Results 161 to 170 of about 3,461 (198)

Investigating the electronic properties of graphene oxide functionalized with benzoic acid. [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

Understanding the formation mechanism and structural aspects of anti-cancer drug platinum uracil blue by quantum chemical studies. [PDF]

RSC Adv
Ghatak A, Banerjee S.
europepmc   +1 more source

Aluminylation: a generalizable route towards low-valent aluminum under moderate conditions with controlled product nuclearity through precursor design. [PDF]

Chem Sci
Reuel PC, Shandilya Y, Wattoo MT, Altman AB.   +3 more
europepmc   +1 more source

Crystallisation of 1,2-dimethylimidazole, and 1-methylimidazole with organic acids. [PDF]

Sci Rep
Waleed HQ, Bano R, Jordán AC, Książkiewicz O, Palusiak M, Fiser B.   +5 more
europepmc   +1 more source

A Computational Study of a [2]Rotaxane Molecular Shuttle with All-Atoms Molecular Dynamics and Density Functional Theory Simulations in Solution. [PDF]

Chemphyschem
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +1 more source

Quantum Chemical Properties of Fluorouracil/XZn₁₁O₁₂ (X = Zn, Cu, Fe, Ni) Nanocomplexes and Interactions with Human Serum Albumin. [PDF]

ChemistryOpen
Kshetri MB, Sharma N, Khanal K, Ghimire MP, Lamichhane TR.   +4 more
europepmc   +1 more source

Design of 9H-fluoren-9-imine based organic superbases stabilized by proton-π interactions. [PDF]

Sci Rep
Saeidian H, Mirjafary Z.
europepmc   +1 more source

Unveiling the mechanism of the electroreduction of CO₂ to CO over ZIF-8, ZIF-67, and ZIF-90: a DFT perspective. [PDF]

RSC Adv
Hussain I, Farooq U, Ayub K.
europepmc   +1 more source

How to evaluate aromaticity under pressure? Benzene as a benchmark system. [PDF]

Chem Sci
Eeckhoudt J, Dellwisch A, Plump A, Zeller F, Neudecker T, De Proft F, Alonso M.   +6 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, Shahbazian Shant   +2 more
exaly   +2 more sources