Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Automated molecular cluster growing for explicit solvation by efficient force field and tight binding methods
An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …
Chemoton 2.0: autonomous exploration of chemical reaction networks
Fueled by advances in hardware and algorithm design, large-scale automated explorations
of chemical reaction space have become possible. Here, we present our approach to an …
of chemical reaction space have become possible. Here, we present our approach to an …
The subsystem quantum chemistry program Serenity
N Niemeyer, P Eschenbach… - Wiley …, 2023 - Wiley Online Library
Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …
chemistry software that provides an extensive development platform focused on quantum …
Autonomous reaction network exploration in homogeneous and heterogeneous catalysis
Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …
may pave the way to make computational catalysis on a par with experimental research in …
A human-machine interface for automatic exploration of chemical reaction networks
Autonomous reaction network exploration algorithms offer a systematic approach to explore
mechanisms of complex chemical processes. However, the resulting reaction networks are …
mechanisms of complex chemical processes. However, the resulting reaction networks are …
Subsystem density‐functional theory (update)
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
Solvent dynamics are critical to understanding carbon dioxide dissolution and hydration in water
JMP Martirez, EA Carter - Journal of the American Chemical …, 2023 - ACS Publications
Simulations of carbon dioxide (CO2) in water may aid in understanding the impact of its
accumulation in aquatic environments and help advance technologies for carbon capture …
accumulation in aquatic environments and help advance technologies for carbon capture …
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
Data-driven synthesis planning has seen remarkable successes in recent years by virtue of
modern approaches of artificial intelligence that efficiently exploit vast databases with …
modern approaches of artificial intelligence that efficiently exploit vast databases with …