Results 11 to 20 of about 6,710,446 (307)

60th Symposium on Theoretical Chemistry: Next-Generation Theoretical Chemistry [PDF]

This year’s Symposium for Theoretical Chemistry (STC 2024) took place in Braunschweig at the beginning of September 2024. The Symposium for Theoretical Chemistry is the most important international conference for theoretical chemistry in the German-speaking countries and takes place annually at different locations in Germany, Austria or Switzerland ...
Jacob, Christoph, Proppe, Jonny, Wolter, Mario, van Bodegraven, Anna, Lecher, Simone   +4 more
openaire   +3 more sources

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics [PDF]

, 2022
When molecules are coupled to an optical cavity, new light-matter hybrid states, so-called polaritons, are formed due to quantum light-matter interactions.
Michael , Taylor, Braden, Weight, Arkajit , Mandal, Pengfei, Huo, Xinyang , Li, Eric , Koessler   +5 more
core   +1 more source

Theoretical chemical reaction database construction based on quantum chemistry-aided retrosynthetic analysis [PDF]

, 2022
A theoretical database comprising experimentally accessible and inaccessible chemical reactions could complement the existing experimental databases and contribute significantly to data-driven chemical reaction discovery.
Satoshi, Maeda, Yu, Harabuchi
core   +1 more source

Synthesis, spectroscopic investigation, molecular docking and DFT studies of novel (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA)

Heliyon, 2018
The synthesized compound (2Z,4Z)-2,4-bis(4-chlorobenzylidene)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid (BCOPCA) was characterised by Ultraviolet, FT-Infra Red, 1H, 13C Nuclear Magnetic Resonance and mass spectroscopy.
Poornima Devi, Shaheen Fatma, Shraddha Shukla, Roop Kumar, Vineeta Singh, Abha Bishnoi   +5 more
doaj   +1 more source

Contradictions in theoretical chemistry [PDF]

Nature, 1981
Chemistry, Quantum Mechanics and Reductionism. By Hans Primas. Pp.451. ISBN 3-540-10696-0. (Springer-Verlag: 1981.) DM 68, $32.40.
openaire   +2 more sources

Generation of Kekule valence structures and the corresponding valence bond wave function [PDF]

, 2010
A new scheme, called “list of nonredundant bonds”, is presented to record the number of bonds and their positions for the atoms involved in Kekulé valence structures of (poly)cyclic conjugated systems.
Joop H. van Lenthe, Rashid, Z., Sub Theoretical Chemistry, Theoretical Chemistry, van Lenthe, J.H., Zahid Rashid   +5 more
core   +1 more source

Quantum dynamical study of rotational excitations in SiS (X 1Σ+) molecule by H collisions

Heliyon, 2019
The knowledge of accurate rate coefficients for collisional excitation of molecules by the abundant chemical species like He, H2 and H is important in modeling the conditions of interstellar medium.
Bhargava Anusuri
doaj   +1 more source

A dimeric chlorophyll electron acceptor differentiates type I from type II photosynthetic reaction centers

iScience, 2021
Summary: This research addresses one of the most compelling issues in the field of photosynthesis, namely, the role of the accessory chlorophyll molecules in primary charge separation.
Michael Gorka, Philip Charles, Vidmantas Kalendra, Amgalanbaatar Baldansuren, K.V. Lakshmi, John H. Golbeck   +5 more
doaj   +1 more source

Microwave assisted synthesis of coumarin-purine derivatives: An approach to in vitro anti-oxidant, DNA cleavage, crystal structure, DFT studies and Hirshfeld surface analysis

Heliyon, 2019
An easy and efficient microwave-assisted protocol has been developed for the synthesis of coumarin-purine hybrids (3a-3j). The newly constructed 1,3-dimethyl-7-((substituted)-2-oxo-2H-chromen-4-yl)methyl)-1H-purine-2,6(3H,7H)-dione derivatives were ...
Sumitra N. Mangasuli, Kallappa M. Hosamani, Praveen B. Managutti   +2 more
doaj   +1 more source

Detailed chemical characterization and molecular modeling of serotonin inclusion complex with unmodified β-cyclodextrin

Heliyon, 2019
In this study, we analyzed the capability of unmodified β-cyclodextrin (β-CD) to form the stable complex with serotonin hydrochloride (SER), as an important neurotransmitter in the brain.
F. Fateminasab, A.K. Bordbar, S. Shityakov   +2 more
doaj   +1 more source