Results 51 to 60 of about 11,742,928 (131)

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

Computation, 2019
A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Highly Regioselective 1,3-Dipolar Cycloaddition of Nitrilimines and Thioaurones Towards Spiro-2-Pyrazolines: Synthesis, Characterization, and Mechanistic Study

Reactions
In this paper, we report a highly regioselective 1,3-dipolar cycloaddition (1,3-DC) reaction of nitrilimines with thioaurone derivatives that afforded the hitherto unreported spiropyrazolines. Spectroscopic and spectrometric data were utilized to confirm
Mohamed Bakhouch, Bouchra Es-Sounni, Ayoub Ouaddi, Khaoula Oudghiri, Mohammed Chalkha, Lahoucine Bahsis, Taoufiq Benali, Mohamed Bourass, Rabiaa Fdil, Mohamed Akhazzane, Mohamed El Yazidi   +10 more
doaj   +1 more source

A molecular electron density theory study of the bimolecular nucleophilic substitution reactions on monosubstituted methyl compounds [PDF]

The nucleophilic substitution reactions involving methyl monosubstituted compounds have been studied within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311+G(d,p) computational level in DMSO.
Aurell, María José, Ríos Gutiérrez, Mar, Domingo Asensi, Luis Ramón   +2 more
core   +1 more source

Size-Dependent Errors in Real-Time Electron Density Propagation [PDF]

, 2023
Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within
Karnamohit, Ranka, Christine M., Isborn
core   +2 more sources

The electron density: experimental determination and theoretical analysis [PDF]

, 1997
Two related lines of research in experimental electron density determination are reported in this thesis. In the first case, the well-proven and popular multipole modeling technique is applied to three high resolution, single-crystal X-ray diffraction ...
Smith, Gary Thomas
core  

Electronic Structure Calculations at Macroscopic Scales [PDF]

, 2007
Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
core   +1 more source

Understanding the Origin of the Regioselectivity in Non-Polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory

, 2020
The regioselectivity in non-polar [3+2] cycloaddition (32CA) reactions has been studied within the Molecular Electron Density Theory (MEDT) at the B3LYP/6-311G(d,p) level. To this end, the 32CA reactions of nine simplest three-atom-components (TACs) with
Jorge Castellanos Soriano, Luis R. Domingo, Mar Ríos Gutiérrez, Luis Domingo, Mar Ríos-Gutiérrez   +4 more
core   +1 more source

A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels–Alder and Polar Alder-ene Reactions

Molecules, 2018
The competitiveness of the BF3 Lewis acid (LA) catalyzed polar Diels–Alder (P-DA) and polar Alder-ene (P-AE) reactions of 2-methyl-1,3-butadiene, a diene possessing an allylic hydrogen, with formaldehyde has been studied within the Molecular ...
Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez   +2 more
doaj   +1 more source

A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates

Molecules, 2019
The reaction of diphenyl nitrilimine (NI) with methyl 1-methyl-allenoate yielding a spirobipyrazoline has been studied within molecular electron density theory (MEDT) at the MPWB1K/6-311G(d) computational level in dichloromethane.
Luis R. Domingo, Fatemeh Ghodsi, Mar Ríos-Gutiérrez   +2 more
doaj   +1 more source

Density-Corrected Density Functional Theory for Molecular Properties

Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917), Pierpaolo Morgante (5733941)   +1 more
core   +1 more source