Theoretical chemist with research interests in spatial confinement phenomena and nonlinear optics. Marta Chołuj graduated from Wroclaw University of Science and Technology (WUST) where she received B.Sc. degree in Mathematics (2013) and Chemistry (2014) and M.Sc. degree in Chemistry (2014). In 2018 she obtained Ph.D. in Chemistry from WUST under the supervision of Prof. Wojciech Bartkowiak.
Papers
2699861
WBKISAVM
1
american-chemical-society-with-titles-doi-no-et-al
50
date
desc
title
1
510
https://fermi.pwr.edu.pl/wp-content/plugins/zotpress/
%7B%22status%22%3A%22success%22%2C%22updateneeded%22%3Afalse%2C%22instance%22%3Afalse%2C%22meta%22%3A%7B%22request_last%22%3A0%2C%22request_next%22%3A0%2C%22used_cache%22%3Atrue%7D%2C%22data%22%3A%5B%7B%22key%22%3A%223M9K7WZG%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Cho%5Cu0142uj%20et%20al.%22%2C%22parsedDate%22%3A%222018-05-14%22%2C%22numChildren%22%3A0%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3ECho%5Cu0142uj%2C%20M.%3B%20Koz%5Cu0142owska%2C%20J.%3B%20Bartkowiak%2C%20W.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Ffull%5C%2F10.1002%5C%2Fqua.25666%27%3EBenchmarking%20DFT%20methods%20on%20linear%20and%20nonlinear%20electric%20properties%20of%20spatially%20confined%20molecules%3C%5C%2Fa%3E.%20%3Ci%3EInt.%20J.%20Quantum%20Chem.%3C%5C%2Fi%3E%20%3Cb%3E2018%3C%5C%2Fb%3E%2C%20%3Ci%3E118%3C%5C%2Fi%3E%20%2817%29%2C%20e25666.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1002%5C%2Fqua.25666.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Benchmarking%20DFT%20methods%20on%20linear%20and%20nonlinear%20electric%20properties%20of%20spatially%20confined%20molecules%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Justyna%22%2C%22lastName%22%3A%22Koz%5Cu0142owska%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wojciech%22%2C%22lastName%22%3A%22Bartkowiak%22%7D%5D%2C%22abstractNote%22%3A%22Abstract%20The%20accurate%20evaluation%20of%20molecular%20electric%20properties%20still%20constitutes%20a%20challenge%20for%20density%20functional%20theory%20%28DFT%29%20methods.%20Moreover%2C%20some%20new%20issues%20appear%2C%20within%20this%20area%20of%20research%2C%20that%20require%20analysis.%20One%20of%20them%20concerns%20the%20electric%20properties%20of%20confined%20matter.%20This%20study%20aims%20at%20a%20quantitative%20evaluation%20of%20the%20performance%20of%20DFT%20framework%20in%20the%20description%20of%20dipole%20moment%2C%20polarizability%2C%20and%20first%20hyperpolarizability%20of%20the%20isolated%20and%20spatially%20confined%20molecules.%20The%20calculations%20were%20performed%20using%20a%20set%20of%2035%20exchange-correlation%20functionals.%20The%20reference%20data%20were%20determined%20employing%20the%20highly%20accurate%20CCSD%28T%29%20method.%20To%20mimic%20the%20effect%20of%20spatial%20confinement%20the%20cylindrically%20symmetric%20harmonic%20oscillator%20potential%20was%20applied.%20Based%20on%20the%20conducted%20research%20it%20was%20found%20that%20the%20behavior%20of%20the%20considered%20functionals%20substantially%20differs%20depending%20on%20the%20studied%20electric%20property%20and%20molecule.%20Moreover%2C%20it%20was%20observed%20that%20the%20strength%20of%20spatial%20confinement%20strongly%20influences%20the%20performance%20of%20DFT%20methods.