Suhm, Martin A.

[["dc.bibliographiccitation.firstpage","2636"],["dc.bibliographiccitation.issue","11"],["dc.bibliographiccitation.journal","The Journal of Physical Chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory"],["dc.bibliographiccitation.lastpage","2643"],["dc.bibliographiccitation.volume","119"],["dc.contributor.author","Zischang, Julia"],["dc.contributor.author","Skyortsov, Dmitry"],["dc.contributor.author","Choi, Myong Yong"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Vilesov, Audrey F."],["dc.date.accessioned","2018-11-07T09:59:30Z"],["dc.date.available","2018-11-07T09:59:30Z"],["dc.date.issued","2015"],["dc.description.abstract","Mixed (HCl)(N)(H2O)(M) clusters have been assembled in He droplets from the constituting molecules. Spectra of the clusters were obtained in the range of hydrogen-bonded OH vibrations (3100-3700 cm(-1)) by infrared laser depletion spectroscopy. The observed bands were assigned to cyclic hydrogen-bonded aggregates containing up to two HCl and three H2O molecules. The obtained frequencies are in good agreement with the results of harmonic quantum chemical calculations upon appropriate uniform shifts mimicking anharmonic corrections. Although larger clusters containing up to six water molecules were also produced in the droplets, their spectra were found to contribute to the unresolved signal in the range 3250-3550 cm(-1). The fact that no narrow bands could be unambiguously assigned to the mixed clusters containing more than three water molecules may indicate that such clusters exist in many isomeric forms that lead to overlapped and unresolved bands giving rise to broad structureless features. Another possible explanation includes the formation of elusive zwitterionic clusters, whose bands may have considerable breadth due to electrostatic coupling of different vibrational modes and concomitant intramolecular vibrational relaxation."],["dc.description.sponsorship","NSF [CHE-1362535]"],["dc.identifier.doi","10.1021/jp509683g"],["dc.identifier.isi","000351557300049"],["dc.identifier.pmid","25383705"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/37604"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Chemical Soc"],["dc.relation.issn","1089-5639"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Helium Nanodroplet Study of the Hydrogen-Bonded OH Vibrations in HCl-H2O Clusters"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.contributor.author","Fischer, Taija Lena"],["dc.contributor.author","Bödecker, Margarethe"],["dc.contributor.author","Zehnacker-Rentien, Anne"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.creator.author","Taija Lena Fischer"],["dc.creator.author","Margarethe Bödecker"],["dc.creator.author","Anne Zehnacker-Rentien"],["dc.creator.author","Ricardo A. Mata"],["dc.creator.author","Martin A. Suhm"],["dc.date.accessioned","2022-05-19T13:24:30Z"],["dc.date.available","2022-05-19T13:24:30Z"],["dc.date.issued","2021"],["dc.description.abstract","The procedure leading to the first HyDRA blind challenge for the prediction of water donor stretching vibrations in monohydrates of organic molecules is described. A training set of 10 monohydrates with experimentally known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature. The rules for data submissions from computational chemistry groups are outlined and the planned publication procedure after the end of the blind challenge is discussed."],["dc.format.extent","28"],["dc.identifier.doi","10.26434/chemrxiv-2021-w8v42"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/108123"],["dc.language.iso","en"],["dc.rights","CC BY 4.0"],["dc.title","Setting up the HyDRA blind challenge for the microhydration of organic molecules"],["dc.type","preprint"],["dc.type.internalPublication","yes"],["dc.type.version","submitted_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","11011"],["dc.bibliographiccitation.issue","37"],["dc.bibliographiccitation.journal","Angewandte Chemie. International Edition"],["dc.bibliographiccitation.lastpage","11018"],["dc.bibliographiccitation.volume","56"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2020-05-12T10:18:40Z"],["dc.date.available","2020-05-12T10:18:40Z"],["dc.date.issued","2017"],["dc.description.abstract","Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are proposed."],["dc.identifier.doi","10.1002/anie.201611308"],["dc.identifier.pmid","28452424"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/65171"],["dc.language.iso","en"],["dc.relation.eissn","1521-3773"],["dc.relation.issn","1433-7851"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY-NC 4.0"],["dc.title","Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","101105"],["dc.bibliographiccitation.issue","10"],["dc.bibliographiccitation.journal","The Journal of Chemical Physics"],["dc.bibliographiccitation.volume","141"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Mata, Ricardo A."],["dc.date.accessioned","2018-11-07T09:35:17Z"],["dc.date.available","2018-11-07T09:35:17Z"],["dc.date.issued","2014"],["dc.description.abstract","The discrepancy between experimental and harmonically predicted shifts of the OH stretching fundamental of methanol upon hydrogen bonding to a second methanol unit is too large to be blamed mostly on diagonal and off-diagonal anharmonicity corrections. It is shown that a decisive contribution comes from post-MP2 electron correlation effects, which appear not to be captured by any of the popular density functionals. We also identify that the major deficiency is in the description of the donor OH bond. Together with estimates for the electronic and harmonically zero-point corrected dimer binding energies, this work provides essential constraints for a quantitative