Wojciech Bartkowiak

• Wrocław University of Science and Technology

We report the results of calculations of the linear polarizability and second hyperpolarizability of the H2 molecule in the bond dissociation process. These calculations were performed for isolated molecules, as well as molecules under spatial confinement. The spatial confinement was modeled using the external two-dimensional (cylindrical) harmonic...

In the present study, the influence of spatial confinement on the bond length as well as dipole moment, polarizability and (hyper)polarizabilities of HeH+ ion was analyzed. The effect of spatial confinement was modelled by cylindrically symmetric harmonic oscillator potential, that can be used to mimic high pressure conditions. Based on the conduct...

Contemporary design of new organic non-linear optical (NLO) materials relies to a large extent on the understanding of molecular and electronic structure–property relationships revealed during the years by available computational approaches. The progress in theory—hand-in-hand with experiment—has enabled us to identify and analyze various physical...

A series of dyes containing electron-donating (D) and electron-accepting (A) groups connected through a π-conjugated linker were designed and their linear and nonlinear absorption properties were studied. The dyes combined 1,3-oxazol-5(4H)-one core with methoxy, methyl, phenyl, cyano, and nitro group in the para-position of a phenyl ring. Spectrall...

The molecular origin of two- (2PA) and three-photon absorption (3PA) activity in three experimentally studied chromophores, prototypical dipolar systems, is investigated. To that end, a generalized few-state model (GFSM) formula is derived for the 3PA transition strength for nonhermitian theories and employed at the coupled-cluster level of theory....

Infrared (IR) spectroscopy is commonly used in chemical laboratories to study the geometrical structure of molecules and molecular complexes. The analysis of experimental IR spectra can nowadays be reliably supported by the results of quantum-chemical computations as vibrational frequencies and corresponding vibrational transition intensities are r...

In this theoretical study, we report on the molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of the MEP of molecules in a quantitative and qualitative sense. In particular, th...

In this theoretical study we report on molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of MEP of molecules in quantitative and qualitative sense. In particular, the drastic c...

The problem of spatial confinement has become pivotal for scientists working in different fields. This chapter summarizes the findings of theoretical investigations devoted to the impact of spatial confinement, represented by the harmonic oscillator potential, on the linear and nonlinear electric properties of atoms, ions, molecules, and more compl...

The cover image is based on the Full Paper Ab initio effective one‐electron potential operators: Applications for charge‐transfer energy in effective fragment potentials by Bartosz Błasiak et al., https://doi.org/10.1002/jcc.26462

Excitation energy transfer (EET) is a ubiquitous process in life and materials sciences. Here, a new and computationally efficient method of evaluating the electronic EET couplings between interacting chromophores is introduced that is valid in a wide range of intermolecular distances. The proposed approach is based on the effective elimination of...

The concept of effective one‐electron potentials (EOPs) has proven to be extremely useful in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in condensed phases. Here, a general method for EOP‐based elimination of electron repulsion integrals is presented, tha...

In this study, we analyze the correspondence between the spatial confinement represented by the real chemical environment in the form of helium clusters and by the repulsive analytical potential. In doing so, we perform a decomposition of the interaction‐induced polarizability of the LiH and HF molecules in various helium environments into electros...

The concept of effective one-electron potentials (EOP) has proven to be extremely useful in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in condensed phases. Here, a general method for EOP-based elimination of electron repulsion integrals (ERIs) is presente...

In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment potential method (EFP2) by an average factor of 20, making it no longer a bottleneck in EFP2-based simulations...

An extended set of 37 exchange correlation functionals, representing different DFT approximations, has been evaluated on a difficult playground represented by the dipole moment (μ z ), polarizability (α zz ), first hyperpolarizability (β zzz )...

The harmonic oscillator potential is very often used in quantum chemical studies of electric properties to model the effect of spatial confinement. In the vast majority of works, the harmonic potential of cylindrical symmetry was applied. Thus far, its spherical counterpart was used mainly to describe properties of spatially restricted atomic syste...

A series of novel BF2 complexes, bearing a five-membered heterocyclic ring (with X = NMe, O, and S), were synthesized and characterized with a focus on the influence of atom exchange on the photophysical properties of both unsubstituted and dimethylamino derivatives. The experimental results show that the optical spectra substantially differ in bot...

