heiDATA

Metrics

214,101 Downloads

Featured Dataverses

In order to use this feature you must have at least one published dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

There was an error with your search parameters. Please clear your search and try again.

1 to 7 of 7 Results

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data] Dec 7, 2023 - HITS MBM Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V2 Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations. Here, we present a machine learning model based on graph neural networks for the...
Designing Sustainable Polymers: Lactate Esters for 3D Printing and Upcycling [data] Oct 13, 2023 - Blasco Group Klee, Pia S.; Vazquez-Martel, Clara; Florido Martins, Lilliana; Blasco, Eva, 2023, "Designing Sustainable Polymers: Lactate Esters for 3D Printing and Upcycling [data]", https://doi.org/10.11588/data/NUIXMG, heiDATA, V1 The search for sustainable polymer systems is key to tackling the current climate crisis. However, the use of bio-based polymers does not suffice to achieve this goal. Additionally, new chemical approaches enabling the re- or upcycling of polymer materials need to be explored. He...
Single Crystals of Insoluble Porous Salicylimine Cages [Data] Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz Holsten, Mattes; Elbert, Sven Michael; Rominger, Frank; Zhang, Wen-Shan; Schröder, Rasmus R.; Mastalerz, Michael, 2023, "Single Crystals of Insoluble Porous Salicylimine Cages [Data]", https://doi.org/10.11588/data/45FZRY, heiDATA, V1 Porous organic cages (POCs) are meanwhile an established class of porous materials. Most of them are soluble to a certain extend and thus processable in or from solution. However, a few of larger salicylimine cages were reported to be insoluble in any organic solvents and thus ch...
Gesteinsgebundene Gase in den Salzlagerstätten des Werra-Fulda-Kalireviers: Relevanz für die Lagerstättensicherheit und Einblick in die Bildung von Klimagasen und ozonzerstörenden Verbindungen bei Intraplattenvulkanismus [Forschungsdaten] Jun 5, 2023 - PhD related material - Geosciences Schneider, Marcus, 2023, "Gesteinsgebundene Gase in den Salzlagerstätten des Werra-Fulda-Kalireviers: Relevanz für die Lagerstättensicherheit und Einblick in die Bildung von Klimagasen und ozonzerstörenden Verbindungen bei Intraplattenvulkanismus [Forschungsdaten]", https://doi.org/10.11588/data/G6P9MK, heiDATA, V1, UNF:6:enOdBCCWPLeEEV7xTfiiGQ== [fileUNF] The long mining history of the Werra-Fulda potash district is characterized by highly frequent gas-induced rocks burst during the extraction of potassium and magnesium salts. The gas was trapped by magmatic alterations of the Permian salt deposit during the Miocene Rhön volcanism...
Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage [Data] May 31, 2023 - Bunz Group Fuchs, Kathleen; Dr. Rivero, Samara M.; Weidlich, Anna; Dr. Rominger, Frank; Israel, Noel; Dr. Popov, Alexey A.; Prof. Dreuw, Andreas; Dr. Freudenberg, Jan; Prof. Casado, Juan; Prof. Bunz, Uwe, 2023, "Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage [Data]", https://doi.org/10.11588/data/QO118B, heiDATA, V1 Two series of regioisomeric dicyanomethylene substituted dithienodiazatetracenes with formal para- or ortho- quinodimethane subunits were synthesized and characterized. Whereas the para-isomers (p-n, diradical index y0=0.01) are stable and isolable, the ortho-isomer (y0=0.98) dim...
Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data] Feb 10, 2023 - Thomas Lab Thomas, Franziska; Neitz, Hermann; Paul, Niels Benjamin; Häge, Florian; Lindner, Christina; Graebner, Roman; Kovermann, Michael, 2023, "Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data]", https://doi.org/10.11588/data/SGN2CN, heiDATA, V1 β-Sheet motifs such as the WW domain are increasingly being explored as building blocks for synthetic biological applications. Since the sequence-structure relationships of β-sheet motifs are generally complex compared to the well-studied α-helical coiled coil (CC), other approac...
Substituted Cyclopentannulated Tetraazapentacenes [data] Feb 6, 2023 - Bunz Group Maier, Steffen, 2023, "Substituted Cyclopentannulated Tetraazapentacenes [data]", https://doi.org/10.11588/data/AUTKBW, heiDATA, V1 Brominated pentannulated dihydrotetraazapentacenes were prepared by gold- or palladium-catalyzed 5-endo-dig cyclization of TIPS-ethynylated dihydrotetraazaacenes (TIPS = triisopropylsilyl). Post-functionalization was demonstrated by Sonogashira alkynylation and Rosenmund-von Brau...

