000612577 001__ 612577
000612577 005__ 20250723172303.0
000612577 0247_ $$2doi$$a10.1039/D4CP01521E
000612577 0247_ $$2ISSN$$a1463-9076
000612577 0247_ $$2ISSN$$a1463-9084
000612577 0247_ $$2datacite_doi$$a10.3204/PUBDB-2024-05395
000612577 0247_ $$2pmid$$a38963770
000612577 0247_ $$2WOS$$aWOS:001261898700001
000612577 0247_ $$2openalex$$aopenalex:W4400128646
000612577 037__ $$aPUBDB-2024-05395
000612577 041__ $$aEnglish
000612577 082__ $$a540
000612577 1001_ $$0P:(DE-HGF)0$$aTomaník, Lukáš$$b0
000612577 245__ $$aLiquid-jet photoemission spectroscopy as a structural tool: site-specific acid–base chemistry of vitamin C
000612577 260__ $$aCambridge$$bRSC Publ.$$c2024
000612577 3367_ $$2DRIVER$$aarticle
000612577 3367_ $$2DataCite$$aOutput Types/Journal article
000612577 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1725964785_1902334
000612577 3367_ $$2BibTeX$$aARTICLE
000612577 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000612577 3367_ $$00$$2EndNote$$aJournal Article
000612577 500__ $$aOpen Access
000612577 520__ $$aLiquid-jet photoemission spectroscopy (LJ-PES) directly probes the electronic structure of solutes and solvents. It also emerges as a novel tool to explore chemical structure in aqueous solutions, yet the scope of the approach has to be examined. Here, we present a pH-dependent liquid-jet photoelectron spectroscopic investigation of ascorbic acid (vitamin C). We combine core-level photoelectron spectroscopy and ab initio calculations, allowing us to site-specifically explore the acid–base chemistry of the biomolecule. For the first time, we demonstrate the capability of the method to simultaneously assign two deprotonation sites within the molecule. We show that a large change in chemical shift appears even for atoms distant several bonds from the chemically modified group. Furthermore, we present a highly efficient and accurate computational protocol based on a single structure using the maximum-overlap method for modeling core-level photoelectron spectra in aqueous environments. This work poses a broader question: to what extent can LJ-PES complement established structural techniques such as nuclear magnetic resonance? Answering this question is highly relevant in view of the large number of incorrect molecular structures published.
000612577 536__ $$0G:(DE-HGF)POF4-6G3$$a6G3 - PETRA III (DESY) (POF4-6G3)$$cPOF4-6G3$$fPOF IV$$x0
000612577 536__ $$0G:(EU-Grant)883759$$aAQUACHIRAL - Chiral aqueous-phase chemistry (883759)$$c883759$$fERC-2019-ADG$$x1
000612577 536__ $$0G:(GEPRIS)509471550$$aDFG project 509471550 - Dynamik photoionisations-induzierter Prozesse in laser-präparierten Molekülen in der Gasphase und der wässrigen Phase (509471550)$$c509471550$$x2
000612577 542__ $$2Crossref$$i2024-06-28$$uhttp://creativecommons.org/licenses/by/3.0/
000612577 588__ $$aDataset connected to CrossRef, Journals: bib-pubdb1.desy.de
000612577 693__ $$0EXP:(DE-H253)P-P04-20150101$$1EXP:(DE-H253)PETRAIII-20150101$$6EXP:(DE-H253)P-P04-20150101$$aPETRA III$$fPETRA Beamline P04$$x0
000612577 7001_ $$0P:(DE-HGF)0$$aPugini, Michele$$b1
000612577 7001_ $$0P:(DE-H253)PIP1090186$$aMudryk, Karen$$b2
000612577 7001_ $$0P:(DE-H253)PIP1086906$$aThuermer, Stephan$$b3
000612577 7001_ $$0P:(DE-H253)PIP1096040$$aStemer, Dominik$$b4
