Results 181 to 190 of about 4,431,399 (381)

Computational Chemistry on Quantum Computers

, 2019
The purpose of this experiment was to use the known analytical techniques to study the creation, simulation, and measurements of molecular Hamiltonians. The techniques used consisted of the Linear Combination of Atomic Orbitals (LCAO), the Linear Combination of Unitaries (LCU), and the Phase Estimation Algorithm (PEA).
openaire   +2 more sources

Advancing Digital Transformation in Material Science: The Role of Workflows Within the MaterialDigital Initiative

Advanced Engineering Materials, EarlyView.
The MaterialDigital initiative drives the digital transformation of material science by promoting findable, accessible, interoperable, and reusable principles and enhancing data interoperability. This article explores the role of scientific workflows, highlights challenges in their adoption, and introduces the Workflow Store as a key tool for sharing ...
Simon Bekemeier, Celso Ricardo Caldeira Rêgo, Han Lin Mai, Ujjal Saikia, Osamu Waseda, Markus Apel, Felix Arendt, Alexander Aschemann, Bernd Bayerlein, Robert Courant, Gordian Dziwis, Florian Fuchs, Ulrich Giese, Kurt Junghanns, Mohamed Kamal, Lukas Koschmieder, Sebastian Leineweber, Marc Luger, Marco Lukas, Jürgen Maas, Jana Mertens, Björn Mieller, Ludger Overmeyer, Norbert Pirch, Jan Reimann, Sebastian Schröck, Philipp Schulze, Jörg Schuster, Alexander Seidel, Oleg Shchyglo, Marek Sierka, Frank Silze, Simon Stier, Marvin Tegeler, Jörg F. Unger, Matthias Weber, Tilmann Hickel, Jörg Schaarschmidt   +37 more
wiley   +1 more source

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review. [PDF]

ACS Eng Au, 2023
Alizadeh Sahraei A, Azizi D, Mokarizadeh AH, Boffito DC, Larachi F.   +4 more
europepmc   +1 more source

Consolidate Overview of Ribonucleic Acid Molecular Dynamics: From Molecular Movements to Material Innovations

Advanced Engineering Materials, EarlyView.
Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley   +1 more source

The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]

Chemistry, 2022
Rozza AM, Papp M, McFarlane NR, Harvey JN, Oláh J.   +4 more
europepmc   +1 more source

Computational Chemistry Column: Combined Quantum Mechanical and Molecular Mechanical Approaches

, 1998
Tiziana Mordasini, Walter Thiel
openalex   +2 more sources

Computational approaches of relativistic models in quantum chemistry [PDF]

, 2003
J. P. Desclaux, Jean Dolbeault, Maria J. Esteban, P. Indelicato, Éric Séré   +4 more
openalex   +1 more source

Powder Metallurgy and Additive Manufacturing of High‐Nitrogen Alloyed FeCr(Si)N Stainless Steel

Advanced Engineering Materials, EarlyView.
The alloying element Nitrogen enhances stainless steel strength, corrosion resistance, and stabilizes austenite. This study develops austenitic FeCr(Si)N steel production via powder metallurgy. Fe20Cr and Si3N4 are hot isostatically pressed, creating an austenitic microstructure.
Louis Becker, Felix Radtke, Jonathan Lentz, Santiago Benito, Christoph Broeckmann, Sebastian Weber   +5 more
wiley   +1 more source

Computational Fluid Dynamics Simulation of Chemical Reactors: Application of in Situ Adaptive Tabulation to Methane Thermochlorination Chemistry

, 1999
Jimmy J. Shah, Rodney O. Fox
openalex   +2 more sources

The Extensible Computational Chemistry Environment: A Problem Solving Environment for High Performance Theoretical Chemistry [PDF]

, 2003
Gary D. Black, Karen Schuchardt, Deborah K. Gracio, Bruce Palmer   +3 more
openalex   +1 more source