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1

An efficient implementation of second analytical derivatives for density functional methods

Peter Deglmann, Filipp Furche, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 128 KB

english, 2002

2

Comment on “Computational studies on organic reactivity in ionic liquids” by C. Chiappe and C. S. Pomelli, Phys. Chem. Chem. Phys., 2013, 15, 412

Klamt, Andreas, Schenk, Stephan, Deglmann, Peter, Herrero, Jose Palomar

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 931 KB

english, 2013

3

Ring-Opening Polymerization and Copolymerization of Propylene Oxide Catalyzed by N-Heterocyclic Carbenes

Lindner, Ronald, Lejkowski, Michael L., Lavy, Séverine, Deglmann, Peter, Wiss, Kerstin T., Zarbakhsh, Sirus, Meyer, Lars, Limbach, Michael

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 604 KB

english, 2014

4

Multiscale Materials Modeling in an Industrial Environment

Weiß, Horst, Deglmann, Peter, in 't Veld, Pieter J., Cetinkaya, Murat, Schreiner, Eduard

Journal:

Annual Review of Chemical and Biomolecular Engineering

Année:

2016

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2016

5

Electron Counts for Face-Bridged Octahedral Transition Metal Clusters

Peng-Dong Fan, Peter Deglmann, Reinhart Ahlrichs

Journal:

Chemistry - A European Journal

Année:

2002

Langue:

english

Fichier:

PDF, 265 KB

english, 2002

6

Experimental and Theoretical Investigations on the Catalytic Hydrosilylation of Carbon Dioxide with Ruthenium Nitrile Complexes

Peter Deglmann, Erika Ember, Peter Hofmann, Stephan Pitter, Olaf Walter

Journal:

Chemistry - A European Journal

Année:

2007

Langue:

english

Fichier:

PDF, 505 KB

english, 2007

7

Differences in Reactivity of Epoxides in the Copolymerisation with Carbon Dioxide by Zinc-Based Catalysts: Propylene Oxide versus Cyclohexene Oxide

Maximilian W. Lehenmeier, Christian Bruckmeier, Stephan Klaus, Joachim E. Dengler, Dr. Peter Deglmann, Dr. Anna-Katharina Ott, Prof. Dr. Bernhard Rieger

Journal:

Chemistry - A European Journal

Année:

2011

Langue:

english

Fichier:

PDF, 437 KB

english, 2011

8

Mercury−Chalcogenide Clusters: Synthesis and Structure of [Hg10Te4(SePh)12(PPhnPr2)4], [Hg10Te4(TePh)12(PPhnPr2)4] and [Hg34Te16(SePh)36(PPhnPr2)4]

Andreas Eichhöfer, Peter Deglmann

Journal:

European Journal of Inorganic Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 188 KB

english, 2004

9

Nuclear second analytical derivative calculations using auxiliary basis set expansions

Peter Deglmann, Klaus May, Filipp Furche, Reinhart Ahlrichs

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 195 KB

english, 2004

10

Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination

Peter Deglmann, Stephan Schenk

Journal:

Journal of Computational Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.16 MB

english, 2012

11

Prediction of Propagation Rate Coefficients in Free Radical Solution Polymerization Based on Accurate Quantum Chemical Methods: Vinylic and Related Monomers, Including Acrylates and Acrylic Acid

Peter Deglmann, Imke Müller, Florian Becker, Ansgar Schäfer, Klaus-Dieter Hungenberg, Horst Weiß

Journal:

Macromolecular Reaction Engineering

Année:

2009

Langue:

english

Fichier:

PDF, 508 KB

english, 2009

12

Macromol. React. Eng. 9/2009

Peter Deglmann, Imke Müller, Florian Becker, Ansgar Schäfer, Klaus-Dieter Hungenberg, Horst Weiß

Journal:

Macromolecular Reaction Engineering

Année:

2009

Fichier:

PDF, 223 KB

2009

13

Mechanistic Insights into Heterogeneous Zinc Dicarboxylates and Theoretical Considerations for CO 2 –Epoxide Copolymerization

Klaus, Stephan, Lehenmeier, Maximilian W., Herdtweck, Eberhardt, Deglmann, Peter, Ott, Anna K., Rieger, Bernhard

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 4.46 MB

english, 2011

14

Theoretical studies of ligand-free cadmium selenide and related semiconductor clusters

Deglmann, Peter, Ahlrichs, Reinhart, Tsereteli, Kakha

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 393 KB

english, 2002

15

Do Short C–H–M (M = Cu(I), Ag(I)) Distances Represent Agostic Interactions in Pincer-Type Complexes? Unusual NHC Transmetalation from Cu(I) to Ag(I)

Liu, Xianghao, Pattacini, Roberto, Deglmann, Peter, Braunstein, Pierre

Journal:

Organometallics

Année:

2011

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2011

16

Kinetic and Mechanistic Investigation of Mononuclear and Flexibly Linked Dinuclear Complexes for Copolymerization of CO 2 and Epoxides

