Results 41 to 50 of about 4,406,611 (299)
With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments.
Arnold, J. O.
core +4 more sources
Computational approaches to shed light on molecular mechanisms in biological processes [PDF]
, 2006 Computational approaches based on Molecular Dynamics simulations, Quantum Mechanical methods and 3D Quantitative Structure-Activity Relationships were employed by computational chemistry groups at the University of Milano-Bicocca to study biological ...
Bonati, L +10 more
core +1 more source
GoodVibes: automated thermochemistry for heterogeneous computational chemistry data
F1000Research, 2020 GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of translational, rotational, vibrational and electronic partition functions ...
Guilian Luchini +3 more
semanticscholar +1 more source
Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design [PDF]
International Journal of Quantum Chemistry, Volume 114, Issue 13,
pages 823-837, 5 July 2014, 2014 The rational design of molecules and materials is becoming more and more important. With the advent of powerful computer systems and sophisticated algorithms, quantum chemistry plays an important role in rational design. While traditional quantum chemical approaches predict the properties of a predefined molecular structure, the goal of inverse quantum
arxiv +1 more source
Environmental Chemistry LettersThe excessive reliance on fossil fuels has resulted in an energy crisis, environmental pollution, and health problems, calling for alternative fuels such as biodiesel.
Ahmed I. Osman +7 more
semanticscholar +1 more source
Maple's Quantum Chemistry Package in the Chemistry Classroom [PDF]
J. Chem. Educ. 97, 3658-3666 (2020), 2019 An introduction to the Quantum Chemistry Package (QCP), implemented in the computer algebra system Maple, is presented. The QCP combines sophisticated electronic structure methods and Maple's easy-to-use graphical interface to enable computation and visualization of the electronic energies and properties of molecules.
arxiv +1 more source
, 2017 In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks
N. Mardirossian, M. Head‐Gordon
semanticscholar +1 more source
Autonomy and Automation. Computational modeling, reduction, and explanation in quantum chemistry [PDF]
, 2014 This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab initio methods in quantum chemistry will be investigated to draw two lessons from the analysis ...
Lenhard, Johannes
core +3 more sources
The density matrix renormalization group for ab initio quantum chemistry [PDF]
, 2014 During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of the full ...
Van Neck, Dimitri, Wouters, Sebastian
core +2 more sources
High-Order Methods for Hypersonic Flows with Strong Shocks and Real Chemistry [PDF]
, 2022 We compare high-order methods including spectral difference (SD), flux reconstruction (FR), the entropy-stable discontinuous Galerkin spectral element method (ES-DGSEM), modal discontinuous Galerkin methods, and WENO to select the best candidate to simulate strong shock waves characteristic of hypersonic flows. We consider several benchmarks, including
arxiv +1 more source