000612577 7001_ $$0P:(DE-H253)PIP1103840$$aCredidio, Bruno$$b5
000612577 7001_ $$0P:(DE-H253)PIP1017364$$aTrinter, Florian$$b6
000612577 7001_ $$0P:(DE-H253)PIP1023483$$aWinter, Bernd$$b7$$eCorresponding author
000612577 7001_ $$0P:(DE-H253)PIP1102083$$aSlavicek, Petr$$b8$$eCorresponding author
000612577 77318 $$2Crossref$$3journal-article$$a10.1039/d4cp01521e$$bRoyal Society of Chemistry (RSC)$$d2024-01-01$$n29$$p19673-19684$$tPhysical Chemistry Chemical Physics$$v26$$x1463-9076$$y2024
000612577 773__ $$0PERI:(DE-600)1476244-4$$a10.1039/D4CP01521E$$gVol. 26, no. 29, p. 19673 - 19684$$n29$$p19673-19684$$tPhysical chemistry, chemical physics$$v26$$x1463-9076$$y2024
000612577 8564_ $$uhttps://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp01521e
000612577 8564_ $$uhttps://bib-pubdb1.desy.de/record/612577/files/Tomanik_PCCP_2024.pdf$$yOpenAccess
000612577 8564_ $$uhttps://bib-pubdb1.desy.de/record/612577/files/Tomanik_PCCP_2024.pdf?subformat=pdfa$$xpdfa$$yOpenAccess
000612577 909CO $$ooai:bib-pubdb1.desy.de:612577$$pdnbdelivery$$pec_fundedresources$$pVDB$$pdriver$$popen_access$$popenaire
000612577 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1090186$$aExternal Institute$$b2$$kExtern
000612577 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1086906$$aExternal Institute$$b3$$kExtern
000612577 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1096040$$aExternal Institute$$b4$$kExtern
000612577 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1103840$$aExternal Institute$$b5$$kExtern
000612577 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1023483$$aExternal Institute$$b7$$kExtern
000612577 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1102083$$aExternal Institute$$b8$$kExtern
000612577 9101_ $$0I:(DE-588)1043621512$$6P:(DE-H253)PIP1102083$$aEuropean XFEL$$b8$$kXFEL.EU
000612577 9131_ $$0G:(DE-HGF)POF4-6G3$$1G:(DE-HGF)POF4-6G0$$2G:(DE-HGF)POF4-600$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$aDE-HGF$$bForschungsbereich Materie$$lGroßgeräte: Materie$$vPETRA III (DESY)$$x0
000612577 9141_ $$y2024
000612577 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2023-10-21
000612577 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
000612577 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2023-10-21
000612577 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000612577 915__ $$0StatID:(DE-HGF)0430$$2StatID$$aNational-Konsortium$$d2024-12-09$$wger
000612577 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2024-12-09
000612577 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2024-12-09
000612577 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2024-12-09
000612577 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2024-12-09
000612577 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2024-12-09
000612577 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bPHYS CHEM CHEM PHYS : 2022$$d2024-12-09
000612577 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2024-12-09
000612577 9201_ $$0I:(DE-H253)HAS-User-20120731$$kDOOR ; HAS-User$$lDOOR-User$$x0
000612577 9201_ $$0I:(DE-H253)FS-PETRA-S-20210408$$kFS-PETRA-S$$lPETRA-S$$x1
000612577 980__ $$ajournal
000612577 980__ $$aVDB
000612577 980__ $$aUNRESTRICTED
000612577 980__ $$aI:(DE-H253)HAS-User-20120731
