Search Results - "Zalesny, Robert"

Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks by Naim, Carmelo, Zaleśny, Robert, Jacquemin, Denis

“…We present a large dataset of highly accurate two-photon transition strengths (δTPA) determined for standard small molecules. Our reference values have been…”
Get full text

A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene with Large Contrast in Nonlinear Optical Properties by Avramopoulos, Aggelos, Zaleśny, Robert, Reis, Heribert, Papadopoulos, Manthos G

“…We designed a series of photochromic derivatives by employing density functional method (CAM-B3LYP/6-31G*). These compounds are based on DAE (diarylethenes),…”
Get full text

Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation by Ahmadzadeh, Karan, Li, Xin, Rinkevicius, Zilvinas, Norman, Patrick, Zaleśny, Robert

“…In this Letter, we present a pioneering analysis of the density functional approximations (DFAs) beyond the generalized gradient approximation (GGA) for…”
Get full text

Chromophore Planarity, –BH Bridge Effect, and Two-Photon Activity: Bi- and Ter-Phenyl Derivatives as a Case Study by Rajput, Swati Singh, Zaleśny, Robert, Alam, Md Mehboob

“…In this work, we have employed electronic structure theories to explore the effect of the planarity of the chromophore on the two-photon absorption properties…”
Get full text

Computational Investigations into Two-Photon Fibril Imaging Using the DANIR-2c Probe by Murugan, N. Arul, Zaleśny, Robert

“…The design of novel fibril imaging molecules for medical diagnosis requires the simultaneous optimization of fibril-specific optical properties and binding…”
Get full text

Multiscale Modeling of Two-Photon Probes for Parkinson’s Diagnostics Based on Monoamine Oxidase B Biomarker by Murugan, N. Arul, Zaleśny, Robert

“…Monoamine oxidase B (MAO-B) is a potential biomarker for Parkinson’s disease (PD), a neurodegenerative disease associated with the loss of motor activities in…”
Get full text

Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes by Zaleśny, Robert

“…[Display omitted] •Electronic and vibrational hyperpolarizabilities are computed for a series of para-disubstituted benzenes.•The Letter demonstrates the…”
Get full text

How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies? by Sitkiewicz, Sebastian P., Zaleśny, Robert, Ramos-Cordoba, Eloy, Luis, Josep M., Matito, Eduard

“…We show that properties of molecules with low-frequency modes calculated with density functional approximations (DFAs) suffer from spurious oscillations along…”
Get full text

Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy by Iglesias-Reguant, Alex, Zielak-Milewska, Judyta, Misiaszek, Tomasz, Zaleśny, Robert, Luis, Josep M., Ośmiałowski, Borys

“…We have studied the halogen-bonding interactions of a pyridine-functionalized fluoroborate dye with perfluorohaloarenes (C6F6, C6F5Cl, C6F5Br, and C6F5I) in…”
Get full text

Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations by Chołuj, Marta, Alam, Md. Mehboob, Beerepoot, Maarten T. P, Sitkiewicz, Sebastian P, Matito, Eduard, Ruud, Kenneth, Zaleśny, Robert

“…We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in π-conjugated molecules…”
Get full text

Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths by Beerepoot, Maarten T. P, Alam, Md. Mehboob, Bednarska, Joanna, Bartkowiak, Wojciech, Ruud, Kenneth, Zaleśny, Robert

“…The present work investigates the performance of exchange–correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose,…”
Get full text

Much of a Muchness: On the Origins of Two- and Three-Photon Absorption Activity of Dipolar Y‑Shaped Chromophores by Chołuj, Marta, Behera, Rojalini, Petrusevich, Elizaveta F, Bartkowiak, Wojciech, Alam, Md. Mehboob, Zaleśny, Robert

“…The molecular origin of two- (2PA) and three-photon absorption (3PA) activity in three experimentally studied chromophores, prototypical dipolar systems, is…”
Get full text

Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation? by Sitkiewicz, Sebastian P., Ferradás, Rubén R., Ramos-Cordoba, Eloy, Zaleśny, Robert, Matito, Eduard, Luis, Josep M.

“…We analyze the varying susceptibilities of different density functional approximations (DFAs) to present spurious oscillations on the profiles of several…”
Get full text

Two-Photon Absorption Activity of BOPHY Derivatives: Insights from Theory by Petrusevich, Elizaveta F, Ośmiałowski, Borys, Zaleśny, Robert, Alam, Md. Mehboob

“…We present a theoretical study of a two-photon absorption (2PA) process in dipolar and quadrupolar systems containing two BF2 units. For this purpose, we…”
Get full text

Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties? by Naim, Carmelo, Besalú-Sala, Pau, Zaleśny, Robert, Luis, Josep M., Castet, Frédéric, Matito, Eduard

“…Key components of organic-based electro-optic devices are challenging to design or optimize because they exhibit nonlinear optical responses, which are…”
Get full text

Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach by Hrivnák, Tomáš, Reis, Heribert, Neogrády, Pavel, Zaleśny, Robert, Medved’, Miroslav

“…A general computational protocol for accurate predictions of nonlinear optical (NLO) properties of solvated molecules based on the rigorous local field (RLF)…”
Get full text

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes by Zaleśny, Robert, Medved’, Miroslav, Sitkiewicz, Sebastian P, Matito, Eduard, Luis, Josep M

“…This work reports on an extensive assessment of the performance of a wide palette of density functional approximations in predicting the (high-order) electric…”
Get full text

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation by Grabarz, Anna Maria, Jędrzejewska, Beata, Zakrzewska, Anna, Zaleśny, Robert, Laurent, Adèle D, Jacquemin, Denis, Ośmiałowski, Borys

“…In this study we present a new series of phenantridine-based substituted difluoroboranyls. The effects of substitution and double benzannulation on their…”
Get full text

Postsynthetic Framework Contraction Enhances the Two-Photon Absorption Properties of Pillar-Layered Metal–Organic Frameworks by Mayer, David C, Zarȩba, Jan K, Raudaschl-Sieber, Gabriele, Pöthig, Alexander, Chołuj, Marta, Zaleśny, Robert, Samoć, Marek, Fischer, Roland A

“…Aggregation-induced emission (AIE) dyes have been shown to be a potential ligand class for multiphoton absorbing metal–organic frameworks (MPA-MOFs); however,…”
Get full text

First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex by Zaleśny, Robert, Murugan, N. Arul, Tian, Guangjun, Medved’, Miroslav, Ågren, Hans

“…Motivated by the outstanding properties of bis­(BF2) core complexes as fluorophore probes, we present a systematic computational study of their vibrationally…”
Get full text