We present a systematic evaluation of the performance of a wide range of exchange-correlation functionals and related dispersion correction schemes for the computation of dipole moments of endohedral complexes, formed through the encapsulation of an AB molecule (AB = LiF, HCl) inside carbon nanotubes (CNTs) of different diameter. The consistency an...

Triethanolamine is a widely used model electron donor that enables a fast screening of the photocatalyst parameters in both, homogeneous and heterogeneous scenarios. We report a new role of triethanolamine in heterogeneous photoregeneration of cofactor molecules – nicotinamide adenine dinucleotide (NADH) – using state-of-the-art heterogeneous photo...

The present work aims at studying the performance of exchange-correlation functionals in the prediction of two-photon absorption (2PA) strength. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semi-local (PBE and BLYP), two hybrid (B3LYP an...

The accurate evaluation of molecular electric properties still constitutes a challenge for density functional theory (DFT) methods. Moreover, some new issues appear, within this area of research, that require analysis. One of them concerns the electric properties of confined matter. This study aims at a quantitative evaluation of the performance of...

The solvatochromism of the dyes was analyzed based on the four-parameter scale including: polarizability (SP), dipolarity (SdP), acidity (SA) and basicity (SB) parameters by method proposed by Catalán. The change of solvent to more polar caused the red shift of absorption and fluorescence band position. The frequency shifts manifest the change in t...

We developed a new methodology of determination of charge concentration dependent mobility from organic field effect transistor characteristics applicable for semiconducting polymers with structural and energy disorder. We show that basic formulae recommended by the “IEEE Standard for Test Methods for the Characterization of Organic Transistors and...

In a photobiocatalytic process involving water oxidation and simultaneous organic molecules reduction (e.g., cofactors), the lack of physical separation of redox half-reactions adversely affects the product stability. Surface co-catalysts, in general, improve the selectivity of the photocatalyst toward water oxidation, but harsh oxidative environme...

We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics simulations, where the solute geometry was kept either as rigid, flexible or partly-flexible (restrained) body. T...

This study focuses on the theoretical description of the influence of spatial confinement on the electronic and vibrational contributions to (hyper)polarizabilities of two dimeric hydrogen bonded systems, namely HCN-HCN and HCN-HNC. A two-dimensional analytical potential is employed to render the confining environment (e.g. carbon nanotube). Based...

This contribution aims at a quantitative assessment of the performances of a panel of exchange-correlation functionals, including semi-local (BLYP and PBE), global hybrids (B3LYP, PBE0, M06, BHandHLYP, M06-2X, and M06-HF) and range-separated hybrids (CAM-B3LYP, LC-ωPBE, LC-BLYP, ωB97X, and ωB97X-D), in predicting the vibrationally-resolved absorpti...

The quality of the static electronic dipole (hyper)polarizabilities (α and γ) calculated using the coupled cluster with singles and doubles (CCSD) method and various basis sets for the isolated hydrogen anion (H⁻) was verified against highly accurate results obtained within the variation-perturbation scheme with the optimized explicitly correlated...

Nowadays, much attention is put toward the description of noncovalent complexes exposed to the high pressure or embedded in confining environments. Such conditions may strongly modify the physical and chemical properties of molecular systems. This study focuses on the theoretical description of the confinement induced changes in geometry and energe...

We introduced a molecular-scale description of disordered on-chain charge carrier states into a theoretical model of the charge carrier transport in polymer semiconductors. The presented model combines the quantum mechanical approach with a semi-classical solution of the inter-chain charge hopping. Our model takes into account the significant local...

In the present contribution we study the influence of spatial restriction on the two-photon dipole transitions between the X(1)Σ(+) and A(1)Σ(+) states of lithium hydride. The bond-length dependence of the two-photon absorption strength is also analyzed for the first time in the literature. The highly accurate multiconfiguration self-consistent fie...

This communication presents a structure-property study of a few novel pyridine-based difluoroborate compounds with a N-BF2-O core, which exhibit outstanding fluorescence properties. To exploit their potential for two-photon bioimaging, relationships between the two-photon action cross section and systematic structural modifications have been invest...