000612577 980__ $$aI:(DE-H253)FS-PETRA-S-20210408
000612577 9801_ $$aFullTexts
000612577 999C5 $$1Faubel$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.474034$$p9013 -$$tJ. Chem. Phys.$$v106$$y1997
000612577 999C5 $$1Winter$$2Crossref$$9-- missing cx lookup --$$a10.1021/cr040381p$$p1176 -$$tChem. Rev.$$v106$$y2006
000612577 999C5 $$1Winter$$2Crossref$$9-- missing cx lookup --$$a10.1016/j.nima.2008.12.108$$p139 -$$tNucl. Instrum. Methods Phys. Res., Sect. A$$v601$$y2009
000612577 999C5 $$1Seidel$$2Crossref$$9-- missing cx lookup --$$a10.1146/annurev-physchem-040513-103715$$p283 -$$tAnnu. Rev. Phys. Chem.$$v67$$y2016
000612577 999C5 $$1Siegbahn$$2Crossref$$tESCA. Atomic, Molecular and Solid State Structure Studied by Means of Electron Spectroscopy$$uK.Siegbahn , ESCA. Atomic, Molecular and Solid State Structure Studied by Means of Electron Spectroscopy , Almqvist & Wiksells Uppsala , Uppsala , 1967$$y1967
000612577 999C5 $$1Signorell$$2Crossref$$9-- missing cx lookup --$$a10.1039/D2CP00164K$$p13438 -$$tPhys. Chem. Chem. Phys.$$v24$$y2022
000612577 999C5 $$1Dupuy$$2Crossref$$9-- missing cx lookup --$$a10.1063/5.0036178$$p060901 -$$tJ. Chem. Phys.$$v154$$y2021
000612577 999C5 $$1Perrine$$2Crossref$$9-- missing cx lookup --$$a10.1073/pnas.1707540114$$p13363 -$$tProc. Natl. Acad. Sci. U. S. A.$$v114$$y2017
000612577 999C5 $$1Ghosal$$2Crossref$$9-- missing cx lookup --$$a10.1126/science.1106525$$p563 -$$tScience$$v307$$y2005
000612577 999C5 $$1Wu$$2Crossref$$9-- missing cx lookup --$$a10.1039/C5CP04058B$$p30229 -$$tPhys. Chem. Chem. Phys.$$v17$$y2015
000612577 999C5 $$1Malmgren$$2Crossref$$9-- missing cx lookup --$$a10.1016/j.electacta.2013.03.010$$p23 -$$tElectrochim. Acta$$v97$$y2013
000612577 999C5 $$1Reuss$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.accounts.2c00525$$p203 -$$tAcc. Chem. Res.$$v56$$y2023
000612577 999C5 $$1Thürmer$$2Crossref$$9-- missing cx lookup --$$a10.1039/D1SC01908B$$p10558 -$$tChem. Sci.$$v12$$y2021
000612577 999C5 $$1Winter$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.2770457$$p094501 -$$tJ. Chem. Phys.$$v127$$y2007
000612577 999C5 $$1Winter$$2Crossref$$9-- missing cx lookup --$$a10.1021/ja8009742$$p7130 -$$tJ. Am. Chem. Soc.$$v130$$y2008
000612577 999C5 $$1Hollas$$2Crossref$$9-- missing cx lookup --$$a10.1038/s41598-017-00756-x$$p756 -$$tSci. Rep.$$v7$$y2017
000612577 999C5 $$1Li$$2Crossref$$9-- missing cx lookup --$$a10.1038/s41467-020-16480-6$$p2748 -$$tNat. Commun.$$v11$$y2020
000612577 999C5 $$1Barreau$$2Crossref$$9-- missing cx lookup --$$a10.1038/s41598-020-62461-6$$p5773 -$$tSci. Rep.$$v10$$y2020
000612577 999C5 $$1Nishitani$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4979857$$p044014 -$$tStruct. Dyn.$$v4$$y2017
000612577 999C5 $$1Yin$$2Crossref$$9-- missing cx lookup --$$a10.1038/s41586-023-06182-6$$p749 -$$tNature$$v619$$y2023
000612577 999C5 $$1Ernst$$2Crossref$$9-- missing cx lookup --$$a10.1093/oso/9780198556473.001.0001$$uR. R.Ernst , G.Bodenhausen and A.Wokaun , Principles of Nuclear Magnetic Resonance in One and Two Dimensions , Oxford University Press , 1990$$y1990
000612577 999C5 $$1Yoo$$2Crossref$$9-- missing cx lookup --$$a10.1007/s12272-015-0649-9$$p143 -$$tArch. Pharm. Res.$$v39$$y2016