description of this simple hydrogen bond. The spectroscopic dissociation energy is predicted to be larger than 18 kJ/mol and the harmonic OH-stretching fundamental shifts by about -121 cm(-1) upon dimerization, somewhat more than in the anharmonic experiment (-111 cm(-1)). (C) 2014 AIP Publishing LLC."],["dc.description.sponsorship","German Research Foundation [Su 121/4-1]"],["dc.identifier.doi","10.1063/1.4895728"],["dc.identifier.isi","000342209400005"],["dc.identifier.pmid","25217897"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/32351"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Amer Inst Physics"],["dc.relation.issn","1089-7690"],["dc.relation.issn","0021-9606"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.title","Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","9899"],["dc.bibliographiccitation.issue","15"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","9909"],["dc.bibliographiccitation.volume","17"],["dc.contributor.author","Heger, Matthias"],["dc.contributor.author","Otto, Katharina E."],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-11-22T14:31:30Z"],["dc.date.available","2021-11-22T14:31:30Z"],["dc.date.issued","2015-04-21"],["dc.description.abstract","The intramolecular OH···F hydrogen bond in 3,3,3-trifluoropropanol (TFP) exerts a subtle stabilizing effect that, when compared to the non-fluorinated analog, reorders the five distinguishable conformers and widens the gap between the two most stable structures. Here, we combine findings from Raman spectroscopy in supersonic expansions and high-level quantum-chemical calculations to bracket the energy difference between the two most stable TFP structures at 1.7(5) kJ mol(-1). The torsional potential energy surface suggests consecutive backbone and OH torsional motions for the conformer interconversion, which are discussed in the framework of supersonic jet cooling as a function of nozzle temperature. The picture of a bistable cold molecule with trans or gauche backbone emerges, in which the OH group controls the energy difference and modulates the high barrier separating the heavy atom frames."],["dc.description.sponsorship","German Research Foundation [DFG SU 121/2-2]"],["dc.identifier.doi","10.1039/c4cp05868b"],["dc.identifier.isi","000352270700034"],["dc.identifier.pmid","25776939"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/11809"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/93382"],["dc.language","eng"],["dc.language.iso","en"],["dc.notes.intern","Migrated from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9084"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY 3.0"],["dc.rights.access","openAccess"],["dc.rights.uri","https://creativecommons.org/licenses/by/3.0"],["dc.subject","trifluoropropanol; heavy atom frames;"],["dc.title","Bracketing subtle conformational energy differences between self-solvated and stretched trifluoropropanol."],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","11442"],["dc.bibliographiccitation.issue","19"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","11454"],["dc.bibliographiccitation.volume","24"],["dc.contributor.author","Fischer, Taija L."],["dc.contributor.author","Bödecker, Margarethe"],["dc.contributor.author","Zehnacker-Rentien, Anne"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2022-06-01T09:39:12Z"],["dc.date.available","2022-06-01T09:39:12Z"],["dc.date.issued","2022"],["dc.description.abstract","The first theory blind challenge addressing the effect of microsolvation on water vibrations is launched."],["dc.description.abstract","The procedure leading to the first HyDRA blind challenge for the prediction of water donor stretching vibrations in monohydrates of organic molecules is described. A training set of 10 monohydrates with experimentally known and published water donor vibrations is presented and a test set of 10 monohydrates with unknown or unpublished water donor vibrational wavenumbers is described together with relevant background literature. The rules for data submissions from computational chemistry groups are outlined and the planned publication procedure after the end of the blind challenge is discussed."],["dc.description.sponsorship"," Deutsche Forschungsgemeinschaft"],["dc.identifier.doi","10.1039/D2CP01119K"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/108412"],["dc.language.iso","en"],["dc.notes.intern","DOI-Import GROB-572"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.rights.uri","http://creativecommons.org/licenses/by/3.0/"],["dc.title","Setting up the HyDRA blind challenge for the microhydration of organic molecules"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","11155"],["dc.bibliographiccitation.issue","37"],["dc.bibliographiccitation.journal","Angewandte Chemie"],["dc.bibliographiccitation.lastpage","11163"],["dc.bibliographiccitation.volume","129"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2020-05-12T12:34:13Z"],["dc.date.available","2020-05-12T12:34:13Z"],["dc.date.issued","2017"],["dc.identifier.doi","10.1002/ange.201611308"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/65232"],["dc.language.iso","en"],["dc.relation.issn","0044-8249"],["dc.title","Quantenchemische Methoden im Leistungsvergleich: Stimmt die Richtung noch?"