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A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124101-124101

2017

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Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

The Journal of chemical physics, 2011-02, Vol.134 (5), p.054116-054116-14

2011

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VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-02, Vol.125 (4), p.990-998

2021

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Project Management Office Motivation Instruments

Bìznes ìnform (Multilingual ed.), 2024, Vol.1 (552), p.375-382

Petrenko, Taras O.

2024

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Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1 ← S0 vibronic absorption spectrum of formaldehyde

The Journal of chemical physics, 2020-03, Vol.152 (11), p.114109-114109

2020

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Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (50), p.12936-12943

2008

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Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands

Dalton transactions : an international journal of inorganic chemistry, 2007-01 (16), p.1552-1566

2007

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Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism

Molecular physics, 2020-03, Vol.118 (6)

2020

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Refined analysis of the X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan

The Journal of chemical physics, 2018-02, Vol.148 (5), p.054306-054306

2018

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Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation

The Journal of chemical physics, 2015-12, Vol.143 (23), p.234106-234106

2015

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Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

Inorganic chemistry, 2009-08, Vol.48 (15), p.7251-7260

2009

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A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

Chemistry : a European journal, 2009-01, Vol.15 (20), p.5108-5123

2009

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Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties

Physical chemistry chemical physics : PCCP, 2009, Vol.11 (31), p.6788-6798

2009

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Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

The Journal of chemical physics, 2012-12, Vol.137 (23), p.234107-234107

2012

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Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy

The Journal of chemical physics, 2007-10, Vol.127 (16), p.164319-164319

2007

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Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study

Journal of the American Chemical Society, 2006-04, Vol.128 (13), p.4422-4436

2006

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Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space

Journal of computational chemistry, 2022-01, Vol.43 (1), p.6-18

2022

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Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S 1 ← S 0 vibronic absorption spectrum of formaldehyde

The Journal of chemical physics, 2020-03, Vol.152 (11), p.114109

2020

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Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1 ← S vibronic absorption spectrum of formaldehyde

The Journal of chemical physics, 2020-03, Vol.152 (11)

2020

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Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations

Journal of the American Chemical Society, 2007-09, Vol.129 (36), p.11053-11060

2007

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Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy

Journal of the American Chemical Society, 2010-07, Vol.132 (28), p.9715-9727

2010

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A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of Difluoromethane

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5515-5527

2017

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A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃^sup 2^B^sub 1^ ← X̃^sup 1^A^sub 1^ Photoelectron Spectrum of Difluoromethane

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5515

2017

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A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃ 2 B 1 ← X̃ 1 A 1 Photoelectron Spectrum of Difluoromethane

Journal of chemical theory and computation, 2017-11, Vol.13 (11), p.5515-5527

2017

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IMPACT OF ATTACKS THROUGH SIDE CHANNELS ON INFORMATION SECURITY

TECHNICAL SCIENCES AND TECHNOLOGIES, 2023 (4(34)), p.91-103

2023

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A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene

Project Management Office Motivation Instruments

Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1 ← S0 vibronic absorption spectrum of formaldehyde

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory

Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands

Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism

Refined analysis of the X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan

Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation

Magnetic and Spectroscopic Properties of Mixed Valence Manganese(III,IV) Dimers: A Systematic Study Using Broken Symmetry Density Functional Theory

A New Quantum Chemical Approach to the Magnetic Properties of Oligonuclear Transition‐Metal Complexes: Application to a Model for the Tetranuclear Manganese Cluster of Photosystem II

Structure of the oxygen-evolving complex of photosystem II: information on the S2 state through quantum chemical calculation of its magnetic properties

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy

Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study

Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space

Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S 1 ← S 0 vibronic absorption spectrum of formaldehyde

Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1 ← S vibronic absorption spectrum of formaldehyde

Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations

Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy

A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of Difluoromethane

A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃^sup 2^B^sub 1^ ← X̃^sup 1^A^sub 1^ Photoelectron Spectrum of Difluoromethane

A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃ 2 B 1 ← X̃ 1 A 1 Photoelectron Spectrum of Difluoromethane

IMPACT OF ATTACKS THROUGH SIDE CHANNELS ON INFORMATION SECURITY

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