Results 131 to 140 of about 17,729 (255)

Asymmetric conformation of the high-spin state of iron(II)-tris(2,2-bipyridine): Time-resolved x-ray absorption and ultraviolet circular dichroism

Structural Dynamics
We analyze the structures of the low-spin (LS) ground state and the high-spin (HS) lowest excited state of the iron-(II)-tris bipyridine complex ([Fe(bpy)3]2+) using density functional theory PBE methods, modeling the solvent interactions with conductor ...
Nico Sanna, Costantino Zazza, Giovanni Chillemi, Elisabetta Pace, Francesco Cappelluti, Luigi Bencivenni, Malte Oppermann, Maurizio Benfatto, Majed Chergui   +8 more
doaj   +1 more source

Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method. [PDF]

J Chem Theory Comput, 2022
Galimberti DR.
europepmc   +1 more source

Absolute configuration assignment of (3‐phenyloxirane‐2,2‐diyl)bis(phenylmethanone) via density functional calculations of optical rotation and vibrational circular dichroism [PDF]

, 2010
Alessandra Lattanzi, Alessio Russo, Paola Rizzo, Guglielmo Monaco, Riccardo Zanasi   +4 more
openalex   +1 more source

Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism

, 2022
Edward Ditler, Tomáš Zimmermann, Chandan Kumar, Sandra Luber   +3 more
openalex   +1 more source

Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm^-1 for Methyloxirane and Methylthiirane. [PDF]

J Phys Chem A, 2022
Fusè M, Longhi G, Mazzeo G, Stranges S, Leonelli F, Aquila G, Bodo E, Brunetti B, Bicchi C, Cagliero C, Bloino J, Abbate S.   +11 more
europepmc   +1 more source

Elucidating the backbone conformation of photoswitchable foldamers using vibrational circular dichroism

, 2013
Sérgio R. Domingos, Steven J. Roeters, Saeed Amirjalayer, Zhilin Yu, Stefan Hecht, Sander Woutersen   +5 more
openalex   +2 more sources

Structure Elucidation of In Situ Generated Chiral Hypervalent Iodine Complexes via Vibrational Circular Dichroism (VCD). [PDF]

Angew Chem Int Ed Engl, 2022
Golub TP, Abazid AH, Nachtsheim BJ, Merten C.   +3 more
europepmc   +1 more source

Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution

, 2016
Tommaso Giovannini, Marta Olszòwka, Chiara Cappelli   +2 more
openalex   +2 more sources

Resolution, structures, and vibrational circular dichroism of helicoidal trinickel and tricobalt paddlewheel complexes

, 2020
Miguel Cortijo, Ángela Valentín‐Pérez, Patrick Rosa, Nicolas Daugey, Thierry Buffeteau, Elizabeth A. Hillard   +5 more
openalex   +2 more sources

Synthesis and Vibrational Circular Dichroism Analysis of N-Heterocyclic Carbene Precursors Containing Remote Chirality Centers. [PDF]

Int J Mol Sci, 2022
Szabó Z, Paczal A, Kovács T, Mándi A, Kotschy A, Kurtán T.   +5 more
europepmc   +1 more source