I. Černušák

发表

AuSi molecule revisited: IOTC / CASSCF / CASPT2 calculations

P. Neogrády, M. Barysz, I. Černušák, 2020 .

Atmospheric reactivity of CH3I and CH2I2 with OH radicals: A comparative study of the H- versus I-abstraction

I. Černušák, Florent Louis, S. Canneaux, 2011 .

Weakly interacting molecular clusters of CO with H2O, SO2, and NO+

I. Černušák, M. Medved’, Šimon Budzák, 2014 .

On the work function of the surface Mo(0 0 1) and its temperature dependence: an ab initio molecular dynamics study

T. Bučko, I. Černušák, M. Novotný, 2018, Journal of physics. Condensed matter : an Institute of Physics journal.

Anion Photoelectron Spectroscopy and CASSCF/CASPT2/RASSI Study of Lan(-) (n = 1, 3-7).

I. Černušák, A. Ivanov, Xinxing Zhang, 2015, The journal of physical chemistry. A.

On the applicability of the MP2.5 approximation for open-shell systems. Case study of atmospheric reactivity

I. Černušák, M. Pitoňák, Florent Louis, 2020 .

A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals.

I. Černušák, Florent Louis, L. Cantrel, 2016, The journal of physical chemistry. A.

Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations

I. Černušák, Silvia Kozáková, 2020, Theoretical Chemistry Accounts.

Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

I. Černušák, V. Kellö, Jana Fišanová, 2012, Journal of Molecular Modeling.

Computational study of the I2O5 + H2O = 2 HOIO2 gas-phase reaction

I. Černušák, Florent Louis, L. Cantrel, 2016 .

Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO

M. Ribaucour, I. Černušák, Florent Louis, 2020 .

A theoretical study of the microhydration processes of iodine nitrogen oxides

I. Černušák, Florent Louis, L. Cantrel, 2018, International Journal of Quantum Chemistry.

BrHgO• + CO: Analogue of OH + CO and Reduction Path for Hg(II) in the Atmosphere

I. Černušák, T. Dibble, D. Khiri, 2020 .

Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury.

V. Shah, Xuan Wang, D. Jacob, 2021, Environmental science & technology.

On the structure and stability of cyclic cyanoborane isomers

J. Noga, O. Malkina, I. Černušák, 2003 .

Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest

I. Černušák, Mária Sudolská, L. Cantrel, 2014, Journal of Molecular Modeling.

Effect of cosolvent on alkaline hydrolysis of monomethyl ester of terephtalic acid. Experimental and theoretical investigations

I. Černušák, V. Holba, 1987 .

Atomic and ionic polarizabilities of B, C, N, O, and F

I. Černušák, L. Ehn, 2020 .

Ab initio study of the stability of beryllium clusters: accurate calculations for Be2 − 6

P. Neogrády, I. Černušák, M. Pitoňák, 2012 .

Finite-field many-body perturbation theory. X. Electric field gradients and other properties of N2

G. Diercksen, I. Černušák, A. J. Sadlej, 1986 .

A theoretical study of the kinetics of the forward and reverse reactions HI + CH3 = I + CH4

I. Černušák, S. Canneaux, Katarína Mečiarová, 2011 .

Additivity of Absolute Entropies

C. Deakyne, I. Černušák, H. Jenkins, 2004 .

Reactivity of Hydrogen Peroxide with Br and I Atoms.

I. Černušák, P. Lebègue, V. Fèvre-Nollet, 2017, The journal of physical chemistry. A.

Together, Not Separately, OH and O3 Oxidize Hg(0) to Hg(II) in the Atmosphere.

I. Černušák, V. Kellö, T. Dibble, 2022, The journal of physical chemistry. A.

Ring currents and magnetic properties of the cyclopropenyl cation and isoelectronic triangular 2π electron systems

P. Fowler, I. Černušák, E. Steiner, 1997 .

Hydroxyl radical-initiated decomposition of metazachlor herbicide in the gaseous and aqueous phases: Mechanism, kinetics, and toxicity evaluation.

M. Ribaucour, T. C. Ngo, I. Černušák, 2022, Chemosphere.

Toward more efficient CCSD(T) calculations of intermolecular interactions in model hydrogen-bonded and stacked dimers.