000612577 999C5 $$1Shen$$2Crossref$$9-- missing cx lookup --$$a10.1039/D2NP00023G$$p1803 -$$tNat. Prod. Rep.$$v39$$y2022
000612577 999C5 $$1Nicolaou$$2Crossref$$9-- missing cx lookup --$$a10.1002/anie.200460864$$p1012 -$$tAngew. Chem., Int. Ed.$$v44$$y2005
000612577 999C5 $$1Suyama$$2Crossref$$9-- missing cx lookup --$$a10.1016/j.bmc.2011.06.011$$p6675 -$$tBioorg. Med. Chem.$$v19$$y2011
000612577 999C5 $$1Aziz$$2Crossref$$9-- missing cx lookup --$$a10.1038/nature07252$$p89 -$$tNature$$v455$$y2008
000612577 999C5 $$1Ottosson$$2Crossref$$9-- missing cx lookup --$$a10.1021/ja110321q$$p3120 -$$tJ. Am. Chem. Soc.$$v133$$y2011
000612577 999C5 $$1He$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jpclett.3c01763$$p10499 -$$tJ. Phys. Chem. Lett.$$v14$$y2023
000612577 999C5 $$1Mudryk$$2Crossref$$9-- missing cx lookup --$$a10.1021/jacs.4c03174$$p16062 -$$tJ. Am. Chem. Soc.$$v146$$y2024
000612577 999C5 $$1Thürmer$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp111674s$$p6239 -$$tJ. Phys. Chem. A$$v115$$y2011
000612577 999C5 $$1Malerz$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jpca.1c04695$$p6881 -$$tJ. Phys. Chem. A$$v125$$y2021
000612577 999C5 $$1Szent-Györgyi$$2Crossref$$tNobel Lecture$$uA.Szent-Györgyi , Nobel Lecture , Nobel Foundation , 1937 , https://www.nobelprize.org$$y1937
000612577 999C5 $$2Crossref$$uInstitute of Medicine, Dietary Reference Intakes for Vitamin C, Vitamin E, Selenium, and Carotenoids, The National Academies Press, Washington, DC, 2000
000612577 999C5 $$1Davies$$2Crossref$$tVitamin C: Its Chemistry and Biochemistry$$uM.Davies , D.Partridge and J.Austin , Vitamin C: Its Chemistry and Biochemistry , Royal Society of Chemistry , 2007$$y2007
000612577 999C5 $$1Ems$$2Crossref$$tBiochemistry, Iron Absorption$$uT.Ems , K.St Lucia and M. R.Huecker , Biochemistry, Iron Absorption , StatPearls Publishing , Treasure Island (FL) , 2022$$y2022
000612577 999C5 $$1Martıénez-Navarrete$$2Crossref$$9-- missing cx lookup --$$a10.1016/S0963-9969(01)00189-2$$p225 -$$tFood Res. Int.$$v35$$y2002
000612577 999C5 $$1Hirst$$2Crossref$$tThe Structure and Synthesis of Vitamin C (Ascorbic Acid) and its Analogues$$uE. L.Hirst , in The Structure and Synthesis of Vitamin C (Ascorbic Acid) and its Analogues , ed. L. Zechmeister , Y. Asahina , C. Dhéré , K. Freudenberg , C. R. Harington , E. L. Hirst , F. Kuffner , H. Rudy , E. Spath , G. Tóth and G. Zemplén , Springer , Vienna, Vienna , 1939 , pp. 132–159$$y1939
000612577 999C5 $$1Berger$$2Crossref$$9-- missing cx lookup --$$a10.1016/0040-4020(77)80166-X$$p1587 -$$tTetrahedron$$v33$$y1977
000612577 999C5 $$1Birch$$2Crossref$$oBirch 1933$$y1933
000612577 999C5 $$1Viefhaus$$2Crossref$$9-- missing cx lookup --$$a10.1016/j.nima.2012.10.110$$p151 -$$tNucl. Instrum. Methods Phys. Res., Sect. A$$v710$$y2013
000612577 999C5 $$1Malerz$$2Crossref$$9-- missing cx lookup --$$a10.1063/5.0072346$$p015101 -$$tRev. Sci. Instrum.$$v93$$y2022
000612577 999C5 $$1Nguyen-Truong$$2Crossref$$oNguyen-Truong 2018$$y2018
000612577 999C5 $$1Sodhi$$2Crossref$$9-- missing cx lookup --$$a10.1016/0368-2048(84)80050-X$$p363 -$$tJ. Electron Spectrosc. Relat. Phenom.$$v34$$y1984
000612577 999C5 $$1Pluhařová$$2Crossref$$9-- missing cx lookup --$$a10.1021/ar500366z$$p1209 -$$tAcc. Chem. Res.$$v48$$y2015