%22%2C%22date%22%3A%22May%2014%2C%202018%22%2C%22language%22%3A%22%22%2C%22DOI%22%3A%2210.1002%5C%2Fqua.25666%22%2C%22ISSN%22%3A%220020-7608%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fonlinelibrary.wiley.com%5C%2Fdoi%5C%2Ffull%5C%2F10.1002%5C%2Fqua.25666%22%2C%22collections%22%3A%5B%22IIHTCBAM%22%2C%22BTUVD9QI%22%2C%22WBKISAVM%22%2C%22WVHH78CZ%22%5D%2C%22dateModified%22%3A%222018-11-19T10%3A45%3A35Z%22%7D%7D%2C%7B%22key%22%3A%22I88L4445%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Justyniarski%20et%20al.%22%2C%22parsedDate%22%3A%222018-04-26%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3EJustyniarski%2C%20A.%3B%20Zar%5Cu0119ba%2C%20J.%20K.%3B%20Ha%5Cu0144czyc%2C%20P.%3B%20Fita%2C%20P.%3B%20Cho%5Cu0142uj%2C%20M.%3B%20Zale%5Cu015bny%2C%20R.%3B%20Samo%5Cu0107%2C%20M.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2018%5C%2Ftc%5C%2Fc7tc05509a%27%3EUtilizing%20formation%20of%20dye%20aggregates%20with%20aggregation-induced%20emission%20characteristics%20for%20enhancement%20of%20two-photon%20absorption%3C%5C%2Fa%3E.%20%3Ci%3EJ.%20Mater.%20Chem.%20C%3C%5C%2Fi%3E%20%3Cb%3E2018%3C%5C%2Fb%3E%2C%20%3Ci%3E6%3C%5C%2Fi%3E%20%2816%29%2C%204384%5Cu20134388.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FC7TC05509A.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Utilizing%20formation%20of%20dye%20aggregates%20with%20aggregation-induced%20emission%20characteristics%20for%20enhancement%20of%20two-photon%20absorption%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Adrian%22%2C%22lastName%22%3A%22Justyniarski%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Jan%20K.%22%2C%22lastName%22%3A%22Zar%5Cu0119ba%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Piotr%22%2C%22lastName%22%3A%22Ha%5Cu0144czyc%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Piotr%22%2C%22lastName%22%3A%22Fita%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Robert%22%2C%22lastName%22%3A%22Zale%5Cu015bny%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marek%22%2C%22lastName%22%3A%22Samo%5Cu0107%22%7D%5D%2C%22abstractNote%22%3A%22Femtosecond%20Z-scan%20measurements%20of%20aggregates%20of%20a%20quadrupolar%20D-%5Cu03c0-D%20dye%2C%209%2C10-bis%28N-hexylcarbazol-2-yl-vinyl-2%29anthracene%20%28BHCVA%29%2C%20provide%20direct%20evidence%20that%20aggregation%20of%20this%20AIE%20%28aggregation-induced%20emission%29%20chromophore%20leads%20to%20a%20sizeable%20enhancement%20of%20the%20intrinsic%20two-photon%20absorption%20cross%20section.%20Aggregation-induced%20improvement%20of%20nonlinear%20response%20is%20explained%20by%20theoretical%20analysis%20of%20electronic%20structure%20and%20geometrical%20parameters%20of%20aggregates.%22%2C%22date%22%3A%222018-04-26%22%2C%22language%22%3A%22en%22%2C%22DOI%22%3A%2210.1039%5C%2FC7TC05509A%22%2C%22ISSN%22%3A%222050-7534%22%2C%22url%22%3A%22https%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2018%5C%2Ftc%5C%2Fc7tc05509a%22%2C%22collections%22%3A%5B%22E7AHIHDN%22%2C%22WBKISAVM%22%2C%22WVHH78CZ%22%5D%2C%22dateModified%22%3A%222018-11-19T10%3A32%3A39Z%22%7D%7D%2C%7B%22key%22%3A%22DHCNTM46%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Zale%5Cu015bny%20et%20al.%22%2C%22parsedDate%22%3A%222017-09-13%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3EZale%5Cu015bny%2C%20R.%3B%20Cho%5Cu0142uj%2C%20M.%3B%20Koz%5Cu0142owska%2C%20J.%3B%20Bartkowiak%2C%20W.%3B%20Luis%2C%20J.