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]

Dec 7, 2023 - HITS MBM

Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V2

Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations. Here, we present a machine learning model based on graph neural networks for the...

Designing Sustainable Polymers: Lactate Esters for 3D Printing and Upcycling [data]

Oct 13, 2023 - Blasco Group

Klee, Pia S.; Vazquez-Martel, Clara; Florido Martins, Lilliana; Blasco, Eva, 2023, "Designing Sustainable Polymers: Lactate Esters for 3D Printing and Upcycling [data]", https://doi.org/10.11588/data/NUIXMG, heiDATA, V1

The search for sustainable polymer systems is key to tackling the current climate crisis. However, the use of bio-based polymers does not suffice to achieve this goal. Additionally, new chemical approaches enabling the re- or upcycling of polymer materials need to be explored. He...

Single Crystals of Insoluble Porous Salicylimine Cages [Data]

Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz

Holsten, Mattes; Elbert, Sven Michael; Rominger, Frank; Zhang, Wen-Shan; Schröder, Rasmus R.; Mastalerz, Michael, 2023, "Single Crystals of Insoluble Porous Salicylimine Cages [Data]", https://doi.org/10.11588/data/45FZRY, heiDATA, V1

Porous organic cages (POCs) are meanwhile an established class of porous materials. Most of them are soluble to a certain extend and thus processable in or from solution. However, a few of larger salicylimine cages were reported to be insoluble in any organic solvents and thus ch...

Gesteinsgebundene Gase in den Salzlagerstätten des Werra-Fulda-Kalireviers: Relevanz für die Lagerstättensicherheit und Einblick in die Bildung von Klimagasen und ozonzerstörenden Verbindungen bei Intraplattenvulkanismus [Forschungsdaten]

Jun 5, 2023 - PhD related material - Geosciences

Schneider, Marcus, 2023, "Gesteinsgebundene Gase in den Salzlagerstätten des Werra-Fulda-Kalireviers: Relevanz für die Lagerstättensicherheit und Einblick in die Bildung von Klimagasen und ozonzerstörenden Verbindungen bei Intraplattenvulkanismus [Forschungsdaten]", https://doi.org/10.11588/data/G6P9MK, heiDATA, V1, UNF:6:enOdBCCWPLeEEV7xTfiiGQ== [fileUNF]

The long mining history of the Werra-Fulda potash district is characterized by highly frequent gas-induced rocks burst during the extraction of potassium and magnesium salts. The gas was trapped by magmatic alterations of the Permian salt deposit during the Miocene Rhön volcanism...

Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage [Data]

May 31, 2023 - Bunz Group

Fuchs, Kathleen; Dr. Rivero, Samara M.; Weidlich, Anna; Dr. Rominger, Frank; Israel, Noel; Dr. Popov, Alexey A.; Prof. Dreuw, Andreas; Dr. Freudenberg, Jan; Prof. Casado, Juan; Prof. Bunz, Uwe, 2023, "Dimerization of a Reactive Azaacene Diradical: Synthesis of a Covalent Azaacene Cage [Data]", https://doi.org/10.11588/data/QO118B, heiDATA, V1

Two series of regioisomeric dicyanomethylene substituted dithienodiazatetracenes with formal para- or ortho- quinodimethane subunits were synthesized and characterized. Whereas the para-isomers (p-n, diradical index y0=0.01) are stable and isolable, the ortho-isomer (y0=0.98) dim...

Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data]

Feb 10, 2023 - Thomas Lab

Thomas, Franziska; Neitz, Hermann; Paul, Niels Benjamin; Häge, Florian; Lindner, Christina; Graebner, Roman; Kovermann, Michael, 2023, "Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data]", https://doi.org/10.11588/data/SGN2CN, heiDATA, V1

β-Sheet motifs such as the WW domain are increasingly being explored as building blocks for synthetic biological applications. Since the sequence-structure relationships of β-sheet motifs are generally complex compared to the well-studied α-helical coiled coil (CC), other approac...

Substituted Cyclopentannulated Tetraazapentacenes [data]

Feb 6, 2023 - Bunz Group

Maier, Steffen, 2023, "Substituted Cyclopentannulated Tetraazapentacenes [data]", https://doi.org/10.11588/data/AUTKBW, heiDATA, V1

Brominated pentannulated dihydrotetraazapentacenes were prepared by gold- or palladium-catalyzed 5-endo-dig cyclization of TIPS-ethynylated dihydrotetraazaacenes (TIPS = triisopropylsilyl). Post-functionalization was demonstrated by Sonogashira alkynylation and Rosenmund-von Brau...

Add Data

Share Dataverse

Link Dataverse

Reset Modifications