V. Kellö

发表

AuSi molecule revisited: IOTC / CASSCF / CASPT2 calculations

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

Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives.

L. Serrano-Andrés, Jiabo Li, D. Bégué, 2009, The Journal of chemical physics.

Role of relativity in energy pattern of low-lying terms of Fe, Ru and Os

M. Urban, V. Kellö, L. Demovič, 2016 .

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems.

P. Neogrády, P. Hobza, V. Kellö, 2013, Journal of chemical theory and computation.

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

V. Kellö, A. J. Sadlej, 1991 .

An ab initio Investigation of the dipole moment of the CO2…CO complex

G. Diercksen, V. Kellö, K. Lawley, 2000 .

Static dipole polarizabilities and hyperpolarizabilities of dicyanopolyacetylenes

G. Diercksen, V. Kellö, Ingrid Miadoková, 1998 .

Electric properties of the chloride ion

B. Roos, V. Kellö, A. J. Sadlej, 1988 .

Inhibition effect of phenothiazine on the oxidation of natural rubber

V. Kellö, J. Hrivíkovä, 1973 .

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.

Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements

J. R. Wazer, B. A. Hess, C. S. Ewig, 1990 .

AB initio studies of chemical equilibria. Application of many-body rayleigh-schrödinger perturbation theory up to third order to the proton affinity of water

M. Urban, V. Kellö, I. Hubač, 1978 .

Improved Mechanistic Model of the Atmospheric Redox Chemistry of Mercury.

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

The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state.

P. Schwerdtfeger, A. Mudring, C. Jacob, 2005, The Journal of chemical physics.

ELECTRIC QUADRUPOLE MOMENT OF THE 27AL NUCLEUS : CONVERGING RESULTS FROM THE ALF AND ALCL MOLECULES AND THE AL ATOM

P. Pyykkö, D. Sundholm, V. Kellö, 1999 .

The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule

V. Kellö, A. J. Sadlej, 2007 .

The nuclear quadrupole moment of 45Sc

P. Pyykkö, V. Kellö, A. J. Sadlej, 2000 .

The quadrupole moment of the 39K and 41K nuclei from microwave data for KF and KCl

V. Kellö, A. J. Sadlej, 1998 .

Finite-field many-body perturbation theory

G. Diercksen, V. Kellö, A. J. Sadlej, 1983 .

Perturbation theory of the electron correlation effects for atomic and molecular properties VI. Complete active space (CAS) SCF and MBPT calculations of electric properties of the FH molecule

G. Diercksen, B. Roos, V. Kellö, 1983 .

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.

Applications of perturbation theory to the chemical problems

M. Urban, V. Kellö, 1979 .

Photodegradation of hyaluronic acid and of the vitreous body.

V. Kellö, L. Lapcik, L. Omelka, 1990, General physiology and biophysics.

Nuclear quadrupole moments of bromine and iodine from combined atomic and molecular data

P. Pyykkö, D. Sundholm, V. Kellö, 2001 .

Relativistic effects in low-lying electronic states of iron

M. Urban, V. Kellö, L. Demovič, 2011 .

Estimates of relativistic contributions to molecular properties

V. Kellö, A. J. Sadlej, 1990 .

Complete fourth-order many-body perturbation theory calculations of the dipole moment and dipole polarizability of FH

G. Diercksen, V. Kellö, Andrzej J. Sadley, 1983 .

ELECTRON CORRELATION AND RELATIVISTIC CONTRIBUTIONS TO DIPOLE MOMENTS OF HEAVY OXIDES AND SULFIDES : SNO, PBO, SNS, AND PBS

V. Kellö, A. J. Sadlej, K. Fægri, 1998 .

Electron correlation and relativistic effects in the coinage metal compounds. II. Heteronuclear dimers: CuAg, CuAu, and AgAu

V. Kellö, A. J. Sadlej, 1995 .

Quasirelativistic studies of molecular electric properties: Dipole moments of the group IVa oxides and sulfides

V. Kellö, A. J. Sadlej, 1993 .

Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

V. Kellö, A. J. Sadlej, Andrzej J. Sadlej, 1991 .

Electron Correlation in Molecules

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

Relativistic effects in atomic and molecular properties

M. Urban, V. Kellö, M. Iliaš, 2010 .

Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties

B. Schimmelpfennig, L. Visscher, V. Kellö, 2001 .

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 .