%20M.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27http%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2017%5C%2Fcp%5C%2Fc7cp04259k%27%3EVibrational%20nonlinear%20optical%20properties%20of%20spatially%20confined%20weakly%20bound%20complexes%3C%5C%2Fa%3E.%20%3Ci%3EPhys.%20Chem.%20Chem.%20Phys.%3C%5C%2Fi%3E%20%3Cb%3E2017%3C%5C%2Fb%3E%2C%20%3Ci%3E19%3C%5C%2Fi%3E%20%2835%29%2C%2024276%5Cu201324283.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FC7CP04259K.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Vibrational%20nonlinear%20optical%20properties%20of%20spatially%20confined%20weakly%20bound%20complexes%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Robert%22%2C%22lastName%22%3A%22Zale%5Cu015bny%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Justyna%22%2C%22lastName%22%3A%22Koz%5Cu0142owska%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wojciech%22%2C%22lastName%22%3A%22Bartkowiak%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Josep%20M.%22%2C%22lastName%22%3A%22Luis%22%7D%5D%2C%22abstractNote%22%3A%22This%20study%20focuses%20on%20the%20theoretical%20description%20of%20the%20influence%20of%20spatial%20confinement%20on%20the%20electronic%20and%20vibrational%20contributions%20to%20%28hyper%29polarizabilities%20of%20two%20dimeric%20hydrogen%20bonded%20systems%2C%20namely%20HCN%5Cu22efHCN%20and%20HCN%5Cu22efHNC.%20A%20two-dimensional%20analytical%20potential%20is%20employed%20to%20render%20the%20confining%20environment%20%28e.g.%20carbon%20nanotube%29.%20Based%20on%20the%20results%20of%20the%20state-of-the-art%20calculations%2C%20performed%20at%20the%20CCSD%28T%29%5C%2Faug-cc-pVTZ%20level%20of%20theory%2C%20we%20established%20that%3A%20%28i%29%20the%20influence%20of%20spatial%20confinement%20increases%20with%20increasing%20order%20of%20the%20electrical%20properties%2C%20%28ii%29%20the%20effect%20of%20spatial%20confinement%20is%20much%20larger%20in%20the%20case%20of%20the%20electronic%20than%20vibrational%20contribution%20%28this%20holds%20for%20each%20order%20of%20the%20electrical%20properties%29%20and%20%28iii%29%20the%20decrease%20in%20the%20static%20nuclear%20relaxation%20first%20hyperpolarizability%20upon%20the%20increase%20of%20confinement%20strength%20is%20mainly%20due%20to%20changes%20in%20the%20harmonic%20term%2C%20however%2C%20in%20the%20case%20of%20nuclear%20relaxation%20second%20hyperpolarizability%20the%20anharmonic%20terms%20contribute%20more%20to%20the%20drop%20of%20this%20property.%22%2C%22date%22%3A%222017-09-13%22%2C%22language%22%3A%22en%22%2C%22DOI%22%3A%2210.1039%5C%2FC7CP04259K%22%2C%22ISSN%22%3A%221463-9084%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2017%5C%2Fcp%5C%2Fc7cp04259k%22%2C%22collections%22%3A%5B%22E7AHIHDN%22%2C%22IIHTCBAM%22%2C%22BTUVD9QI%22%2C%22WBKISAVM%22%2C%229I9DGWD3%22%5D%2C%22dateModified%22%3A%222017-10-09T09%3A38%3A21Z%22%7D%7D%2C%7B%22key%22%3A%22U5IC5SW4%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Cho%5Cu0142uj%20et%20al.%22%2C%22parsedDate%22%3A%222017-05-15%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3ECho%5Cu0142uj%2C%20M.%3B%20Bartkowiak%2C%20W.%3B%20Naci%5Cu0105%5Cu017cek%2C%20P.%3B%20Strasburger%2C%20K.