Results 21 to 30 of about 106,304 (285)

Evolutionary Algorithm-Based Crystal Structure Prediction of Cu_xZn_yO_z Ternary Oxides. [PDF]

Molecules, 2023
Binary zinc(II) oxide (ZnO) and copper(II) oxide (CuO) are used in a number of applications, including optoelectronic and semiconductor applications. However, no crystal structures have been reported for ternary Cu-Zn-O oxides.
Kuklin MS, Karttunen AJ.
europepmc   +2 more sources

Sulfamethoxazole: Molecular docking and crystal structure prediction

Results in Chemistry, 2023
The conformational stability of sulfonamide derivatives was examined in the active site of the Dihydropteroate synthase enzyme. The best-docked conformer was identified via the molecular docking approach.
David Stephen Arputharaj, Meenashi Rajasekaran, P.V. Nidhin   +2 more
doaj   +1 more source

Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction

Science and Technology of Advanced Materials: Methods, 2022
We propose a highly efficient searching algorithm in crystal structure prediction. The searching algorithm is a hybrid of the evolutionary algorithm and Bayesian optimization. The evolutionary algorithm is widely used in crystal structure prediction, and
Tomoki Yamashita, Hiori Kino, Koji Tsuda, Takashi Miyake, Tamio Oguchi   +4 more
doaj   +1 more source

Crystal Structure Prediction of Binary Alloys via Deep Potential. [PDF]

Front Chem, 2020
Predicting crystal structure has been a challenging problem in physics and materials science for a long time. A reliable energy calculation engine combined with an efficient global search algorithm, such as particle swarm optimization algorithm or ...
Wang H, Zhang Y, Zhang L, Wang H.
europepmc   +2 more sources

Integration of generative machine learning with the heuristic crystal structure prediction code FUSE

, 2023
The prediction of new compounds via crystal structure prediction may transform how the materials chemistry community discovers new compounds. In the prediction of inorganic crystal structures there are two distinct classes of prediction; Performing ...
John B., Claridge, Matthew J., Rosseinsky, Christopher M., Collins, Hasan M., Sayeed, Taylor D., Sparks, George R., Darling   +5 more
core   +1 more source

Crystal structure prediction based on density functional theory [PDF]

, 2014
The atomic arrangements in solids fundamentally govern the physical properties of a material. In solid state physics, resolving the crystal structure is therefore one of the key approaches when investigating novel materials. However, experimental methods
Amsler, Maximilian Kei
core   +1 more source

EFFICIENT ORGANIC MOLECULAR CRYSTAL STRUCTURE PREDICTION USING THE DENSITY FUNCTIONAL TIGHT-BINDING METHOD

, 2023
Over the years, crystal structure prediction (CSP) has thrived as an area of research, spanning various scientific disciplines, and having significant applications in industries such as pharmaceuticals and agrochemicals.
Puja, Goyal, Yan, Jing, Yan, Yao, Maureen, Kitheka   +3 more
core   +1 more source

Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials

, 2022
First-principles crystal structure prediction (CSP) is the most powerful approach for materials discovery, enabling the prediction and evaluation of properties of new solid phases based only on a diagram of their underlying components.
Joseph M., Marrett, Hatem M., Titi, Mihails, Arhangelskis, Andrew J., Morris, James P., Darby, Yizhi, Xu, Tomislav, Friščić   +6 more
core   +1 more source

The 7th Blind Test of CSP Methods: Triumphs, Challenges and Insights [PDF]

Structural Dynamics
Crystalline forms are of high interest to industry and academia alike for the exquisite control they confer over physicochemical properties affecting functional material performance, the quality, safety and efficacy of medicines, as well as their ...
Susan M Reutzel-Edens, Lily M Hunnisett
doaj   +1 more source

Influences of electrostatic models on organic crystal structure prediction – a case study of pentacene

, 2022
Crystal structure prediction (CSP) is widely used to explore the molecular packing of organic semiconductors. The reliability of CSP is related to the accurate ranking of trial crystals, which is dependent on the description of the intermolecular ...
Guo, Chao, Yin, Shiwei, Wang, Yun
core   +1 more source