List of works - Robert Zaleśny

Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach

scientific article published on 02 November 2020

Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push-pull styryl-benzimidazole dyes.

scientific article published on 22 December 2015

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths

scientific article published on 15 June 2018

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

scientific article published on 31 May 2019

Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing

scientific article published on February 2014

Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

scientific article published on 26 January 2022

Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

scientific article published on 19 August 2015

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

scientific article published on 06 July 2020

Electric dipole (hyper)polarizabilities of spatially confined LiH molecule

scientific article published on 01 September 2012

Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28

article

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene.

scientific article published on December 2010

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

scientific article published on 14 October 2010

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption

scientific article published on 5 August 2016

Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

scholarly article published in Journal of Molecular Modeling

Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution

scientific article published on 17 April 2007

Experimental and theoretical study on the one- and two-photon absorption properties of novel organic molecules based on phenylacetylene and azoaromatic moieties.

scientific article published on 6 December 2012

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex.

scientific article published on 3 February 2016

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

scientific article published in 2022

Influence of substituent and benzoannulation on photophysical properties of 1-benzoylmethyleneisoquinoline difluoroborates

scientific article published on 09 February 2015

Large changes of static electric properties induced by hydrogen bonding: an ab initio study of linear HCN oligomers

scientific article published on 14 April 2011

Linear and nonlinear optical properties of [60]fullerene derivatives.

scientific article published on 15 January 2009

Linear and nonlinear optical properties of azobenzene derivatives.

scientific article published on 14 January 2009

Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.

scientific article

Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

scientific article

Molecular structure-optical property relationships for a series of non-centrosymmetric two-photon absorbing push-pull triarylamine molecules

scientific article published on 24 March 2014

Multiscale Modeling of Two-Photon Probes for Parkinson's Diagnostics Based on Monoamine Oxidase B Biomarker

scientific article published on 13 August 2020

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

scientific article published on 20 September 2012

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

scientific article published on 30 September 2017

On the electron correlation effects on electronic and vibrational hyperpolarizability of merocyanine dyes.

scientific article

On the influence of confinement effects on electric properties: An ab initio study

scientific article

On the nature of intermolecular interactions in nucleic acid base-amino acid side-chain complexes

scientific article published on 01 August 2009

On the nature of unusual intensity changes in the infrared spectra of the enflurane···acetone complexes.

scientific article

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

scientific article

On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.

scientific article

On the physical origins of interaction-induced vibrational (hyper)polarizabilities.

scientific article published on 28 July 2016

One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.

scientific article published on 9 January 2015

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

article

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

scientific article published on 01 February 2020

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

scientific article published on 16 May 2013

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation

scientific article published on 9 January 2017

Predictions of High-Order Electric Properties of Molecules: Can We Benefit from Machine Learning?

scientific article published on 09 March 2020

Promising two-photon probes for in vivo detection of β amyloid deposits

scientific article published on 01 October 2014

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

scientific article published on 04 August 2017

Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine

scientific article

Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations

scientific article published on 04 August 2015

Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene

scientific article published on 18 July 2013

Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: a combined experimental and quantum-chemical study.

scientific article

Revealing the Electronic and Molecular Structure of Randomly Oriented Molecules by Polarized Two-Photon Spectroscopy

scientific article published on 9 May 2013

Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study

The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study

article

The post-SCF quantum chemistry characteristics of the guanine-guanine stacking B-DNA.

scientific article published on 14 April 2008

Theoretical insights into the nature of intermolecular interactions in cytosine dimer.

scientific article published on 13 November 2008

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

scientific article published on 31 March 2015

Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates.

scientific article

Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.

scientific article published on 8 February 2017

Two-photon absorption of the spatially confined LiH molecule.

scientific article

Two-photon solvatochromism II: experimental and theoretical study of solvent effects on the two-photon absorption spectrum of Reichardt's dye

scientific article published on 17 September 2013

Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils

scientific article published on 01 August 2018

Utilizing formation of dye aggregates with aggregation-induced emission characteristics for enhancement of two-photon absorption

scientific article

Vibrational nonlinear optical properties of spatially confined weakly bound complexes

scientific article

List of works by Robert Zaleśny

Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach

Application of spectroscopic and theoretical methods in the studies of photoisomerization and photophysical properties of the push-pull styryl-benzimidazole dyes.