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27http%3A%5C%2F%5C%2Faip.scitation.org%5C%2Fdoi%5C%2F10.1063%5C%2F1.4983064%27%3EOn%20the%20calculations%20of%20the%20static%20electronic%20dipole%20%28hyper%29polarizability%20for%20the%20free%20and%20spatially%20confined%20H%5Cu2212%3C%5C%2Fa%3E.%20%3Ci%3EJ.%20Chem.%20Phys.%3C%5C%2Fi%3E%20%3Cb%3E2017%3C%5C%2Fb%3E%2C%20%3Ci%3E146%3C%5C%2Fi%3E%20%2819%29%2C%20194301.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1063%5C%2F1.4983064.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22On%20the%20calculations%20of%20the%20static%20electronic%20dipole%20%28hyper%29polarizability%20for%20the%20free%20and%20spatially%20confined%20H%5Cu2212%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wojciech%22%2C%22lastName%22%3A%22Bartkowiak%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Paulina%22%2C%22lastName%22%3A%22Naci%5Cu0105%5Cu017cek%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Krzysztof%22%2C%22lastName%22%3A%22Strasburger%22%7D%5D%2C%22abstractNote%22%3A%22The%20quality%20of%20the%20static%20electronic%20dipole%20%28hyper%29polarizabilities%20%28%5Cu03b1%20and%20%5Cu03b3%29%20calculated%20using%20the%20coupled%20cluster%20with%20singles%20and%20doubles%20%28CCSD%29%20method%20and%20various%20basis%20sets%20for%20the%20isolated%20hydrogen%20anion%20%28H%5Cu2212%29%20was%20verified%20against%20highly%20accurate%20results%20obtained%20within%20the%20variation-perturbation%20scheme%20with%20the%20optimized%20explicitly%20correlated%20Gaussian%20functions.%20Moreover%2C%20the%20influence%20of%20spatial%20confinement%20on%20%5Cu03b1%20and%20%5Cu03b3%20of%20H%5Cu2212%20was%20analyzed.%20The%20effect%20of%20confinement%20%28orbital%20compression%29%20was%20modeled%20by%20the%20spherically%20symmetric%20harmonic%20oscillator%20potential.%20Our%20results%20demonstrate%20that%20in%20order%20to%20obtain%20the%20value%20of%20%5Cu03b1%20with%20a%20relative%20error%20less%20than%2010%25%20and%20correct%20order%20of%20magnitude%20of%20%5Cu03b3%20for%20the%20unconfined%20H%5Cu2212%20at%20the%20CCSD%20level%20of%20theory%2C%20at%20least%20triply%20augmented%20correlation%20consistent%20basis%20set%20%28t-aug-cc-pVXZ%2C%20X%20%3D%20D%2CT%2CQ%2C5%2C6%29%20has%20to%20be%20used.%20Furthermore%2C%20it%20was%20found%20that%20the%20spatial%20confinement%20significantly%20affects%20%5Cu03b1%20and%20%5Cu03b3%20of%20H%5Cu2212.%22%2C%22date%22%3A%22May%2015%2C%202017%22%2C%22language%22%3A%22%22%2C%22DOI%22%3A%2210.1063%5C%2F1.4983064%22%2C%22ISSN%22%3A%220021-9606%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Faip.scitation.org%5C%2Fdoi%5C%2F10.1063%5C%2F1.4983064%22%2C%22collections%22%3A%5B%22PCKVJCPJ%22%2C%22IIHTCBAM%22%2C%22WBKISAVM%22%2C%229I9DGWD3%22%5D%2C%22dateModified%22%3A%222018-11-19T10%3A43%3A53Z%22%7D%7D%2C%7B%22key%22%3A%22IG8CIDC8%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Koz%5Cu0142owska%20et%20al.%22%2C%22parsedDate%22%3A%222017-03-15%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3EKoz%5Cu0142owska%2C%20J.%3B%20Cho%5Cu0142uj%2C%20M.%3B%20Zale%5Cu015bny%2C%20R.%3B%20Bartkowiak%2C%20W.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27http%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2017%5C%2Fcp%5C%2Fc6cp07368a%27%3ETwo-photon%20absorption%20of%20the%20spatially%20confined%20LiH%20molecule%3C%5C%2Fa%3E.%20%3Ci%3EPhys.%20Chem.%20Chem.%20Phys.%3C%5C%2Fi%3E%20%3Cb%3E2017%3C%5C%2Fb%3E%2C%20%3Ci%3E19%3C%5C%2Fi%3E%20%2811%29%2C%207568%5Cu20137575.