000612577 999C5 $$1Runge$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.52.997$$p997 -$$tPhys. Rev. Lett.$$v52$$y1984
000612577 999C5 $$1Muchová$$2Crossref$$oMuchová 2018$$y2018
000612577 999C5 $$1Salzner$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.3269030$$p231101 -$$tJ. Chem. Phys.$$v131$$y2009
000612577 999C5 $$1Krylov$$2Crossref$$9-- missing cx lookup --$$a10.1146/annurev.physchem.59.032607.093602$$p433 -$$tAnnu. Rev. Phys. Chem.$$v59$$y2008
000612577 999C5 $$1Feng$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.5100022$$p014110 -$$tJ. Chem. Phys.$$v151$$y2019
000612577 999C5 $$1Ghosh$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp301925k$$p7269 -$$tJ. Phys. Chem. B$$v116$$y2012
000612577 999C5 $$1Aryasetiawan$$2Crossref$$9-- missing cx lookup --$$a10.1088/0034-4885/61/3/002$$p237 -$$tRep. Prog. Phys.$$v61$$y1998
000612577 999C5 $$1Govoni$$2Crossref$$9-- missing cx lookup --$$a10.1021/ct500958p$$p2680 -$$tJ. Chem. Theory Comput.$$v11$$y2015
000612577 999C5 $$1Vidal$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jctc.9b00039$$p3117 -$$tJ. Chem. Theory Comput.$$v15$$y2019
000612577 999C5 $$1Vidal$$2Crossref$$9-- missing cx lookup --$$a10.1039/C9CP03695D$$p2693 -$$tPhys. Chem. Chem. Phys.$$v22$$y2020
000612577 999C5 $$1Gilbert$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp801738f$$p13164 -$$tJ. Phys. Chem. A$$v112$$y2008
000612577 999C5 $$1Herbert$$2Crossref$$oHerbert 2021$$y2021
000612577 999C5 $$1Cammi$$2Crossref$$9-- missing cx lookup --$$a10.1002/qua.560560850$$p465 -$$tInt. J. Quantum Chem.$$v56$$y1995
000612577 999C5 $$1Jagoda-Cwiklik$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp711476g$$p3499 -$$tJ. Phys. Chem. A$$v112$$y2008
000612577 999C5 $$1Pliego$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp004192w$$p7241 -$$tJ. Phys. Chem. A$$v105$$y2001
000612577 999C5 $$1Bryantsev$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp802665d$$p9709 -$$tJ. Phys. Chem. B$$v112$$y2008
000612577 999C5 $$1Tomaník$$2Crossref$$9-- missing cx lookup --$$a10.1039/D0CP02768E$$p22357 -$$tPhys. Chem. Chem. Phys.$$v22$$y2020
000612577 999C5 $$1Pluhařová$$2Crossref$$9-- missing cx lookup --$$a10.1021/jp306348b$$p13254 -$$tJ. Phys. Chem. B$$v116$$y2012
000612577 999C5 $$1Gordon$$2Crossref$$9-- missing cx lookup --$$a10.1021/cr200093j$$p632 -$$tChem. Rev.$$v112$$y2012
000612577 999C5 $$1Herbert$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.5126216$$p170901 -$$tJ. Chem. Phys.$$v151$$y2019
000612577 999C5 $$1Yanai$$2Crossref$$9-- missing cx lookup --$$a10.1016/j.cplett.2004.06.011$$p51 -$$tChem. Phys. Lett.$$v393$$y2004
000612577 999C5 $$1Mennucci$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.473558$$p5151 -$$tJ. Chem. Phys.$$v106$$y1997
000612577 999C5 $$1Cancès$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.474659$$p3032 -$$tJ. Chem. Phys.$$v107$$y1997
000612577 999C5 $$1Rappe$$2Crossref$$9-- missing cx lookup --$$a10.1021/ja00051a040$$p10024 -$$tJ. Am. Chem. Soc.$$v114$$y1992
000612577 999C5 $$1Barca$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jctc.7b00994$$p1501 -$$tJ. Chem. Theory Comput.$$v14$$y2018
000612577 999C5 $$1Dunning$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.456153$$p1007 -$$tJ. Chem. Phys.$$v90$$y1989