Klaus, Stephan, Vagin, Sergei I., Lehenmeier, Maximilian W., Deglmann, Peter, Brym, Anna K., Rieger, Bernhard

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2011

17

Density Functional Investigations of the Rh-Catalyzed Hydroformylation of 1,3-Butadiene with Bisphosphite Ligands

Schmidt, Sebastian, Deglmann, Peter, Hofmann, Peter

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 3.65 MB

english, 2014

18

Investigations on a Novel Silyl Transfer Reaction in Heterodimetallic Chemistry †

Messaoudi, Abdelatif, Deglmann, Peter, Braunstein, Pierre, Hofmann, Peter

Journal:

Inorganic Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 306 KB

english, 2007

19

Application of quantum calculations in the chemical industry-An overview

Deglmann, Peter, Schäfer, Ansgar, Lennartz, Christian

Journal:

International Journal of Quantum Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 1.69 MB

english, 2015

20

Needs and Opportunities - Molecular Modeling Meets Polymer Process Modeling

Weiss, Horst, Deglmann, Peter

Journal:

Macromolecular Symposia

Année:

2011

Langue:

english

Fichier:

PDF, 199 KB

english, 2011

21

Flexibly Tethered Dinuclear Zinc Complexes: A Solution to the Entropy Problem in CO 2 /Epoxide Copolymerization Catalysis?

Lehenmeier, Maximilian W., Kissling, Stefan, Altenbuchner, Peter T., Bruckmeier, Christian, Deglmann, Peter, Brym, Anna-Katharina, Rieger, Bernhard

Journal:

Angewandte Chemie International Edition

Année:

2013

Langue:

english

Fichier:

PDF, 538 KB

english, 2013

22

Efficient characterization of stationary points on potential energy surfaces

Deglmann, Peter, Furche, Filipp

Journal:

The Journal of Chemical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 276 KB

english, 2002

23

Sulphurous additives for polystyrene: Influencing decomposition behavior in the condensed phase

Braun, Ulrike, Eisentraut, Paul, Fuchs, Sabine, Deglmann, Peter

Journal:

Journal of Applied Polymer Science

Année:

2014

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2014

24

A flame retardant synergism of organic disulfides and phosphorous compounds

Wagner, Jochen, Deglmann, Peter, Fuchs, Sabine, Ciesielski, Michael, Fleckenstein, Christoph A., Döring, Manfred

Journal:

Polymer Degradation and Stability

Année:

2016

Langue:

english

Fichier:

PDF, 957 KB

english, 2016

25

Deoxybenzoin-containing polysulfones and polysulfoxides: Synthesis and thermal properties

Mir, Aabid A., Wagner, Sebastian, Krämer, Roland H., Deglmann, Peter, Emrick, Todd

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 640 KB

english, 2016

26

Zweikernige Zinkkomplexe mit flexibler Verbindung: die Lösung des Entropieproblems der katalytischen CO 2 /Epoxid-Copolymerisation?

Lehenmeier, Maximilian W., Kissling, Stefan, Altenbuchner, Peter T., Bruckmeier, Christian, Deglmann, Peter, Brym, Anna-Katharina, Rieger, Bernhard

Journal:

Angewandte Chemie

Année:

2013

Langue:

german

Fichier:

PDF, 498 KB

german, 2013

27

Partition Coefficient of AIBN and Associated Radicals Between Aqueous and Organic Phase: Benchmark of Predictions with the COSMO-RS Model and Perspective for the Use in Kinetic Modelling of Multiphase Systems

Orlov, Yury, Heiler, Heike, Settels, Volker, Deglmann, Peter

Journal:

Macromolecular Symposia

Année:

2016

Langue:

english

Fichier:

PDF, 242 KB

english, 2016

28

New Insights into the Ring-Opening Polymerization of β-Butyrolactone Catalyzed by Chromium(III) Salphen Complexes

Vagin, Sergei, Winnacker, Malte, Kronast, Alexander, Altenbuchner, Peter T., Deglmann, Peter, Sinkel, Carsten, Loos, Robert, Rieger, Bernhard

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2015

29

Mechanistic Investigations of the Stereoselective Rare Earth Metal-Mediated Ring-Opening Polymerization of β-Butyrolactone

Altenbuchner, Peter T., Kronast, Alexander, Kissling, Stefan, Vagin, Sergei I., Herdtweck, Eberhardt, Pöthig, Alexander, Deglmann, Peter, Loos, Robert, Rieger, Bernhard

Journal:

Chemistry - A European Journal

Année:

2015

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2015

30

Mechanistic Aspects of a Highly Active Dinuclear Zinc Catalyst for the Co-polymerization of Epoxides and CO 2

Kissling, Stefan, Altenbuchner, Peter T., Lehenmeier, Maximilian W., Herdtweck, Eberhardt, Deglmann, Peter, Seemann, Uwe B., Rieger, Bernhard

