Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study
Heshmat, Mojgan, Ensing, Bernd
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.08.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.08.2020)
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Journal Article
Catalytic Ring-Opening Polymerisation of Cyclic Ethylene Carbonate: Importance of Elementary Steps for Determining Polymer Properties Revealed via DFT-MTD Simulations Validated Using Kinetic Measurements
Brüggemann, Daniel, Machat, Martin R, Schomäcker, Reinhard, Heshmat, Mojgan
Published in Polymers (31.12.2023)
Published in Polymers (31.12.2023)
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Journal Article
The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6′-Dibromo-[1,1′-binaphthalene]-2,2′-diol in Dimethyl Sulfoxide
Heshmat, Mojgan, Baerends, Evert Jan, Polavarapu, Prasad L, Nicu, Valentin Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (03.07.2014)
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Journal Article
H 2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models
Heshmat, Mojgan, Privalov, Timofei
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.09.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.09.2018)
Get full text
Journal Article
Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study
Heshmat, Mojgan, Ensing, Bernd
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.08.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.08.2020)
Get full text
Journal Article
H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models
Heshmat, Mojgan, Privalov, Timofei
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.09.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.09.2018)
Get full text
Journal Article
Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming
Heshmat, Mojgan, Privalov, Timofei
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.06.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.06.2018)
Get full text
Journal Article