Results 151 to 160 of about 5,423 (180)

DFT and QTAIM insights into C₂₀ fullerene derivatives as advanced sensors for phencyclidine drug detection in clinical settings. [PDF]

Sci Rep
Alamri A, Alafnan A.
europepmc   +1 more source

ZnO Nanocatalyst-Enabled Microwave-Assisted Solvent-Free Synthesis of Functional Amidoalkyl-2-naphthol Derivatives: A Synergistic Experimental and Quantum Chemical Study. [PDF]

ACS Omega
Daniel Aroquiaraj AR, Vivekanandan P, Satheeshkumar KS, Paularokiadoss F, Kazachenko AS, Gassoumi B, Bouachrine M, Ayachi S.   +7 more
europepmc   +1 more source

Unveiling the reaction mechanism and the regioselectivity of Diels-Alder cycloadditions between 2-methoxy-3-thiophenylbutadiene and methyl vinyl ketone using topological tools. [PDF]

RSC Adv
Chellegui M, Mohammed Salih SA, Benhamed L, Mohammad-Salimd HA, Ben Ahmed A.   +4 more
europepmc   +1 more source

Exploring Dopamine Neurotransmitter and Silver Nanocluster (Ag_n; <i>n</i> = 4-20) Interactions: DFT Insights for Biomedical Applications. [PDF]

ACS Omega
Shakerzadeh E, Tahmasebi E, Yadav T, Brigido Salvador N, Anota EC.   +4 more
europepmc   +1 more source

Influence of Water on the Adsorption Sites of Cycline Antibiotics onto Hydroxyapatite Surfaces. [PDF]

Langmuir
Soria-Martínez R, Rossi AM.
europepmc   +1 more source

Unravelling Rational Design of Molecularly Imprinted Polymer for Selective Mitragynine Isolation from Kratom: Quantum Mechanical, Molecular Dynamics, and Experimental Insights. [PDF]

Molecules
Gunawan U, Prasetyanto EA, Kambira PFA, Notario D, Wulandari E, Istyastono EP, Wening AT, Irlianto K, Ivansyah AL.   +8 more
europepmc   +1 more source

Alkali metal-induced modifications in the electronic and NLO properties of triselenasumanene complexes through DFT study. [PDF]

Sci Rep
Rafee V, Kamalinahad S.
europepmc   +1 more source

Design of Al-decorated C₂₄N₂₄ fullerene for efficient adsorption and removal of methylene blue dye from water. [PDF]

RSC Adv
Ullah H, Khan ZZ, Safeen A, Khan AA, Islam NU, Ali G, Ali B, Shakir I, Xie Y.   +8 more
europepmc   +1 more source

The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

Theoretical Chemistry Accounts, 2012
The foundations of the two-component quantum theory of atoms in molecules (TC-QTAIM) are addressed in this contribution. In this regard, the theory is presented in an axiomatic manner and the main theorems describing regional properties of atoms in molecules are considered in detail.
Mohammad Goli, Shant Shahbazian
exaly   +4 more sources

Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) Analyses of Iron-Substituted Borirene and Boryl Isomers

Russian Journal of Inorganic Chemistry, 2019
In this study, natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses have been used to illustrate structure and bonding in iron aminoborirene complex [(η5-C5H5)(OC)2Fe{μ-BN(SiH3)2C=C}Ph] (closed-isomer) and its isomer boryl complex [(η5-C5H5)(OC)2FeBN(SiH3)2C≡CPh] (open-isomer).
Mina Iranpour, Reza Fazaeli, Mirabdolah Seyed Sadjadi, Mohammad Yousefi   +3 more
exaly   +4 more sources