Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods.
Alexandre Tkatchenko+2 more
exaly +4 more sources
A Perspective on Sustainable Computational Chemistry Software Development and Integration. [PDF]
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer ...
Di Felice R+24 more
europepmc +2 more sources
MLatom 3: A Platform for Machine Learning-Enhanced Computational Chemistry Simulations and Workflows. [PDF]
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows.
Dral PO+17 more
europepmc +3 more sources
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. [PDF]
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages.
Li Manni G+107 more
europepmc +2 more sources
Open-Source Machine Learning in Computational Chemistry. [PDF]
The field of computational chemistry has seen a significant increase in the integration of machine learning concepts and algorithms. In this Perspective, we surveyed 179 open-source software projects, with corresponding peer-reviewed papers published ...
Hagg A, Kirschner KN.
europepmc +2 more sources
Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. [PDF]
Nowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties.
Bursch M, Mewes JM, Hansen A, Grimme S.
europepmc +2 more sources
Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. [PDF]
Computational pharmacology and chemistry of drug-like properties along with pharmacokinetic studies have made it more amenable to decide or predict a potential drug candidate.
Ahmad I+5 more
europepmc +2 more sources
Post-Hartree-Fock method in Quantum Chemistry for Quantum Computer [PDF]
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices.
Nakanishi, Ken M.+3 more
arxiv +3 more sources
Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art. [PDF]
In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic ...
Edeleva M+3 more
europepmc +2 more sources
Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry. [PDF]
The rapid development of modern computational chemistry has led to a growing need to understand the microscopic mechanisms determining the properties of molecular and solid materials at an atomic level.
Hu W, Chen M.
europepmc +2 more sources