Mechanistic studies of transition-metal-catalyzed [2+ 2+ 2] cycloaddition reactions

A Roglans, A Pla-Quintana, M Sola - Chemical Reviews, 2020 - ACS Publications
The development of catalytic methodologies involving the formation of C–C bonds to enable
the generation of cyclic systems constitutes a field of great relevance in synthetic organic …

[HTML][HTML] The ONIOM method and its applications

LW Chung, WMC Sameera, R Ramozzi… - Chemical …, 2015 - ACS Publications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

London dispersion in molecular chemistry—reconsidering steric effects

JP Wagner, PR Schreiner - Angewandte Chemie International …, 2015 - Wiley Online Library
London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

Recent trends in quantum chemical modeling of enzymatic reactions

F Himo - Journal of the American Chemical Society, 2017 - ACS Publications
The quantum chemical cluster approach is a powerful method for investigating enzymatic
reactions. Over the past two decades, a large number of highly diverse systems have been …

Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations

M Vatanparast, Z Shariatinia - Journal of Molecular Graphics and Modelling, 2019 - Elsevier
Density functional theory (DFT) calculations and molecular dynamic (MD) simulations were
accomplished to comprehend the nature of the interactions between 5-fluorouracil (FU)/6 …

Application of aluminum nitride nanotubes as a promising nanocarriers for anticancer drug 5-aminosalicylic acid in drug delivery system

RO Saleh, DO Bokov, MN Fenjan… - Journal of Molecular …, 2022 - Elsevier
We investigated and discussed the adsorption of the anticancer drug 5-aminosalicylic acid
(5-ASA) on the surface of aluminum nitride nano-tubes (AlNNTs) via density functional …

Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction

P Singla, M Riyaz, S Singhal, N Goel - Physical Chemistry Chemical …, 2016 - pubs.rsc.org
Understanding interactions of biomolecules with nanomaterials at the molecular level is
crucial to design new materials for practical use. In the present study, adsorption of three …

London'sche Dispersionswechselwirkungen in der Molekülchemie–eine Neubetrachtung sterischer Effekte

JP Wagner, PR Schreiner - Angewandte Chemie, 2015 - Wiley Online Library
Abstract Die London'sche Dispersion, die den attraktiven Teil des Van‐der‐Waals‐
Potentials beschreibt, wurde lange als Element struktureller Stabilität in der molekularen …

Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study

S Sarfaraz, M Yar, R Hussain, K Ayub - International Journal of Hydrogen …, 2023 - Elsevier
Transition metal doped carbon materials such as carbon nanotubes and fullerenes have
been extensively investigated for hydrogen adsorption and storage applications. However …

AlN and AlP doped graphene quantum dots as novel drug delivery systems for 5-fluorouracil drug: theoretical studies

M Vatanparast, Z Shariatinia - Journal of Fluorine Chemistry, 2018 - Elsevier
With the help of density functional theory (DFT) calculations, it was attempted to investigate
the interaction of 5-fluorouracil (FU) drug and undoped/doped graphene quantum dots …