Theoretical background and applications of methods for the calculation of solvent effects on molecular electric properties are reviewed. Macroscopic linear and nonlinear susceptibilities are defined, and their relationship to microscopic properties, i.e., (hyper)polarizabilities, is described. The role of specific intermolecular interactions in pro...

Cetyltrimethylammonium bromide (CTAB) and (11-mercaptoundecyl)tetra(ethylene glycol) (PEG-SH) capped gold nanorods were prepared and dispersed in water and dimethyl sulfoxide (DMSO). Transmission electron microscopy images reveal that changing the solvent from water to DMSO cause that nanoparticles tend to organize (PEG-SH ligand) or aggregate (CTA...

In this contribution the influence of spatial confinement on the dipole moment of carbon monoxide and boron fluoride was investigated. The spatial confinement was modeled by applying the two-dimensional harmonic oscillator potential. The dipole moment calculations were performed for both molecules using their experimental geometries and also includ...

In this work we examine, by means of computational methods, the mechanism of Zn2+ sensing by a bipyridine centered, D-π-A-π-D type, ratiometric molecular probe. According to recently published experimental data [Chem. Sci., 2014, 5, 3469-3474], after coordination to zinc ions the probe exhibits a large enhancement of the two-photon absorption cross...

In this work we examine, by means of computational methods, the mechanism of Zn2+ sensing by a bipyridine centered, D-π-A-π-D type, ratiometric molecular probe. According to recently published experimental data [Chem. Sci., 2014, 5, 3469-3474], after coordination to zinc ions the probe exhibits a large enhancement of the two-photon absorption cross...

We report on the aggregation and solvent effects on one-photon absorption (1PA) and two-photon absorption (2PA) spectra of Crystal Violet (CV) chromophore, which is a model octupolar molecule. In the case of the 1PA spectra we have measured the aggregation thresholds for three highly polar solvents (N,N-dimethylformamide, dimethyl sulfoxide and pro...

In this theoretical work we analyze the noncovalent interactions of molecular complexes formed between the hydrogen bonded HF dimer and single-walled carbon nanotubes (SWCNTs) of different diameters. In particular, the interaction energies of: (i) spatially confined hydrogen fluoride molecules and (ii) HF dimer and the exterior or interior of SWCNT...

The influence of the spatial confinement on the electronic and vibrational contributions to longitudinal electric-dipole properties of model linear molecules including HCN, HCCH and CO2 is discussed. The effect of confinement is represented by two-dimensional harmonic oscillator potential of cylindrical symmetry, which mimics the key features of va...

We establish the relationships between the metric of charge transfer excitation (Delta r) for the bright pi,pi* state and the two-photon absorption probability as well as the first hyperpolarizability for two families of push-pull pi-conjugated systems. As previously demonstrated by Guido et al. (J. Chem.~Theory Comput.~(2013), 9, 3118-3126), "Delt...

In this study the influence of directional character of the orbital compression on the exchange-repulsion energy as well as linear and nonlinear electric properties of lithium hydride was analyzed. In order to elucidate the effect of orbital compression anisotropy on the properties in question the supermolecular approximation has been employed. Wit...

This study demonstrates that a hybrid density functional theory/molecular mechanics ap- proach can be successfully combined with time-dependent wavepacket approach to predict the shape of optical bands for molecules in solutions, including vibrational fine structure. A key step in this treatment is the estimation of the inhomogeneous broadening bas...

In this study, we predict vibronic two-photon absorption (TPA) spectra for 4-nitroaniline in vacuo. The simulations are performed using density functional theory and the approximate second-order coupled-cluster singles and doubles model CC2. Thereby we also demonstrate the possibility of simulations of vibronic TPA spectra with ab initio wavefuncti...

We report on the solvent influence on the two-photon absorption spectra of p-nitroaniline. Measurements of the two-photon absorption cross section values were performed in three solvents (1,4-dioxane, propylene carbonate, dimethyl sulfoxide) using the Z-scan technique. The most important finding in this report is the observation that two-photon abs...

