Toward a Combined Molecular Dynamics and Quantum Mechanical Approach to Understanding Solvent Effects on Chemical Processes in the Pharmaceutical …
GJ Tanoury, SK Iyemperumal… - Organic Process Research …, 2023 - ACS Publications
Solvation effects on chemical reactions can have a significant impact on the development of
chemical processes in the pharmaceutical industry. Evaluating solvation effects at the atomic …
chemical processes in the pharmaceutical industry. Evaluating solvation effects at the atomic …
Novel copper (II) and zinc (II) complexes with enrofloxacin and oxolinic acid: synthesis, characterization, Hirshfeld surface and DFT/CAM-B3LYPD3BJ studies: NBO …
A Boughougal, R Kadri, M Kadri, JB Tommasino… - Journal of Molecular …, 2023 - Elsevier
This study aimed to investigate the crystal structure of the synthesized complexes of Cu (II)
and Zn (II) with enrofloxacin and oxolinic acid. The characterization of the complexes was …
and Zn (II) with enrofloxacin and oxolinic acid. The characterization of the complexes was …
The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of l-cysteine by ab inito HF and density functional …
S Chandra, H Saleem, S Sebastian… - … Acta Part A: Molecular …, 2011 - Elsevier
In this work, we report a combined experimental and theoretical study on molecular structure
(monomer, dimer), vibrational spectra, and Natural Bond Orbital (NBO) analysis of non …
(monomer, dimer), vibrational spectra, and Natural Bond Orbital (NBO) analysis of non …
Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies
H Wang, Z Huang, T Shen, L Guo - Journal of molecular modeling, 2012 - Springer
Abstract ωB97XD/6-311++ G (d, p) calculations were carried out to investigate the hydrogen-
bonding interactions between adrenaline (Ad) and water. Six Ad–H 2 O complexes …
bonding interactions between adrenaline (Ad) and water. Six Ad–H 2 O complexes …
Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water …
X Niu, Z Huang, L Ma, T Shen, L Guo - Journal of Chemical Sciences, 2013 - Springer
The tryptophan-water (Trp-H 2 O) complexes formed by hydrogen bonding interactions were
investigated at the ω B97XD/6–311++ G (d, p) level. Five Trp-H 2 O complexes possessing …
investigated at the ω B97XD/6–311++ G (d, p) level. Five Trp-H 2 O complexes possessing …
Directionality of inter-and intramolecular OHO hydrogen bonds: DFT study followed by AIM and NBO analysis
I Majerz - The Journal of Physical Chemistry A, 2012 - ACS Publications
The directionality of inter-and intramolecular OHO hydrogen bonds has been compared. For
intramolecular bridges it is determined by an orbital formed in the proton transfer process …
intramolecular bridges it is determined by an orbital formed in the proton transfer process …
A sensitive colorimetric chiral recognition for thiol-containing amino acids based on NIR plasmonic MoO 3− x nanoparticles
S Zhong, C Xing, A Cao, P Zeng, W Cai… - Journal of Materials …, 2021 - pubs.rsc.org
Colorimetric chiral recognition has attracted much attention due to its advantages of facile
operation and quick response compared with conventional methods. However, its …
operation and quick response compared with conventional methods. However, its …
Electrical field effects on dipole moment, structure and energetic of (H2O) n (2⩽ n⩽ 15) cluster
The effect of an external electric field on water clusters of the (H2O) n type, with [1⩽ n⩽ 15],
in the ground state was analyzed at the B3LYP/cc-pVTZ level of theory. The calculations …
in the ground state was analyzed at the B3LYP/cc-pVTZ level of theory. The calculations …
Deciphering the Influence of Alkylene Bridged and Chelating Mode on Pd—C and Pd—X (X= Cl, Br, and I) Bonding Interaction Within Bis‐(NHC)‐Palladium …
GM D'Ambassa, JM Ongagna… - … Journal of Quantum …, 2024 - Wiley Online Library
In this paper, we have explored the influence of alkylene‐bridged length and coordination
mode on the reactivity of a series of 24 alkylene‐bridged palladium complexes using …
mode on the reactivity of a series of 24 alkylene‐bridged palladium complexes using …
Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH (1 0 0) and [MnH3buea (OH)] 2−: Toward new MRI probes
MA Gonçalves, EFF da Cunha, FC Peixoto… - Computational and …, 2015 - Elsevier
Cancer is a global epidemic, which significantly affects all ages and socio-economic groups
and one reason is the great difficulty of the initial diagnostic phase. The Magnetic …
and one reason is the great difficulty of the initial diagnostic phase. The Magnetic …