The (hyper)polarizabilities of AuXeF and XeAuF

M. Papadopoulos, V. Kellö, A. Avramopoulos, 2009 .

Raman spectra and structure of fluorophosphate glasses of (1 − x)Ba(PO3)2 − xLiRAlF6

Miloslav Frumar, L. Koudelka, M. Pisárčik, 1986 .

The fourth order diagrammatic MB‐RSPT calculations of the correlation energy of ten electron systems

J. Noga, M. Urban, V. Kellö, 1980 .

Interaction potentials in rare gas-halide ion systems

V. Kellö, A. J. Sadlej, 1991 .

Electron correlation and relativistic effects in electric properties of the alkali metal fluorides

V. Kellö, A. J. Sadlej, Ingrid Miadoková, 1999 .

A CAS SCF study of reactive interactions between Be(3P) and H2(1εg+)

V. Kellö, A. J. Sadlej, 1992 .

Ab initio studies of chemical equilibria. Equilibria containing first row hydrides AH2, AH3, and AH4 and their positive ions

M. Urban, Z. Slanina, V. Kellö, 1978 .

Study of the Reaction Kinetics of Aging of Natural Rubber by Infrared Spectrography IV. Influence of Wave Length of Light and Temperature on Light Aging

V. Kellö, A. Tkáč, J. Hrivíková, 1955 .

Study of the Reaction Kinetics of Aging of Natural Rubber by Means of Infrared Spectrography. III. Effect of Light and Influence of Antioxidants

V. Kellö, A. Tkáč, 1955 .

A Study by Infrared Spectrography of the Reaction Kinetics of the Aging of Natural Rubber. II. Experiments on the Effect of Light

V. Kellö, A. Tkáč, 1955 .

MBPT studies of van der Waals molecules. III. The reliability of apparently accurate calculations for the magnesium dimer

G. Diercksen, V. Kellö, A. J. Sadlej, 1986 .

Ab initio MB RSPT calculations of barriers of non-rigid rearrangements of complex hydrides LiBH4 and Li2BeH4

M. Urban, V. Kellö, A. Boldyrev, 1984 .

Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO

G. Diercksen, M. Urban, V. Kellö, 2001 .

On the theory of macroradical termination. IV. Mechanism of termination of macroradicals

V. Kellö, A. Tkáč, J. Hrivíková, 1966 .

Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects

Miroslav Urban, M. Urban, P. Neogrády, 1997 .

Quadrupole moments of Cd and Zn nuclei: When solid-state, molecular, atomic, and nuclear theory meet

L. Hemmingsen, V. Kellö, S. Sauer, 2017 .

Nuclear quadrupole moments of Kr and Xe from molecular data

P. Pyykkö, V. Kellö, A. J. Sadlej, 2001 .

Determination of the quadrupole moment of the halogen nuclei (Cl,Br,I) from molecular data

V. Kellö, 1996 .

The quadrupole moment of the As nucleus from molecular microwave data and calculated relativistic electric field gradients

V. Kellö, A. J. Sadlej, L. Demovič, 2010 .

Polarizabilities of confined two-electron systems: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation

P. Neogrády, V. Kellö, F. Holka, 2005 .

Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations

M. Urban, P. Neogrády, V. Kellö, 2006 .

Excited states of aurocarbons: CASPT2 and CCSD (T) calculations of C ₂ Au ₂ and

M. Urban, P. Neogrády, V. Kellö, 2023, International Journal of Quantum Chemistry.

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

M. Urban, P. Neogrády, V. Kellö, 2008 .

Polarized basis sets for high-level-correlated calculations of molecular electric properties

M. Urban, P. Neogrády, V. Kellö, 1995 .

Polarized basis sets for high-level-correlated calculations of molecular electric properties

V. Kellö, A. J. Sadlej, 1995 .

Perturbation theory of the electron correlation effects for atomic and molecular properties. VII. Complete fourth‐order MBPT study of the dipole moment and dipole polarizability of H2O

G. Diercksen, V. Kellö, A. J. Sadlej, 1983 .

The change of picture of the Hellmann–Feynman force operator in approximate relativistic methods

V. Kellö, A. J. Sadlej, 2001 .

Theoretical study of PbO and the PbO anion

B. Roos, M. Urban, V. Kellö, 2005 .

Fourth-order MB-RSPT calculations of the spectroscopic constants and potential energy curve of F2