A series of 1-benzoylmethyleneisoquinoline difluoroborates were synthesized and their photophysical properties were determined. The effect of the substituent and benzoannulation on their properties was investigated to make a comparison with recently published results focused on related quinolines. The photophysical properties of isoquinoline deriva...

We report on the nonlinear optical properties measurements and quantum-chemical calculations of a well-known photochromic system consisting of spiropyran and the merocyanine photoproduct. The study of nonlinear absorption and refraction properties of the molecules dissolved in chloroform were performed with the Z-scan technique, using femtosecond p...

We report on the influence of spatial restriction on the static electric properties of two –electron molecules, namely carbonyl sulfide and chloroacetylene. A two–dimensional harmonic oscillator potential has been applied in order to mimic the effect of orbital compression. All components of the studied tensorial quantities were obtained using the...

Recent studies of poly(3-hexylthiophene) solutions demonstrate that sample history (solution preparation, storage conditions) affects the aggregation process(es) and, consequently, electrical properties. In this paper, we demonstrate the evolution of UV-Vis spectra and the formation of additional red-shifted peaks which visualize the aggregation of...

A systematic study on the dipole moment and (hyper)polarizabilities of argon fluorohydride under spatial restriction was performed. Detailed analysis of the confinement induced changes in the structure of HArF is also presented. In order to render the influence of chemical compression on the properties in question a two-dimensional harmonic oscilla...

In this Letter the impact of orbital compression on the energetic and electric properties as well as cooperative effects in the hydrogen bonded systems was investigated. The model (HCN)(n) chains, with n = 2-5, were chosen as a case study. The effect of spatial restriction was modeled by the harmonic oscillator potential. Moreover, changes in the s...

This article reports on a comprehensive study of the two-photon absorption (2PA) properties of six novel push-pull octupolar triarylamine compounds as a function of the nature of the electron-withdrawing groups. These compounds present an octupolar structure consisting of a triarylamine core bearing two 3,3'-bis(trifluoromethyl)phenyl arms and a th...

In this contribution, the effect of spatial confinement on the linear and nonlinear electrical properties of LiF, LiH, HF and HCl is analyzed based on the results of ab initio quantum chemical calculations. Central to this study is the comparison of different models of spatial confinement. The harmonic oscillator potential of cylindrical symmetry a...

In the present study we consider structural and energetic aspects of spatial confinement of the H-bonded systems. The model dimeric systems: HFHF, HCNHCN and HCNHCCH have been chosen for a case study. Two-dimensional harmonic oscillator potential, mimicking a cylindrical confinement, was applied in order to render the impact of orbital compression...

In this study, we report on the influence of solvent on the two-photon absorption (2PA) spectra of Reichardt's dye (RD). The measurement of 2PA cross-sections is performed for three solvents (chloroform, dimethyl formamide, and dimethyl sulfoxide) using the Z-scan technique. The key finding of this study is the observation that the cross-section, c...

In this Letter, we report on the performance of density functionals in computing (pi, pi*) excited-state dipole moments of several photochromic molecules. The studied set of theoretical approximations encompasses GGA, hybrid and long-range corrected hybrid functionals. The CC2 coupled-cluster model and a large, property-oriented basis set are used...

We present the results of wide spectral range Z-scan measurements of the two-photon absorption (2PA) spectrum of the Hoechst 33342 dye. The strongest 2PA of the dye in aqueous solution is found at 575 nm, and the associated two-photon absorption cross section is 245 GM. A weak, but clearly visible 2PA band at ~850 nm is also observed - a feature th...

Hybrid field-effect transistors (FETs) based on poly(3-hexylthiophene) (P3HT) containing CdSe quantum dots (QDs) were fabricated. The effect of the concentration of QDs on charge transport in the hybrid material was studied. The influence of the QDs capping ligand on charge transport parameters was investigated by replacing the conventional triocty...

A set of exchange-correlation functionals, including BLYP, PBE0, B3LYP, BHandHLYP, CAM-B3LYP, LC-BLYP, and HSE, has been used to determine static and dynamic nonresonant (nuclear relaxation) vibrational (hyper)polarizabilities for a series of all-trans polymethineimine (PMI) oligomers containing up to eight monomer units. These functionals are asse...

