The role of quantum chemistry in covalent inhibitor design
LM Mihalovits, GG Ferenczy… - International Journal of …, 2022 - Wiley Online Library
The recent ascent of targeted covalent inhibitors (TCI) in drug discovery brings new
opportunities and challenges to quantum chemical reactivity calculations supporting …
opportunities and challenges to quantum chemical reactivity calculations supporting …
Highly efficient extraction of thorium from aqueous solution by 2-carboxyethylphosphonic acid-functionalized chitosan xerogel
Y Hu, J Ding, G Ren, T Jin, Z Liu, Y Qian - Separation and Purification …, 2022 - Elsevier
Efficient separation and enrichment of thorium from aqueous solutions is an important
subject in the field of energy and ecological environment. In this study, a novel polymer …
subject in the field of energy and ecological environment. In this study, a novel polymer …
Highly congested spiro-compounds via photoredox-mediated dearomative annulation cascade
C Zhou, A Shatskiy, AZ Temerdashev… - Communications …, 2022 - nature.com
Photo-mediated radical dearomatization involving 5-exo-trig cyclizations has proven to be
an important route to accessing spirocyclic compounds, whereas 6-exo-trig spirocyclization …
an important route to accessing spirocyclic compounds, whereas 6-exo-trig spirocyclization …
Vibrational circular dichroism unravels supramolecular chirality and hydration polymorphism of nucleoside crystals
M Krupová, P Leszczenko, E Sierka… - … A European Journal, 2022 - Wiley Online Library
Vibrational circular dichroism (VCD) spectroscopy has been widely used to study (bio)
molecules in solution. However, its solid‐state applications have been restricted due to …
molecules in solution. However, its solid‐state applications have been restricted due to …
A Molecular Electron Density Theory Study of the [3+2] Cycloaddition Reaction of Pseudo(mono)radical Azomethine Ylides with Phenyl Vinyl Sulphone
The [3+ 2] cycloaddition (32CA) reaction of an azomethine ylide (AY), derived from isatin
and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron …
and L-proline, with phenyl vinyl sulphone has been studied within Molecular Electron …
Azobenzenyl Calcium Complex: Synthesis and Reactivity Studies of a Ca (I) Synthon
Y Liu, K Zhu, L Chen, S Liu, W Ren - Inorganic Chemistry, 2022 - ACS Publications
Attempted preparation of a low-valent Ca (I) complex by reduction of Ca iodide precursor
[LCaI (THF)] 2 (1)(L=[CH3C (NAr) CHC (CH3) NCH2CH2N (CH3) 2]−, Ar= 2, 6-i Pr2C6H3) …
[LCaI (THF)] 2 (1)(L=[CH3C (NAr) CHC (CH3) NCH2CH2N (CH3) 2]−, Ar= 2, 6-i Pr2C6H3) …
One Stone for Multiple Birds: A Versatile Cross-Linked Poly (dimethyl siloxane) Binder Boosts Cycling Life and Rate Capability of an NCM 523 Cathode at 4.6 V
X Fan, P Chen, X Yin, RX Qi, C Yang… - … Applied Materials & …, 2022 - ACS Publications
Increasing working voltage is a promising way to increase the energy density of lithium-ion
batteries. Cycling and rate performance deteriorated due to excessive electrolyte …
batteries. Cycling and rate performance deteriorated due to excessive electrolyte …
Unveiling the intramolecular [3+ 2] cycloaddition reactions of C, N-disubstituted nitrones from the molecular electron density theory perspective
The zwitterionic (zw-) type intramolecular [3+ 2] cycloaddition (IM32CA) reactions of C, N-
disubstituted nitrones bearing acyclic and cyclic alkene functionalities have been studied …
disubstituted nitrones bearing acyclic and cyclic alkene functionalities have been studied …
Products of Bisphenol A degradation induce cytotoxicity in human erythrocytes (in vitro)
K Makarova, E Olchowik-Grabarek… - International Journal of …, 2022 - mdpi.com
The aim of this work has been to study the possible degradation path of BPA under the
Fenton reaction, namely to determine the energetically favorable intermediate products and …
Fenton reaction, namely to determine the energetically favorable intermediate products and …
Less is more: tiny amounts of insoluble multi-functional nanoporous additives play a big role in lithium secondary batteries
Binders play an important role in multi-component electrodes for rechargeable batteries
based on various elements such as Li, Na, K, Mg, and Zn, which suffer from poor electronic …
based on various elements such as Li, Na, K, Mg, and Zn, which suffer from poor electronic …