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","5989"],["dc.bibliographiccitation.issue","11"],["dc.bibliographiccitation.journal","Physical Chemistry, Chemical Physics"],["dc.bibliographiccitation.lastpage","5998"],["dc.bibliographiccitation.volume","21"],["dc.contributor.author","Forsting, Thomas"],["dc.contributor.author","Zischang, Julia"],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Eckhoff, Marco"],["dc.contributor.author","Schröder, Benjamin"],["dc.contributor.author","Mata, Ricardo A."],["dc.date.accessioned","2020-12-10T18:11:26Z"],["dc.date.available","2020-12-10T18:11:26Z"],["dc.date.issued","2019"],["dc.description.abstract","In this work, a careful analysis of anharmonic couplings in NH and some CH stretch modes of imidazole is carried out. This includes IR and Raman spectra of the isolated molecule and aggregates up to the trimer, together with two different theoretical approaches to the calculation of anharmonic shifts and absolute band positions. The imidazole dimer is vibrationally characterized for the first time in vacuum isolation under supersonic jet conditions, showing substantial shifts from previous helium droplet experiments and evidence for Fermi resonance for the hydrogen-bonded NH stretch. The most stable imidazole trimer structure is unambiguously shown to be cyclic with three non-equivalent, highly strained hydrogen bonds. This contrasts the helium droplet observation of a chain trimer involving two unstrained hydrogen bonds. These experimental conclusions are strongly corroborated by theory, including vibrational perturbation theory and anharmonic normal mode analysis. Systematic error compensation in some of these methods is emphasized. Intramolecular anharmonic coupling constants from perturbation theory are validated by Raman hot band jet spectroscopy of the monomer. Imidazole aggregation is shown to provide valuable benchmarking opportunities for electronic structure and in particular for anharmonic vibrational methods, covering the field of strong and strongly distorted hydrogen bonding."],["dc.identifier.doi","10.1039/C9CP00399A"],["dc.identifier.eissn","1463-9084"],["dc.identifier.issn","1463-9076"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/74012"],["dc.language.iso","en"],["dc.notes.intern","DOI Import GROB-354"],["dc.relation.eissn","1463-9084"],["dc.relation.issn","1463-9076"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY 3.0"],["dc.title","Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1642"],["dc.bibliographiccitation.journal","Beilstein Journal of Organic Chemistry"],["dc.bibliographiccitation.lastpage","1654"],["dc.bibliographiccitation.volume","14"],["dc.contributor.author","Bernhard, Dominic"],["dc.contributor.author","Dietrich, Fabian"],["dc.contributor.author","Fatima, Mariyam"],["dc.contributor.author","Pérez, Cristóbal"],["dc.contributor.author","Gottschalk, Hannes C."],["dc.contributor.author","Wuttke, Axel"],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.contributor.author","Schnell, Melanie"],["dc.contributor.author","Gerhard, Markus"],["dc.date.accessioned","2020-05-12T12:27:10Z"],["dc.date.available","2020-05-12T12:27:10Z"],["dc.date.issued","2018"],["dc.description.abstract","The structure of the isolated aggregate of phenyl vinyl ether and methanol is studied by combining a multi-spectroscopic approach and quantum-chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π-docking motifs via the phenyl and vinyl moieties, with an additional less populated OH∙∙∙P(phenyl)-bound isomer detected only by microwave spectroscopy. The correct prediction of the energetic order of the isomers using quantum-chemical calculations turns out to be challenging and succeeds with a sophisticated local coupled cluster method. The latter also yields a quantification as well as a visualization of London dispersion, which prove to be valuable tools for understanding the role of dispersion on the docking preferences. Beyond the structural analysis of the electronic ground state (S0), the electronically excited (S1) state is analyzed, in which a destabilization of the OH∙∙∙O structure compared to the S0 state is observed experimentally and theoretically."],["dc.identifier.doi","10.3762/bjoc.14.140"],["dc.identifier.pmid","30013690"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/65213"],["dc.language.iso","en"],["dc.relation.issn","1860-5397"],["dc.relation.orgunit","Institut für Physikalische Chemie"],["dc.rights","CC BY 4.0"],["dc.title","The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","463-6"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","Angewandte Chemie. International Edition"],["dc.bibliographiccitation.lastpage","466"],["dc.bibliographiccitation.volume","52"],["dc.contributor.author","Luettschwager, Nils O. B."],["dc.contributor.author","Wassermann, Tobias N."],["dc.contributor.author","Mata, Ricardo A."],["dc.contributor.author","Suhm, Martin A."],["dc.date.accessioned","2021-08-27T07:08:25Z"],["dc.date.available","2021-08-27T07:08:25Z"],["dc.date.issued","2013-01-02"],["dc.description.abstract","Mother of all folding: cold isolated linear alkanes C(n)H(2n+2) prefer an extended all-trans conformation before cohesive forces between the chain ends induce a folded hairpin structure for longer chains. It is shown by Raman spectroscopy at 100-150 K that the folded structure becomes more stable beyond n(C) = 17 or 18 carbon atoms. High-level quantum-chemical calculations yield n(C) = 17 ± 1 as the critical chain length."],["dc.identifier.doi","10.1002/anie.201202894"],["dc.identifier.pmid","22907923"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/9894"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/88879"],["dc.identifier.url","https://publications.goettingen-research-online.de/handle/2/65227"],["dc.language.iso","en"],["dc.notes.intern","Merged from goescholar"],["dc.relation.eissn","1521-3773"],["dc.relation.issn","1433-7851"],["dc.rights","CC BY 4.0"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","The last globally stable extended alkane"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.subtype","original_ja"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]