Understanding Trends in Molecular Bond Angles

Autor: Piet Th. van Duijnen, Gerrit-Jan Linker, Ria Broer

Publikováno v: Journal of Physical Chemistry A, 124(7), 1306-1311. AMER CHEMICAL SOC
The Journal of Physical Chemistry. a
Journal of physical chemistry A, 124(7), 1306-1311. American Chemical Society

Trends in bond angle are identified in a systematic study of more than a thousand symmetric A(2)B triatomic molecules. We show that, in series where atoms A and B are each varied within a group, the following trends hold: (1) the A-B-A bond angle dec

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8ae59ef9d986bc8ea5851f802a1f49da
https://doi.org/10.1021/acs.jpca.9b10248

Structure and stability of complexes of agmatine with some functional receptor residues of proteins

Autor: Piet Th. van Duijnen, Ria Broer, Milan Remko, Anna Remková

Publikováno v: Chemical Physics Letters, 673, 44-49. ELSEVIER SCIENCE BV

The paper reports the results of a theoretical study of the conformational behavior and basicity of biogenic amine agmatine. The complexes modelling of agmatine - protein interaction are also under scrutiny of our investigation using the Becke3LYP an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5838223e347419747e987a5a37952ac9
https://doi.org/10.1016/j.cplett.2017.02.006

Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6

Autor: Piet Th. van Duijnen, Ria Broer, Gerrit-Jan Linker, Paul H. M. van Loosdrecht

Publikováno v: PPCP : Physical Chemistry Chemical Physics, 17(45), 30371-30377. ROYAL SOC CHEMISTRY

The insulating and conducting phases of (EDO-TTF)(2)PF6 were studied by all electron, periodic Hartre-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36043df48bb8fc74f10d9dc119d76fed
https://hdl.handle.net/11370/cd088b75-179d-4907-810e-746ecb37c9a4

The behaviour of charge distributions in dielectric media

Autor: Hilde D. de Gier, Ria Broer, Remco W. A. Havenith, Piet Th. van Duijnen

Publikováno v: Chemical Physics Letters, 615, 83-88. ELSEVIER SCIENCE BV
CHEMICAL PHYSICS LETTERS

Screened Coulomb interaction in dielectrics is often used as an argument for a lower exciton binding energy and easier exciton dissociation in a high dielectric material. In this paper, we show that at length scales of excitons (10-20 angstrom), the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::394e1af1f867bfce4ee5a9cab36fc143
https://doi.org/10.1016/j.cplett.2014.10.003

Off-Planar Geometry and Structural Instability of EDO-TTF Explained by Using the Extended Debye Polarizability Model for Bond Angles

Autor: Henderika Broer-Braam, Gerrit-Jan Linker, Piet Th. van Duijnen, Paul H. M. van Loosdrecht

Publikováno v: The Journal of Physical Chemistry A, 116(26), 7219-7227. AMER CHEMICAL SOC

The geometry of ethylenedioxy-tetrathiafulvalene, EDO-TTF, plays an important role in the metal-insulator transition in the charge transfer salt (EDO-TTF)(2)PF6. The planar and off-planar geometrical conformations of the EDO-TTF molecules are explain

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cee28c9bd1f3d0b94d3bb45109ab4cd
https://doi.org/10.1021/jp303967s