DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
Earth-abundant photocatalyst for H2 generation from NH3 with light-emitting diode illumination
Catalysts based on platinum group metals have been a major focus of the chemical industry
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …
for decades. We show that plasmonic photocatalysis can transform a thermally unreactive …
Emerging Atomistic Modeling Methods for Heterogeneous Electrocatalysis
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …
enable a sustainable future. However, its complexity makes it challenging to accurately and …
Exploiting chemistry and molecular systems for quantum information science
The power of chemistry to prepare new molecules and materials has driven the quest for
new approaches to solve problems having global societal impact, such as in renewable …
new approaches to solve problems having global societal impact, such as in renewable …
Machine learning for electronically excited states of molecules
J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts
Syngas, an extremely important chemical feedstock composed of carbon monoxide and
hydrogen, can be generated through methane (CH4) dry reforming with CO2. However …
hydrogen, can be generated through methane (CH4) dry reforming with CO2. However …
Understanding catalytic activity trends in the oxygen reduction reaction
Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic
oxygen reduction reaction (ORR) activity of materials has not improved significantly over the …
oxygen reduction reaction (ORR) activity of materials has not improved significantly over the …
[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 …
Computational approach to molecular catalysis by 3d transition metals: challenges and opportunities
Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …