Quantenchemische Methoden im Leistungsvergleich: Stimmt die Richtung noch?

Abstract

Inden letzten Jahren hat ein schleichender und doch tief- Weit entfernt davon, Wissenschaftsphilosophenz us ein oder sein zu wollen, konzentrieren wir uns auf eine pragmatische Betrachtung und werden grundlegende Dinge bestenfalls streifen. In den Worten von Thomas Kuhn befindet sich die Quantenchemie in der recht unspektakulären Phase einer Normalwissenschaft.[11] Abgesehen von subtilen Aspekten wie der Paritätsverletzung [12] gilt die Schrçdinger-Gleichung zusammen mit ihren relativistischen Va rianten als im Wesentlichen korrekt und füra lle praktischen Belange vollständig.[13] Spannend an der Quantenchemie ist derzeit schlicht ihre immer quantitativere Erfassung immer grçßerer Moleküle.Unser Anliegen ist dementsprechend nicht revolutionär, sondern lediglich evolutionär. Über die üblichen Methodenvalidierungen in der Theoretikergemeinde hinaus geht es uns um die Beziehung zwischen quantenchemischen Rechnungen und Experimenten. Um diese Beziehung fruchtbar zu ge-

Data‐Driven Materials Science: Status, Challenges, and Perspectives

“…[66,67] Carefully produced and curated datasets were essential for developments in quantum chemistry. [68][69][70][71] In particle physics, the CERN Open Data Portal [72] offers more than 1 petabyte of open data for research conducted at their facilities. In biology, a variety of databases and metadatabases store biological information, for example, ConsensusPathDB [73] for human protein-protein, genetic, metabolic, signaling, gene regulatory, and drug-target interactions; the protein data bank [74] that houses 3D structural data of large biological molecules; and the International Nucleotide Adv.…”

Quantum Machine Learning in Chemical Compound Space

“…frequent neglect of zero point vibrational energy contributions), and highlight the importance of careful assessment and mutual benchmarking. [76,77] QML represents at hird component, effectively augmenting the QM$Experiments relationship,b ut also inheriting similar risks when it comes to objective assessments of predictive accuracy.…”

Experimental Reference Data for Hexafluorinated Propanol by Exploring an Unusual Intermolecular Torsional Balance

“…

The hydrogen-bonded dimer of 1,1,1,3,3,3-hexafluoro-2-propanol forms an intermolecular À OH···O À torsional balance,inwhich the acceptor OH group can point away from or towards the fluorine atoms of the donor.Itprefers the former arrangement in the free dimer,b ut dinitrogen coordination of the acceptor OH favors the latter,a sF TIR spectroscopyi ns upersonic jets suggests.Amulti-step divideand-conquer strategy was employed to rule out density functional and other inexpensive quantum chemicalm ethods within the harmonic approximation. [3] When using vibrational spectroscopy to probe intermolecular interactions, ad ifficult issue is anharmonicity.W ep resent am ultidimensional vibrational benchmark concept which tries to circumvent this limitation and apply it to fluorous interactions in competition with hydrogen bonding,aproblem of significant current interest. Low barrier intermolecular torsion balances are proposed more generally as non-covalent conformational energy benchmarking tools.

Quantum chemical tools are of practical value for the assignment and interpretation of molecular spectra and interactions.T heir selection is often based on cumulated experience,b ut this tends to favor error cancelation.

…”

“…[1,2] Benchmark experiments are ultimately needed for rigorous testing and screening of theoretical predictions. [3] When using vibrational spectroscopy to probe intermolecular interactions, ad ifficult issue is anharmonicity.W ep resent am ultidimensional vibrational benchmark concept which tries to circumvent this limitation and apply it to fluorous interactions in competition with hydrogen bonding,aproblem of significant current interest. [4][5][6][7][8] Isomeric hydrogen bond patterns contribute importantly to the diversity and functionality of biomolecules and materials and fluorinated alcohols have ap ronounced influence on such conformational preferences.…”