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1039%5C%2FC6CP07368A.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Two-photon%20absorption%20of%20the%20spatially%20confined%20LiH%20molecule%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Justyna%22%2C%22lastName%22%3A%22Koz%5Cu0142owska%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Robert%22%2C%22lastName%22%3A%22Zale%5Cu015bny%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wojciech%22%2C%22lastName%22%3A%22Bartkowiak%22%7D%5D%2C%22abstractNote%22%3A%22In%20the%20present%20contribution%20we%20study%20the%20influence%20of%20spatial%20restriction%20on%20the%20two-photon%20dipole%20transitions%20between%20the%20X1%5Cu03a3%2B%20and%20A1%5Cu03a3%2B%20states%20of%20lithium%20hydride.%20The%20bond-length%20dependence%20of%20the%20two-photon%20absorption%20strength%20is%20also%20analyzed%20for%20the%20first%20time%20in%20the%20literature.%20The%20highly%20accurate%20multiconfiguration%20self-consistent%20field%20%28MCSCF%29%20method%20and%20response%20theory%20are%20used%20to%20characterize%20the%20electronic%20structure%20of%20the%20studied%20molecule.%20In%20order%20to%20render%20the%20effect%20of%20orbital%20compression%20we%20apply%20a%20two-dimensional%20harmonic%20oscillator%20potential%2C%20mimicking%20the%20topology%20of%20cylindrical%20confining%20environments%20%28e.g.%20carbon%20nanotubes%2C%20quantum%20wires%29.%20Among%20others%2C%20the%20obtained%20results%20provide%20evidence%20that%20at%20large%20internuclear%20distances%20the%20TPA%20response%20of%20lithium%20hydride%20may%20be%20significantly%20enhanced%20and%20this%20effect%20is%20much%20more%20pronounced%20upon%20embedding%20of%20the%20LiH%20molecule%20in%20an%20external%20confining%20potential.%20To%20understand%20the%20origin%20of%20the%20observed%20variation%20in%20the%20two-photon%20absorption%20response%20a%20two-level%20approximation%20is%20employed.%22%2C%22date%22%3A%222017%5C%2F03%5C%2F15%22%2C%22language%22%3A%22en%22%2C%22DOI%22%3A%2210.1039%5C%2FC6CP07368A%22%2C%22ISSN%22%3A%221463-9084%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fpubs.rsc.org%5C%2Fen%5C%2Fcontent%5C%2Farticlelanding%5C%2F2017%5C%2Fcp%5C%2Fc6cp07368a%22%2C%22collections%22%3A%5B%22E7AHIHDN%22%2C%22IIHTCBAM%22%2C%22BTUVD9QI%22%2C%22WBKISAVM%22%2C%229I9DGWD3%22%5D%2C%22dateModified%22%3A%222017-07-20T13%3A03%3A30Z%22%7D%7D%2C%7B%22key%22%3A%22N8GW6BGD%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Cho%5Cu0142uj%20and%20Bartkowiak%22%2C%22parsedDate%22%3A%222016%22%2C%22numChildren%22%3A1%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3ECho%5Cu0142uj%2C%20M.%3B%20Bartkowiak%2C%20W.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27http%3A%5C%2F%5C%2Fwww.sciencedirect.com%5C%2Fscience%5C%2Farticle%5C%2Fpii%5C%2FS0009261416307461%27%3EGround-state%20dipole%20moment%20of%20the%20spatially%20confined%20carbon%20monoxide%20and%20boron%20fluoride%20molecules%3C%5C%2Fa%3E.%20%3Ci%3EChem.%20Phys.%20Lett.%3C%5C%2Fi%3E%20%3Cb%3E2016%3C%5C%2Fb%3E%2C%20%3Ci%3E663%3C%5C%2Fi%3E%2C%2084%5Cu201389.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.cplett.2016.09.072.