, Sourav. Fock-space multi-reference coupled-cluster response with the effect of triples on dipole moment of ClO and SF radicals. In Journal of chemical sciences. ISSN 0974-3626, 2012, vol. 124, no. 1, pp. 223-232.
RAVICHANDRAN, Lalitha - VAVAL, Nayana - PAL, Sourav. Effect of triples to dipole moments in Fock-space multireference coupled cluster method. In Journal of chemical theory and computation. ISSN 1549-9618, 2011, vol. 7, no. 4, pp. 876-883.
HAMMOND, Jeff R. - DE JONG, Wibe A. - KOWALSKI, Karol. Coupled-cluster dynamic polarizabilities including triple excitations. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 22, article no. 224102.
MANOHAR, Prashant Uday - PAL, Sourav. Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory. In Chemical physics letters. ISSN 0009-2614, 2007, vol. 438, no. 4-6, pp. 321-325.
BUTYRSKII, A. M. - ZON, B. A. A quantum-defect theory of molecular electronic polarizability. In Journal of experimental and theoretical physics. ISSN 1063-7761, 2006, vol. 103, no. 3, pp. 360-364.
BOTEK, E. - CHAMPAGNE, B. Semiempirical time-dependent unrestricted Hartree-Fock approach for the determination of molecular linear and nonlinear optical properties. In Chemical physics letters. ISSN 0009-2614, 2004, vol. 387, no. 1-3, pp. 130-135.
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Názov Vibrational contributions to electric molecular properties Aut.údaje Miroslav Medveď, Miroslav Urban Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Urban Miroslav
Zdroj.dok. EUCO-CC3, 4-8 September 2000. S. 36. - Budapest : 2000 Kľúč.slová chémia - chemistry pohyb vibračný polarizovateľnosť dipólová CCSD(T) metóda Systematika 54 Kategória publikačnej činnosti AFG Katal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Báza dát xpca - PUBLIKAČNÁ ČINNOSŤ nerozpoznaný
Názov Anisotropic dipole polarizabilities and quadrupole moments of openshell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems Aut.údaje Miroslav Medveď, P. W. Fowler, J. M. Hutson Preklad názvu podnázvu : Anizotropické dipólové polarizovateľnosti a kvadrupólové momenty atómov a iónov s otvorenými elektrónovými vrstvami Autor Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Spoluautori Fowler P. W.
Hutson J. M.
Zdroj.dok. Molecular Physics. Vol. 98, no. 7 (2000), pp. 453-463. - Abingdon : Taylor & Francis Group, 2000 Kľúč.slová polarizovateľnosť kvadrupólový moment metódy CASSCF a CASPT2 Systematika 54 Kategória publikačnej činnosti ADC Kategória ohlasu PABST, Stefan - SYTCHEVA, Arina - MOULET, Antoine et al. Theory of attosecond transient-absorption spectroscopy of krypton for overlapping pump and probe pulses. In Physical review A. ISSN 1050-2947, 2012, vol. 86, no. 6, article no. 063411.
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