In this theoretical study we report on resonant and nonresonant electric-dipole (hyper)polarizabilities of cyanoacetylene molecule confined by repulsive potentials of cylindrical symmetry mimicking a topology of nanotubelike carbon cages. The set of investigated electronic properties encompasses dipole moment, polarizability, first and second hyper...

Time-dependent density functional theory calculations, employing generalized gradient approximation (GGA), global hybrids (GH) as well as range-separated hybrid (RSH) functionals, have been carried out to determine the electronic excitation energies of p-nitrophenolate anions. The gas-phase electronic spectra of the investigated compounds were comp...

In this Letter, we explored the use of polarized two-photon absorption (2PA) spectroscopy, which brings additional information when compared to methods that do not use polarization control, to investigate the electronic and molecular structure of two chromophores (FD43 and FD48) based on phenylacetylene moieties. The results were analyzed using qua...

In this Letter, we report on the directionality of intermolecular interactions in 2,2′-bithiophene dimer. The decomposition of interaction energy is performed using the density-functional theory-symmetry-adapted perturbation theory. Since in π-conjugated dimers in stacked alignments the dispersion energy is expected to play a crucial role in their...

Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to...

In this Letter, we report on the interaction-induced electric dipole polarizabilities of 70 Watson–Crick B-DNA pairs (27 adenine–thymine and 43 guanine-cytosine complexes) and 38 structures of cytosine dimer in stacked alignment. In the case of hydrogen-bonded Watson–Crick base pairs the electrostatic as well as the induction and exchange-induction...

This Letter reports a systematic study of solvent effect on two-photon absorption (2PA) spectra of a model chromophore, 4-dimethylamino-4′-nitrostilbene (DANS). The two-photon solvatochromic behavior of DANS was investigated in selected solvents using the Z-scan measurement technique. The obtained results demonstrate that the examined molecule poss...

Despite undisputed success of the density functional theory (DFT) in various branches of chemistry and physics, an application of the DFT for reliable predictions of nonlinear optical properties of molecules has been questioned a decade ago. As it was shown by Champagne, et al. [1, 2, 3] most conventional DFT schemes were unable to qualitatively pr...

In this study we report on the electronic contributions to the linear and nonlinear static electronic electric dipole properties, namely the dipole moment (μ), the polarizability (α), and the first-hyperpolarizability (β), of spatially confined LiH molecule in its ground X (1)Σ(+) state. The finite-field technique is applied to estimate the corresp...

In this study, we report on the results of MD/QM computations of charge–transfer integrals for nucleic acid base complexes in stacked configurations containing 7-deazaadenine. A strong dependence of charge–transfer integrals on torsional parameters was observed in case of all studied complexes. However, a very important finding of this study is tha...

In this work we investigate the influence of a polarizable environment on the interaction energies and the interaction-induced (excess) static electric dipole properties for the selected model hydrogen-bonded complexes. The excess properties were estimated for water and hydrogen fluoride dimers using the supermolecular approach and assuming the pol...

A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H2CO and H3N molecules have been chosen as a case study. The calculations of the components of the static electric...

The paper reports on a comparative study of poly(3-hexylthiophene) (P3HT) films as well as P3HT organic field effect transistors (OFETs) fabricated by the spin coating and spray coating techniques, using fresh and aged (for 2 months) chloroform solutions. The films obtained from aged solutions contain nanostructured fibers of the polymer. The prese...

The potential energy surface (PES) of Ti@C(28) has been revisited, and the stationary points have been carefully characterized. In particular, the C(2v) symmetry structure considered previously turns out to be a transition state lying 2.3 kcal/mol above the ground state of C(3v) symmetry at the MP2/6-31G(d) level. A large binding energy of 181.3 kc...

Noncovalent interactions between four aromatic amino acid core rings and polycyclic hydrocarbons (up to 58 carbon atoms) were investigated at the post-Hartree-Fock level of theory and with the aid of the density functional theory. In particular, the intermolecular interaction energy was partitioned into physically meaningful contributions using the...