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22Ground-state%20dipole%20moment%20of%20the%20spatially%20confined%20carbon%20monoxide%20and%20boron%20fluoride%20molecules%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wojciech%22%2C%22lastName%22%3A%22Bartkowiak%22%7D%5D%2C%22abstractNote%22%3A%22In%20this%20contribution%20the%20influence%20of%20spatial%20confinement%20on%20the%20dipole%20moment%20of%20carbon%20monoxide%20and%20boron%20fluoride%20was%20investigated.%20The%20spatial%20confinement%20was%20modeled%20by%20applying%20the%20two-dimensional%20harmonic%20oscillator%20potential.%20The%20dipole%20moment%20calculations%20were%20performed%20for%20both%20molecules%20using%20their%20experimental%20geometries%20and%20also%20including%20the%20effect%20of%20geometry%20relaxation%20in%20the%20presence%20of%20confining%20potential.%20Our%20results%20demonstrate%20that%20the%20dipole%20moment%20is%20noticeably%20affected%20by%20the%20confinement.%20Moreover%2C%20it%20was%20found%20that%20the%20changes%20in%20the%20dipole%20moment%2C%20caused%20by%20the%20presence%20of%20harmonic%20oscillator%20potential%2C%20are%20substantially%20different%20for%20each%20of%20the%20studied%20molecules.%22%2C%22date%22%3A%22Pa%5Cu017adziernik%2016%2C%202016%22%2C%22language%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.cplett.2016.09.072%22%2C%22ISSN%22%3A%220009-2614%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fwww.sciencedirect.com%5C%2Fscience%5C%2Farticle%5C%2Fpii%5C%2FS0009261416307461%22%2C%22collections%22%3A%5B%22IIHTCBAM%22%2C%2254K5R56P%22%2C%22WBKISAVM%22%5D%2C%22dateModified%22%3A%222017-07-20T13%3A49%3A05Z%22%7D%7D%2C%7B%22key%22%3A%22FGJCN4J2%22%2C%22library%22%3A%7B%22id%22%3A2699861%7D%2C%22meta%22%3A%7B%22creatorSummary%22%3A%22Cho%5Cu0142uj%20et%20al.%22%2C%22parsedDate%22%3A%222015%22%2C%22numChildren%22%3A0%7D%2C%22bib%22%3A%22%3Cdiv%20class%3D%5C%22csl-bib-body%5C%22%20style%3D%5C%22line-height%3A%201.35%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-entry%5C%22%20style%3D%5C%22clear%3A%20left%3B%20%5C%22%3E%5Cn%20%3Cdiv%20class%3D%5C%22csl-left-margin%5C%22%20style%3D%5C%22float%3A%20left%3B%20padding-right%3A%200.5em%3B%20text-align%3A%20right%3B%20width%3A%202em%3B%5C%22%3E%281%29%20%3C%5C%2Fdiv%3E%3Cdiv%20class%3D%5C%22csl-right-inline%5C%22%20style%3D%5C%22margin%3A%200%20.4em%200%202.5em%3B%5C%22%3ECho%5Cu0142uj%2C%20M.%3B%20Koz%5Cu0142owska%2C%20J.%3B%20Roztoczy%5Cu0144ska%2C%20A.%3B%20Bartkowiak%2C%20W.%20%3Ca%20class%3D%27zp-ItemURL%27%20href%3D%27http%3A%5C%2F%5C%2Fwww.sciencedirect.com%5C%2Fscience%5C%2Farticle%5C%2Fpii%5C%2FS030101041500213X%27%3EOn%20the%20directional%20character%20of%20orbital%20compression%3A%20A%20model%20study%20of%20the%20electric%20properties%20of%20LiH%5Cu2013%28He%29n%20complexes%3C%5C%2Fa%3E.%20%3Ci%3EChem.%20Phys.%3C%5C%2Fi%3E%20%3Cb%3E2015%3C%5C%2Fb%3E%2C%20%3Ci%3E459%3C%5C%2Fi%3E%2C%2024%5Cu201330.%20https%3A%5C%2F%5C%2Fdoi.org%5C%2F10.1016%5C%2Fj.chemphys.2015.07.022.%3C%5C%2Fdiv%3E%5Cn%20%3C%5C%2Fdiv%3E%5Cn%3C%5C%2Fdiv%3E%22%2C%22data%22%3A%7B%22itemType%22%3A%22journalArticle%22%2C%22title%22%3A%22On%20the%20directional%20character%20of%20orbital%20compression%3A%20A%20model%20study%20of%20the%20electric%20properties%20of%20LiH%5Cu2013%28He%29n%20complexes%22%2C%22creators%22%3A%5B%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Marta%22%2C%22lastName%22%3A%22Cho%5Cu0142uj%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Justyna%22%2C%22lastName%22