Journal:

Chemistry - A European Journal

Année:

2015

Langue:

english

Fichier:

PDF, 932 KB

english, 2015

31

Fused Dihydrodibenzobarrelene (Dibenzobicylco[2.2.2]octadiene) and Lactone Rings via Tandem Diels-Alder and Condensation Reactions of Dialkyl Fumarates and 9-Anthracenemethanol

Rowlett, Jarrett R., Plenk, Christian, Deglmann, Peter, Sprafke, Johannes, Mülhaupt, Rolf, Bruchmann, Bernd

Journal:

ChemistrySelect

Année:

2016

Langue:

english

Fichier:

PDF, 752 KB

english, 2016

32

Influence of Antimony-Halogen Additives on Flame Propagation

Babushok, Valeri I., Deglmann, Peter, Krämer, Roland, Linteris, Gregory T.

Journal:

Combustion Science and Technology

Année:

2016

Langue:

english

Fichier:

PDF, 1.77 MB

english, 2016

33

Haloperoxidase Mimicry by CeO 2− x Nanorods Combats Biofouling

Herget, Karoline, Hubach, Patrick, Pusch, Stefan, Deglmann, Peter, Götz, Hermann, Gorelik, Tatiana E., Gural'skiy, Il'ya A., Pfitzner, Felix, Link, Thorben, Schenk, Stephan, Panthöfer, Martin, Ksenofo

Journal:

Advanced Materials

Année:

2016

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2016

34

The CMIRS Solvation Model for Methanol: Parametrization, Testing and Comparison with SMD, SM8 and COSMO-RS

Silva, Natalia Moreira, Deglmann, Peter, Pliego, Josefredo Rodriguez

Journal:

Journal of Physical Chemistry B

Année:

2016

Langue:

english

Fichier:

PDF, 506 KB

english, 2016

35

Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods

Hodel, Florian H., Deglmann, Peter, Luber, Sandra

Journal:

Journal of Chemical Theory and Computation

Année:

2017

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2017

36

Enzymatic degradation of synthetic poly(3-hydroxybutyrates) as a tool for combinatorial microstructure determination

Vagin, Sergei I., Kronast, Alexander, Altenbuchner, Peter T., Adams, Friederike, Sinkel, Carsten, Deglmann, Peter, Loos, Robert, Schuffenhauer, Tom, Sommer, Bettina, Brück, Thomas, Rieger, Bernhard

Journal:

Polymer Degradation and Stability

Année:

2017

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2017

37

Dependence of Propagation Rate Coefficients in Radical Polymerization on Solution Properties: A Quantitative Thermodynamic Interpretation

Deglmann, Peter, Hungenberg, Klaus-Dieter, Vale, Hugo M.

Journal:

Macromolecular Reaction Engineering

Année:

2018

Langue:

english

Fichier:

PDF, 5.61 MB

english, 2018

38

Side Reactions in Aqueous Phase Polymerization of N ‐Vinyl‐Pyrrolidone as Possible Source for Fouling

Deglmann, Peter, Hellmund, Mario, Hungenberg, Klaus‐Dieter, Nieken, Ulrich, Schwede, Christian, Zander, Christian

Journal:

Macromolecular Reaction Engineering

Année:

2019

Langue:

english

Fichier:

PDF, 2.03 MB

english, 2019

39

Accuracy and Resource Estimations for Quantum Chemistry on a Near-term Quantum Computer

Kuehn, Michael, Zanker, Sebastian, Deglmann, Peter, Marthaler, Michael, Weiss, Horst

Journal:

Journal of Chemical Theory and Computation

Année:

2019

Langue:

english

Fichier:

PDF, 6.68 MB

english, 2019

40

Dependence of Propagation Rate Coefficients in Radical Polymerization on Solution Properties: A Quantitative Thermodynamic Interpretation

Deglmann, Peter, Hungenberg, KlausâDieter, Vale, Hugo M.

Journal:

Macromolecular Reaction Engineering

Année:

2020

Langue:

english

Fichier:

PDF, 147 KB

english, 2020

41

Mechanistic Investigation into the Acetate-Initiated Catalytic Trimerization of Aliphatic Isocyanates: A Bicyclic Ride

Siebert, Max, Sure, Rebecca, Deglmann, Peter, Closs, Anna C., Lucas, Frederic, Trapp, Oliver

Journal:

Journal of Organic Chemistry

Année:

2020

Fichier:

PDF, 622 KB

2020

42

Pentamethylcyclopentadienyl-substituted hypersilylsilylene: reversible and irreversible activation of C=C double bonds and dihydrogen

LeszczyÅska, Kinga I., Deglmann, Peter, PrÃ¤sang, Carsten, Huch, Volker, Zimmer, Michael, Schweinfurth, David, Scheschkewitz, David

Journal:

Dalton Transactions

Année:

2020

Fichier:

PDF, 3.13 MB

2020