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

Chelation-Induced Quenching of Two-Photon Absorption of Azacrown Ether Substituted Distyryl Benzene for Metal Ion Sensing

Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

Electric dipole (hyper)polarizabilities of spatially confined LiH molecule

Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene.

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

Elucidating the Mechanism of Zn(2+) Sensing by a Bipyridine Probe Based on Two-Photon Absorption

Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution

Experimental and theoretical study on the one- and two-photon absorption properties of novel organic molecules based on phenylacetylene and azoaromatic moieties.

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex.

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

Influence of substituent and benzoannulation on photophysical properties of 1-benzoylmethyleneisoquinoline difluoroborates

Large changes of static electric properties induced by hydrogen bonding: an ab initio study of linear HCN oligomers

Linear and nonlinear optical properties of [60]fullerene derivatives.

Linear and nonlinear optical properties of azobenzene derivatives.

Linear and nonlinear optical properties of triphenylamine-functionalized C60: insights from theory and experiment.

Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

Molecular structure-optical property relationships for a series of non-centrosymmetric two-photon absorbing push-pull triarylamine molecules

Multiscale Modeling of Two-Photon Probes for Parkinson's Diagnostics Based on Monoamine Oxidase B Biomarker

New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes

Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

On the electron correlation effects on electronic and vibrational hyperpolarizability of merocyanine dyes.

On the influence of confinement effects on electric properties: An ab initio study

On the nature of intermolecular interactions in nucleic acid base-amino acid side-chain complexes

On the nature of unusual intensity changes in the infrared spectra of the enflurane···acetone complexes.

On the particular importance of vibrational contributions to the static electrical properties of model linear molecules under spatial confinement

On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules.

On the physical origins of interaction-induced vibrational (hyper)polarizabilities.

One- and two-photon absorption of a spiropyran-merocyanine system: experimental and theoretical studies.

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation

Predictions of High-Order Electric Properties of Molecules: Can We Benefit from Machine Learning?

Promising two-photon probes for in vivo detection of β amyloid deposits

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

Quantum chemical study of hole transfer coupling in nucleic acid base complexes containing 7-deazaadenine

Relation between Nonlinear Optical Properties of Push-Pull Molecules and Metric of Charge Transfer Excitations

Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene

Revealing spectral features in two-photon absorption spectrum of Hoechst 33342: a combined experimental and quantum-chemical study.

Revealing the Electronic and Molecular Structure of Randomly Oriented Molecules by Polarized Two-Photon Spectroscopy

Substituent effects on the photophysical properties of fluorescent 2-benzoylmethylenequinoline difluoroboranes: A combined experimental and quantum chemical study

The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study

The post-SCF quantum chemistry characteristics of the guanine-guanine stacking B-DNA.

Theoretical insights into the nature of intermolecular interactions in cytosine dimer.

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

Toward fully nonempirical simulations of optical band shapes of molecules in solution: a case study of heterocyclic ketoimine difluoroborates.

Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.

Two-photon absorption of the spatially confined LiH molecule.

Two-photon solvatochromism II: experimental and theoretical study of solvent effects on the two-photon absorption spectrum of Reichardt's dye

Unusual binding-site-specific photophysical properties of a benzothiazole-based optical probe in amyloid beta fibrils

Utilizing formation of dye aggregates with aggregation-induced emission characteristics for enhancement of two-photon absorption

Vibrational nonlinear optical properties of spatially confined weakly bound complexes