Carotenoids are biosynthetic organic pigments that constitute an important class of one-dimensional π-conjugated organic molecules with enormous potential for application in biophotonic devices. In this context, we studied the degenerate two-photon absorption (2PA) cross-section spectra of two carotenoid compounds (β-carotene and β-apo-8′-carotenal...

Quantitative analysis of the impact of intermolecular interactions on the nonlinear electric response of hydrogen-bonded molecular chains has been performed. In particular, the theoretical description of cooperative effects (nonadditivity) based on the many-body calculations is provided. Nonlinear optical response of H-bonded chains (linear and zig...

We report the partitioning of the interaction-induced static electronic dipole (hyper)polarizabilities for linear hydrogen cyanide complexes into contributions arising from various interaction energy terms. We analyzed the nonadditivities of the studied properties and used these data to predict the electric properties of an infinite chain. The inte...

An assessment of several widely used exchange--correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct...

A detailed evaluation of DFT methods for the calculations of the interaction-induced electric properties has been performed. H-bonded model complexes (HF⋯HF, H2O⋯H2O and H2CO⋯HF) have been taken for investigation. The calculations of the components of the static electric properties have been carried out employing different types of density function...

In this study we report on the electronic and vibrational (hyper)polarizabilities of donor-acceptor-substituted azobenzene. It is observed that both electronic and vibrational contributions to the electric dipole first hyperpolarizability of investigated photoactive molecule substantially depend on the conformation. The contributions to the nuclear...

The influence of spatial confinement on the electric properties: dipole moment (μ), dipole polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ) of the LiH molecule was studied. The confining model potential is assumed in the form of a penetrable spherical box. The properties in question were calculated within the fin...

An assessment of several widely used exchange-correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct...

In this work we investigate the degenerate two-photon absorption spectrum of all-trans retinal in ethanol employing the Z-scan technique with femtosecond pulses. The two-photon absorption (2PA) spectrum presents a monotonous increase as the excitation wavelength approaches the one-photon absorption band and a peak at 790 nm. We attribute the 2PA ba...

A detailed analysis of the interaction-induced linear and non-linear axial static electric dipole properties and the interaction energy of the model HCHO(HF)(n) (n = 1, 2) complexes is carried out using the HF SCF, MP2, CCSD and CCSD(T) levels of approximation combined with a wide range of basis sets, namely the correlation-consistent basis sets of...

The tight-binding Hamiltonian is used to describe the charge carrier transport in a stack of triphenylene molecules. The influence of different levels of structural disorder on the on-stack charge carrier mobility is discussed. Structural disorder simulation considers three geometrical parameters: the distance between molecular planes, the twist an...

In this study, the one- and two-photon absorption spectra of seven azoaromatic compounds (five pseudostilbenes-type and two aminoazobenzenes) were theoretically investigated using the density functional theory combined with the response functions formalism. The equilibrium molecular structure of each compound was obtained at three different levels...

In this study we discuss the electric properties of imidazole pyridinic betaine family of molecules. We present the results of calculations of dipole moments corresponding to the ground and to the lowest-lying electronic excited state as well as first hyperpolarizability. The two quantities have been determined using high-level ab initio quantum-ch...

a b s t r a c t This work investigates the two-photon absorption spectrum of perylene tetracarboxylic derivatives using the white-light continuum Z-scan technique. Perylene derivatives present relatively high two-photon absorption cross-section, which makes them attractive for applications in photonics. Because of the spec-tral resolution of the wh...

In the present study, we report on the results of computations of the electronic and the vibrational contributions to the static first hyperpolarizability (β) of meta-dinitrobenzene molecule. It turned out that the electron correlation effects are much more important for reliable prediction of the electronic counterpart than for determining vibrati...

The influence of the chemical compression on the electric properties of the model system is investigated. Two types of chemical environments are applied to exert pressure on the LiH molecule: nanotube-like and fullerene-like. The effects of two shapes of helium cavities onto the electric properties of the model system are discussed. The obtained re...

It is well recognized that both electron correlation as well as vibrational corrections may be important for reliable prediction of molecular (hyper)polarizabilities. Here, we report on several cases of medium‐size organic molecules for which both factors are not by any means negligible. Moreover, we also present a preliminary assessment of a recen...