%3A%22Koz%5Cu0142owska%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Agnieszka%22%2C%22lastName%22%3A%22Roztoczy%5Cu0144ska%22%7D%2C%7B%22creatorType%22%3A%22author%22%2C%22firstName%22%3A%22Wojciech%22%2C%22lastName%22%3A%22Bartkowiak%22%7D%5D%2C%22abstractNote%22%3A%22In%20this%20study%20the%20influence%20of%20directional%20character%20of%20the%20orbital%20compression%20on%20the%20exchange-repulsion%20energy%20as%20well%20as%20linear%20and%20nonlinear%20electric%20properties%20of%20lithium%20hydride%20was%20analyzed.%20In%20order%20to%20elucidate%20the%20effect%20of%20orbital%20compression%20anisotropy%20on%20the%20properties%20in%20question%20the%20supermolecular%20approximation%20has%20been%20employed.%20Within%20this%20approach%20various%20number%20of%20helium%20atom%20probes%2C%20at%20different%20orientations%20and%20distances%20from%20the%20LiH%20molecule%2C%20have%20been%20used%20to%20represent%20the%20chemical%20confining%20environment.%20The%20results%20of%20highly%20accurate%20ab%20initio%20calculations%20indicate%20that%20the%20investigated%20quantities%20strongly%20depend%20on%20the%20topology%20of%20confining%20environment.%22%2C%22date%22%3A%22Wrzesie%5Cu0144%2028%2C%202015%22%2C%22language%22%3A%22%22%2C%22DOI%22%3A%2210.1016%5C%2Fj.chemphys.2015.07.022%22%2C%22ISSN%22%3A%220301-0104%22%2C%22url%22%3A%22http%3A%5C%2F%5C%2Fwww.sciencedirect.com%5C%2Fscience%5C%2Farticle%5C%2Fpii%5C%2FS030101041500213X%22%2C%22collections%22%3A%5B%22SNB469FX%22%2C%22IIHTCBAM%22%2C%22BTUVD9QI%22%2C%22CITXSV2X%22%2C%22WBKISAVM%22%5D%2C%22dateModified%22%3A%222015-10-15T02%3A20%3A00Z%22%7D%7D%5D%7D
(1)
Chołuj, M.; Kozłowska, J.; Bartkowiak, W. Benchmarking DFT methods on linear and nonlinear electric properties of spatially confined molecules. Int. J. Quantum Chem. 2018, 118 (17), e25666. https://doi.org/10.1002/qua.25666.
(1)
Justyniarski, A.; Zaręba, J. K.; Hańczyc, P.; Fita, P.; Chołuj, M.; Zaleśny, R.; Samoć, M. Utilizing formation of dye aggregates with aggregation-induced emission characteristics for enhancement of two-photon absorption. J. Mater. Chem. C 2018, 6 (16), 4384–4388. https://doi.org/10.1039/C7TC05509A.
(1)
Zaleśny, R.; Chołuj, M.; Kozłowska, J.; Bartkowiak, W.; Luis, J. M. Vibrational nonlinear optical properties of spatially confined weakly bound complexes. Phys. Chem. Chem. Phys. 2017, 19 (35), 24276–24283. https://doi.org/10.1039/C7CP04259K.
(1)
Chołuj, M.; Bartkowiak, W.; Naciążek, P.; Strasburger, K. On the calculations of the static electronic dipole (hyper)polarizability for the free and spatially confined H−. J. Chem. Phys. 2017, 146 (19), 194301. https://doi.org/10.1063/1.4983064.
(1)
Kozłowska, J.; Chołuj, M.; Zaleśny, R.; Bartkowiak, W. Two-photon absorption of the spatially confined LiH molecule. Phys. Chem. Chem. Phys. 2017, 19 (11), 7568–7575. https://doi.org/10.1039/C6CP07368A.
(1)
Chołuj, M.; Bartkowiak, W. Ground-state dipole moment of the spatially confined carbon monoxide and boron fluoride molecules. Chem. Phys. Lett. 2016, 663, 84–89. https://doi.org/10.1016/j.cplett.2016.09.072.
(1)
Chołuj, M.; Kozłowska, J.; Roztoczyńska, A.; Bartkowiak, W. On the directional character of orbital compression: A model study of the electric properties of LiH–(He)n complexes. Chem. Phys. 2015, 459, 24–30. https://doi.org/10.1016/j.chemphys.2015.07.022.