J. Noga, M. Urban, V. Kellö, 1983 .

Some Trends in Relativistic and Electron Correlation Effects in Electric Properties of Small Molecules

M. Urban, V. Kellö, 2005 .

Dipole moments calculations of transition metal mononitrides: ScN, TiN, VN, and CrN: Limits of the CCSD(T) method†

M. Urban, B. Jansik, V. Kellö, 2002 .

The nuclear quadrupole moment of 73Ge from molecular microwave data

V. Kellö, A. J. Sadlej, 1999 .

Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation II. Groups Ia and IIa

V. Kellö, A. J. Sadlej, Ingrid Miadoková, 1996 .

Electric dipole polarizabilities of negative ions of the coinage metal atoms

M. Urban, V. Kellö, A. J. Sadlej, 1996 .

Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas–Kroll (no-pair) approximation

V. Kellö, A. J. Sadlej, 1996 .

Electron correlation and relativistic effects in the coinage metal compounds

V. Kellö, A. J. Sadlej, 1995 .

Picture change and calculations of expectation values in approximate relativistic theories

V. Kellö, A. J. Sadlej, 1998 .

Electron correlation and relativistic contributions to molecular electric properties : dipole and quadrupole moments of cyanogen halides

V. Kellö, A. J. Sadlej, 1992 .

Irregular Structures in Poly (vinyl chloride). I. Saturated Structures

V. Kellö, I. Tvaroška, L. Valko, 2013 .

Relativistic calculations of low-lying electronic states of ruthenium and osmium

M. Urban, V. Kellö, L. Demovič, 2014 .

Relativistic effects on electric properties of many‐electron systems in spin‐averaged Douglas–Kroll and Pauli approximations

B. A. Hess, V. Kellö, A. J. Sadlej, 1996 .

The beryllium atom—water molecule interaction A many-body perturbation theory study

J. Sauer, V. Kellö, F. Haase, 1990 .

Relativistic contributions to molecular electric-field gradients in hydrogen halides

V. Kellö, A. J. Sadlej, 1990 .

The point charge model of nuclear quadrupoles: How and why does it work

V. Kellö, A. J. Sadlej, 2000 .

Quadrupole moments of CuH, AgH, and AuH. A study of the electron correlation and relativistic effects

V. Kellö, A. J. Sadlej, 1991 .

A theoretical study of the A 1Π←X 1Σ+ system of SiH+

B. Roos, V. Kellö, A. J. Sadlej, 1988 .

Relativistic calculations of AuSi + and AuSi −

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

Interactions of ions. Ab initio SCF-MO-LCAO calculations of Li + -H 2 O-OH - with a minimal Gaussian basis set

M. Urban, V. Kellö, S. Pavlik, 1975 .

Ab initio studies of chemical equilibria. A refined approach to the reaction NH−2 + H2 ⇌ NH3 + H−

M. Urban, R. Zahradník, V. Kellö, 1979 .

Fourth‐order diagrammatic MB–RSPT calculations of the correlation energy: N2, CO, F2 and the reaction energy of the process ½F2 + ½H2 = HF

M. Urban, V. Kellö, 1980 .

Calculation of the correlation energy of molecules by many-body rayleigh-schrödinger perturbation theory up to third order

M. Urban, V. Kellö, I. Hubač, 1977 .

Polarization functions for gaussian basis sets for the first row atoms

M. Urban, V. Kellö, P. Čársky, 1977 .

Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects

M. Urban, V. Kellö, T. Fleig, 2003 .

A study of the performance of high-level correlated methods: The energy, dipole moment, and polarizability functions of CO

G. Diercksen, J. Noga, V. Kellö, 1988 .

Quasi-relativistic coupled cluster calculations of electric dipole moments and dipole polarizabilities of GeO, SnO, and PbO

Miroslav Urban, Vladimír Kellö, Andrej Antusek, 2004, J. Comput. Methods Sci. Eng..

Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms

J. Noga, M. Urban, V. Kellö, 1981 .

Electric field gradients from shifted-nucleus calculations: an alternative to the point charge nuclear quadrupole moment model.

V. Kellö, A. J. Sadlej, 2004, The Journal of chemical physics.

Electron correlation and relativistic effects in the coinage metal compounds

V. Kellö, A. J. Sadlej, 1995 .

Computer-aided n.m.r. spectra interpretation: Part 2. Minicomputer-based 13C/1H-n.m.r. File Search System

V. Mlynárik, V. Kellö, M. Vida, 1980 .