Extending machine learning beyond interatomic potentials for predicting molecular properties
Abstract Machine learning (ML) is becoming a method of choice for modelling complex
chemical processes and materials. ML provides a surrogate model trained on a reference …
chemical processes and materials. ML provides a surrogate model trained on a reference …
Recent advances in functional utilisation of environmentally friendly and recyclable high-performance green biocomposites: A review
Humans have relied on biomass for survival and development since the Stone Age. All
aspects of human needs for materials are covered by tools, fuel, and buildings. Nowadays …
aspects of human needs for materials are covered by tools, fuel, and buildings. Nowadays …
Main group redox catalysis of organopnictogens: vertical periodic trends and emerging opportunities in group 15
JM Lipshultz, G Li, AT Radosevich - Journal of the American …, 2021 - ACS Publications
A growing number of organopnictogen redox catalytic methods have emerged—especially
within the past 10 years—that leverage the plentiful reversible two-electron redox chemistry …
within the past 10 years—that leverage the plentiful reversible two-electron redox chemistry …
Metal–CO bonding in mononuclear transition metal carbonyl complexes
G Frenking, I Fernández, N Holzmann, S Pan… - Jacs Au, 2021 - ACS Publications
DFT calculations have been carried out for coordinatively saturated neutral and charged
carbonyl complexes [M (CO) n] q where M is a metal atom of groups 2–10. The model …
carbonyl complexes [M (CO) n] q where M is a metal atom of groups 2–10. The model …
autodE: automated calculation of reaction energy profiles—application to organic and organometallic reactions
TA Young, JJ Silcock, AJ Sterling… - Angewandte Chemie, 2021 - Wiley Online Library
Calculating reaction energy profiles to aid in mechanistic elucidation has long been the
domain of the expert computational chemist. Here, we introduce autodE (https://github …
domain of the expert computational chemist. Here, we introduce autodE (https://github …
Stable ketenyl anions via ligand exchange at an anionic carbon as powerful synthons
Under an atmosphere of carbon monoxide (CO), a (phosphino) diazomethyl anion salt [[P]‐
CN2][K (18‐C‐6)(THF)](1)([P]=[(CH2)(NDipp)] 2P; 18‐C‐6= 18‐crown‐6; Dipp= 2, 6 …
CN2][K (18‐C‐6)(THF)](1)([P]=[(CH2)(NDipp)] 2P; 18‐C‐6= 18‐crown‐6; Dipp= 2, 6 …
An isolable germylyne radical with a one-coordinate germanium atom
D Wang, C Zhai, Y Chen, Y He, X Chen, S Wang… - Nature Chemistry, 2023 - nature.com
Abstract Carbynes (R–C:°), species that bear a monovalent carbon atom with three non-
bonding valence electrons, are important intermediates and potentially useful in organic …
bonding valence electrons, are important intermediates and potentially useful in organic …
The periodic table and the physics that drives it
Mendeleev's introduction of the periodic table of elements is one of the most important
milestones in the history of chemistry, as it brought order into the known chemical and …
milestones in the history of chemistry, as it brought order into the known chemical and …
Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
FM Bickelhaupt, CF Guerra, M Mitoraj… - Physical Chemistry …, 2022 - pubs.rsc.org
We discuss the fundamental aspects of the EDA-NOCV method and address some critical
comments that have been made recently. The EDA-NOCV method unlike most other …
comments that have been made recently. The EDA-NOCV method unlike most other …
The oxidation state in low-valent beryllium and magnesium compounds
Low-valent group 2 (E= Be and Mg) stabilized compounds have been long synthetically
pursued. Here we discuss the electronic structure of a series of Lewis base-stabilized Be …
pursued. Here we discuss the electronic structure of a series of Lewis base-stabilized Be …