M. Urban, P. Neogrády, I. Černušák, 2008, The journal of physical chemistry. A.

Transfer Gibbs energies for ClO3–, BrO3–, IO3–, ClO4– and IO4– anions for water–methanol and water–propan-2-ol mixtures: some quantum-chemical aspects of ionic solvation

I. Černušák, J. Benko, O. Vollărovă, 1996 .

CALCULATIONAL AND CONCEPTUAL STUDY OF CYANO DERIVATIVES OF DIBORANE AND THEIR ISO-ANALOGUES

I. Černušák, J. F. Liebman, J. Liebman, 1998 .

Electron Correlation in Molecules

Miroslav Urban, Jozef Noga, J. Noga, 1987 .

Structural changes in the series of boron-carbon mixed clusters C(x)B(10-x)- (x = 3-10) upon substitution of boron by carbon.

I. Černušák, A. Boldyrev, K. Bozhenko, 2013, The Journal of chemical physics.

Electric properties of formaldehyde, thioformaldehyde, urea, formamide, and thioformamide—Post‐HF and DFT study

I. Černušák, Zuzana Benková, P. Zahradník, 2007 .

Ring currents in six-membered heterocycles: the diazaborinines (CH)2B2N2

P. Fowler, I. Černušák, E. Steiner, 2000 .

Can the coupled cluster method improve many-body perturbation theory reaction energies significantly? the H2CO → H2 + CO reaction

G. Diercksen, J. Noga, M. Urban, 1987 .

Interaction of monovalent cations with acetonitrile

I. Černušák, D. Velic, M. Aranyosiová, 2009 .

Intramolecular Hydrogen Bonds in Thiolato-, Sulfenato-, and Sulfinato- Co(III) Complexes

I. Černušák, M. Aranyosiová, J. Benko, 2006 .

Hydrogen recovery from H2S-CH4 inclusions trapped in quartz triggered by green laser-induced photolysis of polysulphane-sulphur bonds

I. Černušák, V. Hurai, K. Randive, 2019, Applied Geochemistry.

Confined quantum systems: structure of the electronic ground state and of the three lowest excited electronic 1Σ+g states of the lithium molecule

G. Diercksen, I. Černušák, T. Sako, 2004 .

Thermochemistry of HIO2 Species and Reactivity of Iodous Acid with OH Radical: A Computational Study

I. Černušák, L. Cantrel, S. Khanniche, 2017 .

Effects of micro-hydration in proton transfer from H2S·NO+ complex to water: Ab initio and molecular dynamics study

P. Jungwirth, I. Černušák, J. Federič, 2011 .

Multipole polarizabilities of Ar

G. Diercksen, I. Černušák, A. J. Sadlej, 1986 .

A coupled-cluster study of the photoelectron spectra of C−4

R. Bartlett, J. Watts, I. Černušák, 1991 .

Theoretical computation of thermophysical properties of high-temperature F2, CF4, C2F2, C2F4, C2F6, C3F6 and C3F8 plasmas

Yi Wu, M. Rong, I. Černušák, 2012 .

Theoretical Study of the Reactions of H Atoms with CH3I and CH2I2.

I. Černušák, D. Khiri, F. Louis, 2018, The journal of physical chemistry. A.

THERMODYNAMIC DATA OF IODINE REACTIONS CALCULATED BY QUANTUM CHEMISTRY. TRAINING SET OF MOLECULES

I. Černušák, Katarína Mečiarová, L. Cantrel, 2008 .

Reactivity of CHI3 with OH radicals: X-abstraction reaction pathways (X = H, I), atmospheric chemistry, and nuclear safety.

I. Černušák, Mária Sudolská, F. Louis, 2014, The journal of physical chemistry. A.

High second-order NLO responses of dehydrogenated hydrogen cyanide borane(1) oligomers

I. Černušák, M. Medved’, Šimon Budzák, 2010 .

Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method

M. Urban, P. Neogrády, I. Černušák, 2002 .

Ab initio molecular dynamics investigation of Cs adsorption on Mo(001): Beyond a single monolayer coverage.

T. Bučko, I. Černušák, M. Novotný, 2021 .

Benchmark CCSD(T) and DFT study of binding energies in Be7 − 12: in search of reliable DFT functional for beryllium clusters

M. Urban, P. Neogrády, I. Černušák, 2018 .

Gas-Phase Clustering of NO+ with H2S and H2O

I. Černušák, Milan Uhlár, 2007 .

Dipole Polarizabilities of Fluorinated Hydrocarbons

P. Neogrády, I. Černušák, L. Ehn, 2009 .

Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

I. Černušák, D. Q. Dao, A. E. Bakali, 2021, Computational and Theoretical Chemistry.

Raman spectroscopic study of polysulfanes (H2S ) in natural fluid inclusions

I. Černušák, V. Hurai, K. Randive, 2019, Chemical Geology.

A theoretical study of the microhydration of iodic acid (HOIO2)

I. Černušák, L. Cantrel, S. Khanniche, 2016 .

A Theoretical Study of the X-Abstraction Reactions (X = H, Br, or I) from CH2IBr by OH Radicals: Implications for Atmospheric Chemistry

P. Neogrády, I. Černušák, M. Šulka, 2013 .

On the way to the highest coordination number in the planar metal-centred aromatic Ta©B10- cluster: evolution of the structures of TaB(n)- (n = 3-8).

