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Title Theoretical Chemistry Accounts Issue data Heidelberg : Springer Verlag , 2015 ISSN 1432-881X Form. Descr. časopisy - journals, elektronické časopisy - electronic journals Year, No. Vol. 134 no. 6 (2015) Language English Country Germany 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 2015: Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects 
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Title Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects Author info Miroslav Medveď, Šimon Budzák, Tadeusz Pluta Author Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
Co-authors Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Pluta Tadeusz (30%)
Source document Theoretical Chemistry Accounts. Vol. 134, no. 6 (2015), pp. [1-14]. - Heidelberg : Springer Verlag, 2015 Keywords excited states dipole moment polarizability solvent effects excitované stavy dipólový moment polarizovateľnosť solvatačné efekty Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 33190 Repercussion category 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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References (1) - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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Title Theoretical analysis of charge-transfer electronic spectra of methylated benzenes -TCNE complexes including solvent effects: approaching experiment Author info Pavel Mach ... [et al.] Author Mach Pavel (25%)
Co-authors Budzák Šimon 1982- (25%) UMBFP08 - Katedra chémie
Medveď Miroslav 1971- (25%) UMBFP08 - Katedra chémie
Kysel Ondrej (25%) UMBFP08 - Katedra chémie
Source document Theoretical Chemistry Accounts. Vol. 131, no. 9 (2012), pp. 1268-1282. - Heidelberg : Springer Verlag, 2012 Keywords prenos náboja excitačná energia CC2 vplyv rozpúšťadla charge transfer complexes excitation energy PCM solvent effects Language English Country United States of America systematics 54 Public work category ADC No. of Archival Copy 23323 Repercussion category TSUJI, Y. - YOSHIZAWA, K. Current rectification through π-π Stacking in multilayered donor-acceptor cyclophanes. In Journal of physical chemistry C. ISSN 1932-7447, 2012, vol. 116, no. 50, pp. 26625-26635.
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.
KRYKUNOV, Mykhaylo - SETH, Mike - ZIEGLER, Tom. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions. In Journal of chemical physics. ISSN 0021-9606, 2014, vol. 140, no. 18, art. no. 18A502.
PIACENTE, Giovanni - AMADEI, Andrea - D'ABRAMO, Marco et al. Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20624-20638.
GIESEKING, Rebecca L. - RATNER, Mark A. - SCHATZ, George C. Implementation of INDO/SCI with COSMO implicit solvation and benchmarking for solvatochromic shifts. In Journal of physical chemistry A. ISSN 1089-5639, 2016, vol. 120, no. 49, pp. 9878-9885.
LAURENT, Adele D. - JACQUEMIN, Denis. TD-DFT benchmarks : a review. In International journal of quantum chemistry. ISSN 0020-7608, 2013, vol. 113, no. 17, pp. 2019-2039.
AQUINO, Adelia J. A. - BORGES, Itamar - NIEMAN, Reed - KOEHN, Andreas - LISCHKA, Hans. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. In Physical chemistry chemical physics. ISSN 1463-9076, 2014, vol. 16, no. 38, pp. 20586-20597.
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.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Theoretical Chemistry Accounts Issue data Heidelberg : Springer Verlag , 2012 ISSN 1432-881X Form. Descr. časopisy - journals, elektronické časopisy - electronic journals Year, No. Vol. 131 no. 9 (2012) Language English Country Germany 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 2012: Theoretical analysis of charge-transfer electronic spectra of methylated benzenes-TCNE complexes including solvent effects: approaching experiment journal
Title Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects Par.title Elektrické vlastosti iodovodíka: preskúmanie korelačných a relativistických efektov Author info Miroslav Iliaš ... [et al.] Author Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Co-authors Kellö Vladimír (20%)
Fleig Timo (20%)
Urban Miroslav
Source document Theoretical Chemistry Accounts. Vol. 110, no. 3 (2003), pp. 176-184. - Heidelberg : Springer Verlag, 2003 Keywords electric properties relativistic effects correlations Language English systematics 54 Annotation The electric dipole moment and the static dipole polarizability of the hydrogen iodide molecule were studied using sophisticated correlated and relativistic methods Public work category ADC No. of Archival Copy 22497 Repercussion category PRELLER, M. - GRUNENBERG, J. - BULYCHEV, V. P. - BULANIN, M. O. Calculation of the structure, potential energy surface, vibrational dynamics, and electric dipole properties for the Xe:HI van der Waals complex. In Journal of chemical physics. ISSN 0021-9606, 2011, vol. 134, no. 17.
DOMANSKAYA, A. V. - BULANIN, M. O. - KERL, K. - MAUL, C. Spectral line parameters in the (4 <- 0) overtone band and the dipole moment function of HI. In Journal of molecular spectroscopy. ISSN 0022-2852, 2009, vol. 256, no. 1, pp. 75-79.
HARRISON, James F. Dipole and quadrupole moment functions of the hydrogen halides HF, HCl, HBr, and HI: A hirshfeld interpretation. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 11.
PUGH, David - HINCHLIFFE, A. Polarizabilities, Hyperpolarizabilities and Analogous Magnetic Properties. In Chemical modelling: Applications and theory. ISSN 0022-2852, 2006, vol. 4, pp. 69-107.
BULANIN, MO - DOMANSKAYA, A - KERL, K - MAUL, C. Spectral line parameters in the (3 <- 0) overtone band of the HI molecule and line-mixing in the band head. In Journal of molecular spectroscopy. ISSN 0022-2852, 2005, vol. 230, no. 1, pp. 87-92.
