Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and verti...
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
24 November 2015
|
| In: |
The journal of chemical physics
Year: 2015, Jahrgang: 143, Heft: 20 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4936357 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4936357
|
| Verfasserangaben: | Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 1566114705 | ||
| 003 | DE-627 | ||
| 005 | 20230426064419.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 171206s2015 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1063/1.4936357 |2 doi | |
| 035 | |a (DE-627)1566114705 | ||
| 035 | |a (DE-576)496114700 | ||
| 035 | |a (DE-599)BSZ496114700 | ||
| 035 | |a (OCoLC)1340983069 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a You, Zhi-Qiang |0 (DE-588)1147906025 |0 (DE-627)1007313781 |0 (DE-576)496114549 |4 aut | |
| 245 | 1 | 0 | |a Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models |c Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert |
| 264 | 1 | |c 24 November 2015 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Gesehen am 06.12.2017 | ||
| 520 | |a The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation. | ||
| 700 | 1 | |a Mewes, Jan-Michael |e VerfasserIn |0 (DE-588)1080490418 |0 (DE-627)844731609 |0 (DE-576)428547214 |4 aut | |
| 700 | 1 | |a Dreuw, Andreas |d 1972- |e VerfasserIn |0 (DE-588)1060214598 |0 (DE-627)799305626 |0 (DE-576)416304974 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of chemical physics |d Melville, NY : American Institute of Physics, 1933 |g 143(2015,20) Artikelnummer 204104, 14 Seiten |h Online-Ressource |w (DE-627)268760675 |w (DE-600)1473050-9 |w (DE-576)077610261 |x 1089-7690 |7 nnas |a Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models |
| 773 | 1 | 8 | |g volume:143 |g year:2015 |g number:20 |a Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models |
| 856 | 4 | 0 | |u http://dx.doi.org/10.1063/1.4936357 |x Verlag |x Resolving-System |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20171206 | ||
| 993 | |a Article | ||
| 994 | |a 2015 | ||
| 998 | |g 1060214598 |a Dreuw, Andreas |m 1060214598:Dreuw, Andreas |d 700000 |d 708000 |e 700000PD1060214598 |e 708000PD1060214598 |k 0/700000/ |k 1/700000/708000/ |p 3 | ||
| 998 | |g 1080490418 |a Mewes, Jan-Michael |m 1080490418:Mewes, Jan-Michael |d 700000 |d 708000 |e 700000PM1080490418 |e 708000PM1080490418 |k 0/700000/ |k 1/700000/708000/ |p 2 | ||
| 999 | |a KXP-PPN1566114705 |e 2989332456 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title_sort":"Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models","title":"Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models"}],"type":{"bibl":"article-journal","media":"Online-Ressource"},"id":{"doi":["10.1063/1.4936357"],"eki":["1566114705"]},"relHost":[{"disp":"Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation modelsThe journal of chemical physics","type":{"bibl":"periodical","media":"Online-Ressource"},"part":{"issue":"20","text":"143(2015,20) Artikelnummer 204104, 14 Seiten","volume":"143","year":"2015"},"language":["eng"],"pubHistory":["1.1933 -"],"note":["Gesehen am 16.06.2023"],"physDesc":[{"extent":"Online-Ressource"}],"id":{"zdb":["1473050-9"],"eki":["268760675"],"issn":["1089-7690"]},"title":[{"title_sort":"journal of chemical physics","subtitle":"bridges a gap between journals of physics and journals of chemistry","title":"The journal of chemical physics"}],"origin":[{"publisher":"American Institute of Physics","dateIssuedDisp":"1933-","dateIssuedKey":"1933","publisherPlace":"Melville, NY"}],"name":{"displayForm":["American Institute of Physics"]},"recId":"268760675"}],"origin":[{"dateIssuedKey":"2015","dateIssuedDisp":"24 November 2015"}],"name":{"displayForm":["Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert"]},"language":["eng"],"person":[{"family":"You","role":"aut","display":"You, Zhi-Qiang","given":"Zhi-Qiang"},{"role":"aut","family":"Mewes","display":"Mewes, Jan-Michael","given":"Jan-Michael"},{"role":"aut","family":"Dreuw","display":"Dreuw, Andreas","given":"Andreas"}],"recId":"1566114705","note":["Gesehen am 06.12.2017"]} | ||
| SRT | |a YOUZHIQIANCOMPARISON2420 | ||