Data-driven strategies for accelerated materials design
R Pollice, G dos Passos Gomes… - Accounts of Chemical …, 2021 - ACS Publications
Conspectus The ongoing revolution of the natural sciences by the advent of machine
learning and artificial intelligence sparked significant interest in the material science …
learning and artificial intelligence sparked significant interest in the material science …
Production of furans from C 5 and C 6 sugars in the presence of polar organic solvents
Furfural and hydroxymethylfurfural are promising platform molecules for manufacturing
chemicals and fuel components. These furanic compounds are the product of the acid …
chemicals and fuel components. These furanic compounds are the product of the acid …
Condition-dependent Pd speciation and NO adsorption in Pd/zeolites
Metal ions exchanged on zeolites represent a unique bridge between heterogeneous solid
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …
materials and homogeneous inorganic chemistry. The complexing of exchanged metal ions …
Accuracy of DLPNO-CCSD (T): Effect of basis set and system size
The DLPNO-CCSD (T) method is designed to study large molecular systems at significantly
reduced cost relative to its canonical counterpart. However, the error in this approach is also …
reduced cost relative to its canonical counterpart. However, the error in this approach is also …
High-level quantum chemical prediction of C–F bond dissociation energies of perfluoroalkyl substances
W Lorpaiboon, J Ho - The Journal of Physical Chemistry A, 2023 - ACS Publications
In this study, 550 C–F bond dissociation energies (BDEs) of a variety of per-and
polyfluoroalkyl substances (PFASs) obtained from high-level DLPNO-CCSD (T)/CBS …
polyfluoroalkyl substances (PFASs) obtained from high-level DLPNO-CCSD (T)/CBS …
Assessment of DLPNO‐CCSD (T)‐F12 and its use for the formulation of the low‐cost and reliable L‐W1X composite method
In the present study, we have investigated the performance of RIJCOSX DLPNO‐CCSD (T)‐
F12 methods for a wide range of systems. Calculations with a high‐accuracy option …
F12 methods for a wide range of systems. Calculations with a high‐accuracy option …
How Accurate Are QM/MM Models?
Despite the success and widespread use of QM/MM methods in modeling (bio) chemically
important processes, their accuracy is still not well understood. A key reason is because …
important processes, their accuracy is still not well understood. A key reason is because …
Connecting gas-phase computational chemistry to condensed phase kinetic modeling: The state-of-the-art
M Edeleva, PHM Van Steenberge, MK Sabbe… - Polymers, 2021 - mdpi.com
In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not
only providing the ranking of chemical reactivities and energy barriers (eg, for optimal …
only providing the ranking of chemical reactivities and energy barriers (eg, for optimal …
Quantum chemical microsolvation by automated water placement
We developed a quantitative approach to quantum chemical microsolvation. Key in our
methodology is the automatic placement of individual solvent molecules based on the free …
methodology is the automatic placement of individual solvent molecules based on the free …
Accurate Thermochemistry for Main-Group Elements up to Xenon with the Wn-P34 Series of Composite Methods
B Chan - Journal of Chemical Theory and Computation, 2021 - ACS Publications
In the present study, we introduce the accurate W n-P34 quantum chemistry composite
methods with applicability to heavy p-block elements up to xenon. For a set of …
methods with applicability to heavy p-block elements up to xenon. For a set of …