VAN STRALEN, JNP - VISSCHER, L - OGILVIE, JF. Theoretical and experimental evaluation of the radial function for electric dipole moment of hydrogen iodide. In Physical chemistry chemical physics. ISSN 1463-9076, 2004, vol. 6, no. 14, pp. 3779-3785.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika unrecognised
Title Theoretical Chemistry Accounts Issue data Heidelberg : Springer Verlag , 2003 ISSN 1432-881X Form. Descr. časopisy - journals, elektronické časopisy - electronic journals Year, No. Vol. 110 no. 3 (2003) Language English Country Germany 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 2003: Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects journal
Title Theoretical Chemistry Accounts Issue data Heidelberg : Springer Verlag , 1997 ISSN 1432-881X Form. Descr. časopisy - journals, elektronické časopisy - electronic journals Year, No. Vol. 98 no. 2-3 (1997) Language English Country Germany 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 1997: CCSD expectation value calculations of first-order properties journal
Title CCSD(T) expectation value calculations of first-order properties Author info Miroslav Medveď, Miroslav Urban, Jozef Noga Title Subtitle Translation : CCSD(T) - Výpočty vlastností 1. Poriadku Author Medveď Miroslav 1971- UMBFP08 - Katedra chémie
Co-authors Urban Miroslav
Noga Jozef
Source document Theoretical Chemistry Accounts. Vol. 98, no. 2-3 (1997), pp. 75-84. - Heidelberg : Springer Verlag, 1997 Keywords chémia - chemistry CCSD(T) výpočty vlastnosti 1.poriadku Language English Country Germany systematics 54 Public work category ADC Repercussion category 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.
KORONA, Tatiana. The effect of local approximations on first-order properties from expectation-value coupled cluster theory. In Theoretical chemistry accounts. ISSN 1432-881X, 2011, vol. 129, no. 1, pp. 15-30.
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.
LODI, Lorenzo - TENNYSON, Jonathan. Theoretical methods for small-molecule ro-vibrational spectroscopy. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2010, vol. 43, no. 13, article no. 133001.
LODI, Lorenzo - TOLCHENOV, Roman N. - TENNYSON, Jonathan et al. A new ab initio ground-state dipole moment surface for the water molecule. In Journal of chemical physics. ISSN 0021-9606, 2008, vol. 128, no. 4, article no. 044304.
KORONA, Tatiana - JEZIORSKI, Bogumil. One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory. In Journal of chemical physics. ISSN 0021-9606, 2006, vol. 125, no. 18, article no. 184109.
TZELI, D. - MAVRIDIS, A. The dipole moments of the excited states of FeC. In Journal of chemical physics. ISSN 0021-9606, 2005, vol. 122, no. 5, article no. 056101.
WLADYSLAWSKI, M. - NOOIJEN, M. Analytical energy gradients for excited-state coupled-cluster methods : automated algebraic derivation of first derivatives for equation-of-motion coupled-cluster and similarity transformed equation-of-motion coupled-cluster theories. In Advances in quantum chemistry, vol. 49. San Diego : Elsevier academic press, 2005. ISBN 0-12-034849-7, pp. 1-101.
STEIMLE, T.C. - CHEN, J.H. - GENGLER, J. The permanent electric dipole moments of calcium monohydride, CaH. In Journal of chemical physics. ISSN 0021-9606, 2004, vol. 121, no. 2, pp. 829-834.
KORONA, T. - PFLUGER, K. - WERNER, H.J. The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities. In Physical chemistry chemical physics. ISSN 1463-9076, 2004, vol. 6, no. 9, pp. 2059-2065.
STUBER, J.L. - PALDUS, J. Coupled cluster approach to electron densities. In Journal of molecular structure-theochem. ISSN 0166-1280, 2002, vol. 591, pp. 219-230.
HESSELMANN, A. - JANSEN, G. Molecular properties from coupled-cluster Brueckner orbitals. In Chemical physics letters. ISSN 0009-2614, 1999, vol. 315, no. 3-4, pp. 248-256.
GUTSEV, G.L. - JENA, P. - BARTLETT, R.J. Search for "quadrupole-bound" anions. I. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 111, no. 2, pp. 504-511.
SCHAUTZ, F. - FLAD, H.J. Quantum Monte Carlo study of the dipole moment of CO. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 110, no. 24, pp. 11700-11707.
GUTSEV, G.L. - JENA, P. - BARTLETT, R.J. Structure and stability of the AlX and AlX- species. In Journal of chemical physics. ISSN 0021-9606, 1999, vol. 110, no. 6, pp. 2928-2935.
PALDUS, J. - LI, X.Z. Critical assessment of coupled cluster method in quantum chemistry. In Advances in chemical physics, vol. 110. New York : John Wiley, 1999. ISBN 0-471-33180-5, pp. 1-175.
GUTSEV, G.L. - JENA, P. - BARTLETT, R.J. Electric quadrupole moments and electron affinities of atoms from H to Cl : a coupled-cluster study. In Chemical physics letters. ISSN 0009-2614, 1998, vol. 291, no. 5-6, pp. 547-552.
GUPTA, Jitendra - VAVAL, Nayana - PAL, Sourav. A lagrange multiplier approach for excited state properties through intermediate Hamiltonian formulation of Fock space multireference coupled-cluster theory. In Journal of chemical physics. ISSN 0021-9606, 2013, vol. 139, no. 7, article no. 074108.
Catal.org. UKUMB###BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
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