Results 61 to 70 of about 2,411 (145)

NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA

Química Nova, 2016
The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms ...
Gabriel J. Buralli, Darío J. R. Duarte, Nélida M. Peruchena   +2 more
doaj   +1 more source

Quantum‐Engineered Magnesium Phthalocyanine for Multifunctional Optoelectronics: Charge Transfer Dynamics, Topological Features, and Device‐Level Integration

ChemistrySelect, Volume 11, Issue 38, 13 October 2026.
ABSTRACT Magnesium phthalocyanine (MgPc) is investigated as an organic semiconductor through a combined theoretical and experimental approach. Density functional theory (DFT) and time‐dependent DFT calculations reveal a moderate HOMO‐LUMO gap (2.16 eV), pronounced π→π* and intramolecular charge‐transfer transitions, and a low exciton binding energy (0 ...
Imen Cherif, Dorsaf Bouazzi, Mostefa Benhaliliba, Charazade‐Elj Benouis, Ahmed Bouriche, Sahbi Ayachi   +5 more
wiley   +1 more source

Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights

Molecules
The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of ...
Karima Rouibah, Hana Ferkous, Meniai Abdessalam-Hassan, Bencheikh Lehocine Mossab, Abir Boublia, Christel Pierlot, Amdjed Abdennouri, Ivalina Avramova, Manawwer Alam, Yacine Benguerba, Alessandro Erto   +10 more
doaj   +1 more source

On the Dynamics of Noncovalent Interactions Modulating Passive Diffusion of Cisplatin Across a Human Breast Cancer Cell Membrane: An amIGM + GLED View [PDF]

Chempluschem
A combined amIGM/GLED framework based on classical MD simulations at finite‐temperature conditions is proposed to investigate the passive permeation of cisplatin anticancer drug across a breast cancer model membrane. Dynamic real‐space analysis of nanosolvation reveals how noncovalent interaction patterns evolve from bulk water to the membrane free ...
Zazza C, Belletto D, Scoditti S, Sanna N, Borocci S, Sicilia E.   +5 more
europepmc   +2 more sources

Comparisons between Crystallography Data and Theoretical Parameters and the Formation of Intramolecular Hydrogen Bonds: Benznidazole

Crystals, 2016
The conformational preferences of benznidazole were examined through the application of DFT, PCM and QTAIM calculations, whose results were compared with crystallography data.
Boaz G. Oliveira, Edilson B. Alencar Filho, Mário L. A. A. Vasconcellos   +2 more
doaj   +1 more source

Hydrophobic Natural Deep Eutectic Solvents for Sustainable CO2 Capture: Molecular Insights From Multiscale Modeling

ChemPhysChem, Volume 27, Issue 18, 28 September 2026.
Multiscale DFT, COSMO‐RS, and molecular dynamics reveal how a biobased piperitone:linoleic acid deep eutectic solvent captures CO2:hydrogen bonding, and apolar domains create nanoscale pockets that selectively adsorb CO2 over N2/O2 at the gas–liquid interface, with efficient thermal desorption enabling sustainable, low‐toxicity carbon‐capture cycles ...
Nuria Aguilar, Sara Rozas, Pedro A. Marcos, Alfredo Bol, Santiago Aparicio   +4 more
wiley   +1 more source

Exploring the adsorption behavior of N-octyl pyridinium ionic liquids on graphene: Insights into reactivity and stability

Journal of Ionic Liquids
Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) are used in this work to examine the adsorption and interaction mechanisms of the N-octyl pyridinium cation (OP) on graphene.
Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Ulises G. Reyes-Leaño, Zeferino Gómez-Sandoval, José Manuel Flores-Álvarez, Henry Nicole González-Ramírez, Bhavana Rikhari   +7 more
doaj   +1 more source

DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

Main Group Metal Chemistry, 2019
Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped ...
Alver Özgür, Parlak Cemal, Umar Yunusa, Ramasami Ponnadurai   +3 more
doaj   +1 more source

DFT investigation of role of N – H⋯O and N – H⋯π interactions in the stabilization of the hydrogen bonded complexes of anisole with aromatic amines

Heliyon, 2019
Theoretical investigations have been performed on hydrogen (H-) bonded complexes of two aromatic amines with anisole to investigate the effect of the methyl substituent on N ̶ H⋯O and N ̶ ̶H⋯π interactions.
Anil Singh Rajpurohit, R. Rajesh, R. Raj Muhamed, M. Jaccob, A. Justin Adaikala Baskar, V. Kannappan   +5 more
doaj   +1 more source

New Look on 3-Hydroxyiminoflavanone and Its Palladium(II) Complex: Crystallographic and Spectroscopic Studies, Theoretical Calculations and Cytotoxic Activity

Molecules, 2016
This work presents the synthesis, spectroscopic properties and single-crystal X-ray examination of the structure of 3-hydroxyiminoflavanone and its palladium complex.
Maria Kasprzak, Małgorzata Fabijańska, Lilianna Chęcińska, Leszek Szmigiero, Justyn Ochocki   +4 more
doaj   +1 more source