Results 151 to 160 of about 5,414 (187)

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

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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
openaire   +1 more source

Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero‐flux conditions

International Journal of Quantum Chemistry, 2008
AbstractA rigorous mathematical procedure is proposed in order to employ the variational apparatus in “Quantum theory of atoms in molecules.” This mathematical procedure is free from the previously reported mathematical obstacles. Although it is possible to apply the Schrödinger's variational procedure to derive the putative net zero‐flux condition, no
Payam Nasertayoob, Shant Shahbazian
openaire   +1 more source

Inter- and Intramolecular Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene: An Experimental and Theoretical Quantum Theory of Atoms in Molecules (QTAIM) Analysis

Crystal Growth & Design, 2017
Chemical bonding in the triclinic phase of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been analyzed based on the experimental electron density derived from X-ray diffraction data obtained at 20 K. The results have been compared with those from solid state theoretical calculations.
Zhijie Chua, Christopher G. Gianopoulos, Bartosz Zarychta, Elizabeth A. Zhurova, Vladimir V. Zhurov, A. Alan Pinkerton   +5 more
openaire   +2 more sources