Multiconfigurational Effects in Theoretical Resonance Raman Spectra

Ma, Yingjin; Knecht, Stefan; Reiher, Markus

doi:10.1002/cphc.201601072

Cited by 13 publications

(15 citation statements)

References 84 publications

(275 reference statements)

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“…70 Extension in a different direction is exampled by developing of a multistate version of the DMRG-CASPT2 method by Yanai et al 461 DMRG-based methods have been used to calculate the lowest excited states of small systems LiF, 461,462 CH2, 463 HNCO, 464 C2, 465 N2, 466 Cr2, 466 ethylene, 457,467 H2O, 451,466 CsH, 468 CoH, 469 Fe2S2 , 435 NiCO, 470 a prototype of carbonyl metal complex, and moderate-sized molecules, e.g. uracil 471 and indole 466 to demonstrate efficiency of implemented algorithms.…”

Section: Dmrgmentioning

confidence: 99%

Multireference Approaches for Excited States of Molecules

et al. 2018

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Understanding the properties of electronically excited states is a challenging task that becomes increasingly important for numerous applications in chemistry, molecular physics, molecular biology, and materials science. A substantial impact is exerted by the fascinating progress in time-resolved spectroscopy, which leads to a strongly growing demand for theoretical methods to describe the characteristic features of excited states accurately. Whereas for electronic ground state problems of stable molecules the quantum chemical methodology is now so well developed that informed nonexperts can use it efficiently, the situation is entirely different concerning the investigation of excited states. This review is devoted to a specific class of approaches, usually denoted as multireference (MR) methods, the generality of which is needed for solving many spectroscopic or photodynamical problems. However, the understanding and proper application of these MR methods is often found to be difficult due to their complexity and their computational cost. The purpose of this review is to provide an overview of the most important facts about the different theoretical approaches available and to present by means of a collection of characteristic examples useful information, which can guide the reader in performing their own applications.

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Section: Dmrgmentioning

confidence: 99%

Multireference Approaches for Excited States of Molecules

et al. 2018

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“…Knecht develops efficient quantum‐chemical calculation methods which can be applied to molecules that contain all elements from the Periodic Table. He described multiconfigurational effects in theoretical resonance Raman spectra in an Article in ChemPhysChem …”

Section: Awarded …mentioning

confidence: 99%

“…Knecht develops efficient quantum-chemical calculation methods which can be applied to molecules that contain all elements from the Periodic Table.Hedescribed multiconfigurational effects in theoretical resonance Raman spectra in an Article in ChemPhysChem. [8] Katharina Kohse-Hçinghaus (University of Bielefeld, Germany) is presented with the Walther Nernst Memorial Medal by the DBG in honor of her contributions to the field of applied physical chemistry.Kohse-Hçinghaus was last mentioned in this section when she received the Award for International Scientific Cooperation of the Chinese Academy of Sciences in 2016. [9a] She recently emphasized the value of basic research in aG uest Editorial in Angewandte Chemie,i ntroducing the "Beijing Declaration".…”

Section: Dbg Awards 2020mentioning

confidence: 99%

GDCh and DBG Awards 2020

2020

Angew Chem Int Ed

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Each year,t he German Chemical Society (Gesellschaft Deutscher Chemiker,GDCh) and its various divisions recognize outstanding achievements with multifarious prizes.Some of the 2020 awardees who have been regular authors of Angewandte Chemie and its sister journals are featured below. Stefanie Dehnen (University of Marburg, Germany) [1a] is the winner of the Alfred Stock Memorial Award for scientific excellence in inorganic chemistry.Dehnen studied Chemistry at University of Karlsruhe (now Karlsruhe Institute of Te chnology,K IT) and earned her doctoral degree in 1996 for work supervised by Dieter Fenske.She stayed in Karlsruhe,did postdoctoral research in Theoretical Chemistry with Reinhard Ahlrichs (1997), and received her Habilitation in Inorganic Chemistry in 2004. In 2005 she became Professor of Inorganic Chemistry at Philipps University Marburg. Dehnensr esearch is focused on the synthesis and experimental as well as quantum chemical investigation of compounds with multinary,inparticular multimetallic,m olecular nanoarchitectures that have potential as innovative catalysts,w hite-light emitters,o rb attery materials.S he had aC ommunication in Angewandte Chemie on controlling the white-light generation of tin-chalcogene clusters [1b] and aG uest Editorial in favor of original fundamental research. [1c] Dehnen was elected Member of the Board of GDCh in 2019. She is currently Vice President of the GDCh. Markus Antonietti (Max Planck Institute (MPI) for Colloids and Interfaces,P otsdam;G ermany) is presented with the 2020 Hermann Staudinger Award for excellence in macromolecular chemistry.A ntonietti studied at University of Mainz and earned his doctorate under supervision of Hans Sillescu in 1985. He stayed in Mainz for his Habilitation (finished in 1990) and, in 1991, took up ap rofessorship at Philipps University of Marburg. In 1993 he movedt ot he MPIf or Colloids and Interfaces whereh ew as appointedD irectorf or ColloidC hemistry.H ei sa lsoaProfessora tt he University of Potsdam. Antoniettiscurrent research dealsw ithm acromoleculars ystems in sustainable chemistry, i.e. ,f or catalysis ande lectrocatalysis, for artificial photosynthesis,a nd forc arbons equestration ands oilr emediation.I naCommunicationi n Angewandte Chemie,h er eportedo ns ynthetic humica cids that solubilize phosphates to improve soil fertility, [2a] andinChemCatChems"Building A NewE nergyE conomy"S pecial Issueh er eviewed ionicc arbonn itrides in solarh ydrogenp roduction ando rganic synthesis. [2b] Antonietti is am embero f theE ditorial Boardo fSmall ando ft he Executive BoardofW iley-VCHsM acromolecularJ ournals.

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“…Knecht entwickelt effiziente quantenchemische Rechenverfahren, die ohne prinzipielle Einschränkung auf Elektronenstrukturprobleme in Molekülen aufgebaut aus Elementen des gesamten Periodensystems anwendbar sind. In einem ChemPhysChem ‐Beitrag beschrieb er multikonfigurative Effekte in theoretischen Resonanz‐Raman‐Spektren …”

Section: Ausgezeichnet …unclassified

“…In einem ChemPhysChem-Beitrag beschrieb er multikonfigurative Effekte in theoretischen Resonanz-Raman-Spektren. [8] Katharina Kohse-Hçinghaus (UniversitätB ielefeld) wird füri hre Beiträge zur angewandten Physikalischen Chemie die Walther-Nernst-Denkmünze der DBG verliehen. Über Kohse-Hçinghaus war hier zuletzt zu lesen, als sie 2016 einen Internationalen Kooperationspreis der Chinesischen Akademie der Wissenschaften erhielt.…”

Section: Dbg-preise 2020unclassified

Preise der GDCh und DBG 2020

2020

Angewandte Chemie

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Multiconfigurational Effects in Theoretical Resonance Raman Spectra

Cited by 13 publications

References 84 publications

Multireference Approaches for Excited States of Molecules

Multireference Approaches for Excited States of Molecules

GDCh and DBG Awards 2020

Preise der GDCh und DBG 2020

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