000612577 999C5 $$1Kendall$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.462569$$p6796 -$$tJ. Chem. Phys.$$v96$$y1992
000612577 999C5 $$1Woon$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.470645$$p4572 -$$tJ. Chem. Phys.$$v103$$y1995
000612577 999C5 $$1Epifanovsky$$2Crossref$$9-- missing cx lookup --$$a10.1063/5.0055522$$p084801 -$$tJ. Chem. Phys.$$v155$$y2021
000612577 999C5 $$1Crespo-Otero$$2Crossref$$9-- missing cx lookup --$$a10.1007/s00214-012-1237-4$$p1237 -$$tTheor. Chem. Acc.$$v131$$y2012
000612577 999C5 $$1Sršeň$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jctc.0c00579$$p6428 -$$tJ. Chem. Theory Comput.$$v16$$y2020
000612577 999C5 $$1Prlj$$2Crossref$$9-- missing cx lookup --$$a10.1021/acsearthspacechem.1c00355$$p207 -$$tACS Earth Space Chem.$$v6$$y2022
000612577 999C5 $$1Dierking$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4986520$$p244303 -$$tJ. Chem. Phys.$$v146$$y2017
000612577 999C5 $$1Sršeň$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.jctc.1c00749$$p6395 -$$tJ. Chem. Theory Comput.$$v17$$y2021
000612577 999C5 $$1Grimme$$2Crossref$$9-- missing cx lookup --$$a10.1002/jcc.20495$$p1787 -$$tJ. Comput. Chem.$$v27$$y2006
000612577 999C5 $$1Jorgensen$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.445869$$p926 -$$tJ. Chem. Phys.$$v79$$y1983
000612577 999C5 $$1Nosé$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.447334$$p511 -$$tJ. Chem. Phys.$$v81$$y1984
000612577 999C5 $$1Hoover$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevA.31.1695$$p1695 -$$tPhys. Rev. A: At., Mol., Opt. Phys.$$v31$$y1985
000612577 999C5 $$1Rubešová$$2Crossref$$9-- missing cx lookup --$$a10.1002/jcc.24696$$p427 -$$tJ. Comput. Chem.$$v38$$y2017
000612577 999C5 $$1Martínez$$2Crossref$$9-- missing cx lookup --$$a10.1002/jcc.21224$$p2157 -$$tJ. Comput. Chem.$$v30$$y2009
000612577 999C5 $$1Ufimtsev$$2Crossref$$9-- missing cx lookup --$$a10.1021/ct9003004$$p2619 -$$tJ. Chem. Theory Comput.$$v5$$y2009
000612577 999C5 $$1Titov$$2Crossref$$9-- missing cx lookup --$$a10.1021/ct300321a$$p213 -$$tJ. Chem. Theory Comput.$$v9$$y2013
000612577 999C5 $$1Jahnke$$2Crossref$$9-- missing cx lookup --$$a10.1021/acs.chemrev.0c00106$$p11295 -$$tChem. Rev.$$v120$$y2020
000612577 999C5 $$1Sadybekov$$2Crossref$$9-- missing cx lookup --$$a10.1063/1.4990564$$p014107 -$$tJ. Chem. Phys.$$v147$$y2017
000612577 999C5 $$1Bondi$$2Crossref$$9-- missing cx lookup --$$a10.1021/j100785a001$$p441 -$$tJ. Phys. Chem.$$v68$$y1964
000612577 999C5 $$1Thürmer$$2Crossref$$9-- missing cx lookup --$$a10.1103/PhysRevLett.111.173005$$p173005 -$$tPhys. Rev. Lett.$$v111$$y2013
000612577 999C5 $$1Pohl$$2Crossref$$9-- missing cx lookup --$$a10.1039/C8SC03381A$$p848 -$$tChem. Sci.$$v10$$y2019
000612577 999C5 $$1Pauling$$2Crossref$$9-- missing cx lookup --$$a10.1126/science.160.3825.265$$p265 -$$tScience$$v160$$y1968
000612577 999C5 $$1Pauling$$2Crossref$$tHow to Live Longer and Feel Better$$uL.Pauling , How to Live Longer and Feel Better , Avon , 1987$$y1987
000612577 999C5 $$1Pauling$$2Crossref$$tNobel Lecture$$uL.Pauling , Nobel Lecture , Nobel Foundation , 1954 , https://www.nobelprize.org$$y1954
000612577 999C5 $$1Pauling$$2Crossref$$tThe Nature of the Chemical Bond$$uL.Pauling , The Nature of the Chemical Bond , Cornell University Press , Ithaca, NY , 1960$$y1960