Lai‐Sheng Wang, I. Černušák, Wei-li Li, 2013, The Journal of chemical physics.

Photoelectron spectroscopy and ab initio study of boron-carbon mixed clusters: CB9- and C2B8-.

Lai‐Sheng Wang, I. Černušák, Wei-li Li, 2012, The Journal of chemical physics.

Basis set and electron correlation effects on static electric properties of 1,3-thiazoles and 1,3-benzothiazoles as potential fragments in push–pull NLO chromophores

I. Černušák, P. Zahradník, Z. Benková, 2006 .

Theoretical study of static electric properties of benzothiazole containing push–pull systems as potential candidates for NLO materials

I. Černušák, Zuzana Benková, P. Zahradník, 2006 .

Theoretical Study of the Monohydration of Mercury Compounds of Atmospheric Interest.

I. Černušák, M. Pitoňák, S. Taamalli, 2021, The journal of physical chemistry. A.

Electric properties of cyanoborane isomers

J. Noga, I. Černušák, M. Medved’, 2005 .

An analysis of dipole polarizabilities using density functional theory: N2, H2, F− and HF

I. Černušák, M. Kieninger, O. Ventura, 1997 .

Group IIIa hydrides XH2 and XH2- (X = B, Al, Ga): Electron affinities and singlet-triplet splittings revisited

P. Neogrády, I. Černušák, J. Raab, 2003 .

MS-CASPT2 study of the ground and low lying states of CsH+

P. Neogrády, I. Černušák, F. Louis, 2017, Journal of Molecular Modeling.

Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy.

P. Neogrády, I. Černušák, M. Pitoňák, 2017, The Journal of chemical physics.

Thermochemistry of small iodine species

I. Černušák, L. Demovič, L. Cantrel, 2013 .

Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters Be3 6

M. Urban, P. Neogrády, I. Černušák, 2013 .

Alkali metal borides MeB (Me = Li, Na, K, Rb, Cs, Fr): CASPT2 calculations

I. Černušák, J. Federič, Martina Čukovičová, 2011 .

Dicoordinate boron and phosphorus. HBCN− and HPCN− case study

I. Černušák, J. Liebman, A. Miková, 2001 .

An ab initio study of four-membered rings. Boranes HBXYBH; (X, Y = C, N, O)

I. Černušák, B. Batandjieva, Ingrid Miadoková, 1997 .

Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be3

Alistair P. Rendell, R. Bartlett, J. Noga, 1990 .

Ab Initio Study of Hydrogen Cyanide Borane(1) Polymer and Its Dehydrogenated Analog

J. Noga, I. Černušák, Adriana Gregušová, 2002 .

Relativistic calculations of AuSi + and AuSi −

M. Barysz, I. Černušák, V. Kellö, 2019, International Journal of Quantum Chemistry.

Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation

I. Černušák, Šimon Budzák, Mária Sudolská, 2014 .

On the effect of electron correlation in SN2 reactions: OH− + CH3F ⇌ CH3OH + F−

G. Diercksen, M. Urban, I. Černušák, 1986 .

Theoretical Insights into the Oxidation of Quinmerac Herbicide Initiated by HO● Radical in Aqueous Media: Mechanism, Kinetics, and Ecotoxicity

T. C. Ngo, I. Černušák, D. Q. Dao, 2023, Journal of Environmental Chemical Engineering.

Structure and energetics of InN and GaN dimers

M. Urban, I. Černušák, Demeter Tzeli, 2008 .

A study of the reliability of different many-body methods: Potential energy curve for the ground state of Be2

G. Diercksen, J. Noga, I. Černušák, 1988 .

Improved theoretical calculations of InN in its X3Σ− ground state and in the first 3Π excited state

M. Urban, I. Černušák, I. Petsalakis, 2007 .

MBPT And coupled-cluster activation barriers. The model SN2 reaction: H−+CH3F*lrhar2;CH4+F−

G. Diercksen, M. Urban, I. Černušák, 1989 .

On the ground and some low-lying excited states of ScB: a multiconfigurational study.

H. Lischka, T. Müller, I. Černušák, 2007, The Journal of chemical physics.