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 …
the generation of cyclic systems constitutes a field of great relevance in synthetic organic …
[HTML][HTML] The ONIOM method and its applications
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 …
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 …
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 …
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 …
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 …
(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
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 …
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 …
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
Transition metal doped carbon materials such as carbon nanotubes and fullerenes have
been extensively investigated for hydrogen adsorption and storage applications. However …
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 …
the interaction of 5-fluorouracil (FU) drug and undoped/doped graphene quantum dots …