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Does the "reef structure" at the ozone transition state towards the dissociation exist? New insight from calculations and ultrasensitive spectroscopy experiments

Physical review letters, 2014-10, Vol.113 (14), p.143002-143002, Article 143002

2014

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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

Chemical reviews, 2012-01, Vol.112 (1), p.108-181

2012

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Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations

The Journal of chemical physics, 2002-08, Vol.117 (6), p.2657-2671

2002

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High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

PCCP. Physical chemistry chemical physics (Print), 2001, Vol.3 (5), p.664-673

2001

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IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

Journal of physical and chemical reference data, 2005-06, Vol.34 (2), p.573-656

2005

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FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Journal of chemical information and modeling, 2007-05, Vol.47 (3), p.1271-1277

2007

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Columbus-a program system for advanced multireference theory calculations

Wiley interdisciplinary reviews. Computational molecular science, 2011-03, Vol.1 (2), p.191-199

2011

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A general multireference configuration interaction gradient program

The Journal of chemical physics, 1992-02, Vol.96 (3), p.2085-2098

1992

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The Incorporation of Single Crystal X-ray Diffraction into the Undergraduate Chemistry Curriculum Using Internet-Facilitated Remote Diffractometer Control

Journal of chemical education, 2005-10, Vol.82 (10), p.1555

2005

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Vacuum Ultraviolet Spectroscopy of the Carbon Molecule C3 in Matrix Isolated State: Experiment and Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-06, Vol.106 (24), p.5779-5788

2002

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Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (10), p.2067-2073

2000

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Experimental and Computational Studies of Charge-Transfer and Reduction Products of 1, 4, 5, 8, 9, 11-Hexaazatriphenylene-Hexacarbonitrile: HAT-(CN)6

Journal of cluster science, 2004-12, Vol.15 (4), p.503-530

2004

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HEAT: High accuracy extrapolated ab initio thermochemistry

The Journal of chemical physics, 2004-12, Vol.121 (23), p.11599-11613

2004

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

The Journal of chemical physics, 2004-04, Vol.120 (16), p.7322-7329

2004

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Vacuum Ultraviolet Spectroscopy of the Carbon Molecule C 3 in Matrix Isolated State: Experiment and Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-06, Vol.106 (24), p.5779-5788

2002

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A general state-selective multireference coupled-cluster algorithm

The Journal of chemical physics, 2002-07, Vol.117 (3), p.980-990

2002

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene

The Journal of chemical physics, 2004-04, Vol.120 (16), p.7330-7339

2004

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Hilbert space multireference coupled-cluster methods. II: A model study on H8

The Journal of chemical physics, 1992-09, Vol.97 (6), p.4289-4300

1992

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Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI

Chemical physics letters, 1993-11, Vol.214 (5), p.481-488

1993

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The significance of LPV modeling of a widely used T1DM model

2013 35th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC), 2013, Vol.2013, p.3531-3534

2013

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Analytic first derivatives for general coupled-cluster and configuration interaction models

The Journal of chemical physics, 2003-08, Vol.119 (6), p.2991-3004

2003

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Towards a spin-adapted coupled-cluster theory for high-spin open-shell states

The Journal of chemical physics, 2006-03, Vol.124 (12), p.124105-124105-11

2006

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Multistate vibronic interactions in the benzene radical cation. I. Electronic structure calculations

The Journal of chemical physics, 2002-08, Vol.117 (6), p.2645-2656

2002

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Propafenone binding interaction with human α1-acid glycoprotein : assessing experimental design and data evaluation

Journal of pharmaceutical and biomedical analysis, 1994-10, Vol.12 (10), p.1295-1302

1994

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Physiological modeling and control at Obuda University

2015 IEEE 10th Jubilee International Symposium on Applied Computational Intelligence and Informatics, 2015, p.21-25

2015

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Does the "reef structure" at the ozone transition state towards the dissociation exist? New insight from calculations and ultrasensitive spectroscopy experiments

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations

High-level multireference methods in the quantum-chemistry program system COLUMBUS : Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Columbus-a program system for advanced multireference theory calculations

A general multireference configuration interaction gradient program

The Incorporation of Single Crystal X-ray Diffraction into the Undergraduate Chemistry Curriculum Using Internet-Facilitated Remote Diffractometer Control

Vacuum Ultraviolet Spectroscopy of the Carbon Molecule C3 in Matrix Isolated State: Experiment and Theory

Excitation energies and transition moments by the multireference averaged quadratic coupled cluster (MR-AQCC) method

Experimental and Computational Studies of Charge-Transfer and Reduction Products of 1, 4, 5, 8, 9, 11-Hexaazatriphenylene-Hexacarbonitrile: HAT-(CN)6

HEAT: High accuracy extrapolated ab initio thermochemistry

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Vacuum Ultraviolet Spectroscopy of the Carbon Molecule C 3 in Matrix Isolated State: Experiment and Theory

A general state-selective multireference coupled-cluster algorithm

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene

Hilbert space multireference coupled-cluster methods. II: A model study on H8

Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI

The significance of LPV modeling of a widely used T1DM model

Analytic first derivatives for general coupled-cluster and configuration interaction models

Towards a spin-adapted coupled-cluster theory for high-spin open-shell states

Multistate vibronic interactions in the benzene radical cation. I. Electronic structure calculations

Propafenone binding interaction with human α1-acid glycoprotein : assessing experimental design and data evaluation

Physiological modeling and control at Obuda University

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