Results 1 to 10 of about 227,036 (150)

Theoretical and Computational Chemistry

CHIMIA, 2010
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj   +3 more sources

Computational Chemistry Column: Computers in Chemistry Teaching

CHIMIA, 1991
J. Weber, H. Huber, H. P. Weber
doaj   +6 more sources

Computational Chemistry

CHIMIA, 2007
Swiss Chemical Society
doaj   +3 more sources

Computational chemistry [PDF]

Computing in Science & Engineering, 2000
Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to
Donald G. Truhlar, B. Vincent McKoy
openaire   +4 more sources

Best-Practice DFT Protocols for Basic Molecular Computational Chemistry** [PDF]

Angewandte Chemie - International Edition, 2022
Markus Bursch, Jan-Michael Mewes, Stefan Grimme   +2 more
exaly   +2 more sources

Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview [PDF]

Molecules
Chujie Li, Zhengwen Li, Mohamed Moalin
exaly   +2 more sources

Competing excitation paths in luminescent heterobimetallic Ln-Al complexes: Unraveling interactions via experimental and theoretical investigations

iScience, 2023
Summary: The interest for heterometallic lanthanide-d or-p metal (Ln-M) complexes is growing because of a potential cooperative or synergistic effect related to the proximity of two different metals in the same molecular architecture affording special ...
Luca Bellucci, Silvia Carlotto, Gregorio Bottaro, Luca Babetto, Luca Labella, Elisa Gallo, Fabio Marchetti, Simona Samaritani, Lidia Armelao   +8 more
doaj   +1 more source

Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

iScience, 2021
Summary: New photocatalysts are traditionally identified through trial-and-error methods. Machine learning has shown considerable promise for improving the efficiency of photocatalyst discovery from a large potential pool. Here, we describe a multi-step,
Haoxin Mai, Tu C. Le, Takashi Hisatomi, Dehong Chen, Kazunari Domen, David A. Winkler, Rachel A. Caruso   +6 more
doaj   +1 more source

Deep learning for computational chemistry [PDF]

Journal of Computational Chemistry, 2017
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning, a machine learning algorithm based on multilayer neural networks.
Garrett B. Goh, Nathan O. Hodas, Abhinav Vishnu   +2 more
openaire   +3 more sources

Computational Chemistry on Quantum Computers

CoRR, 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