[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
Machine learning approach to map the thermal conductivity of over 2,000 neoteric solvents for green energy storage applications
Interest in green neoteric solvents, such as ionic liquids (ILs) and deep eutectic solvents
(DESs), has increased dramatically in recent years due to their highly tunable properties …
(DESs), has increased dramatically in recent years due to their highly tunable properties …
Dielectric continuum methods for quantum chemistry
JM Herbert - Wiley Interdisciplinary Reviews: Computational …, 2021 - Wiley Online Library
This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
continuum electrostatics. Within quantum chemistry this formalism is sometimes …
Predicting the CO2 Capture Capability of Deep Eutectic Solvents and Screening over 1000 of their Combinations Using Machine Learning
Deep eutectic solvents (DESs) are a new class of environmentally friendly solvents that have
attracted the attention of many researchers. Since DESs have several practical applications …
attracted the attention of many researchers. Since DESs have several practical applications …
Effect of interlayer anions on [NiFe]-LDH nanosheet water oxidation activity
We synthesized nickel–iron layered double hydroxide ([NiFe]-LDH) nanosheets with
different interlayer anions to probe their role in water oxidation catalysis. In alkaline …
different interlayer anions to probe their role in water oxidation catalysis. In alkaline …
φ-Aromaticity in prismatic {Bi6}-based clusters
B Peerless, A Schmidt, YJ Franzke, S Dehnen - Nature Chemistry, 2023 - nature.com
The occurrence of aromaticity in organic molecules is widely accepted, but its occurrence in
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …
purely metallic systems is less widespread. Molecules comprising only metal atoms (M) are …
Molecular-based artificial neural network for predicting the electrical conductivity of deep eutectic solvents
Due to their unique features, deep eutectic solvents (DESs) are well-known as promising
and environmentally friendly solvents. Their use in various processes has recently become …
and environmentally friendly solvents. Their use in various processes has recently become …
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
The conductor‐like solvation model, as developed in the framework of the polarizable
continuum model (PCM), has been reformulated and newly implemented in order to …
continuum model (PCM), has been reformulated and newly implemented in order to …
Fast solvent screening via quantum chemistry: COSMO‐RS approach
F Eckert, A Klamt - AIChE Journal, 2002 - Wiley Online Library
COSMO‐RS, a general and fast methodology for the a priori prediction of thermophysical
data of liquids is presented. It is based on cheap unimolecular quantum chemical …
data of liquids is presented. It is based on cheap unimolecular quantum chemical …