Results 31 to 40 of about 129,978 (318)

TO THE PROBLEM OF STABILITY/INSTABILITY OF BIMETALLIC STRUCTURES Co (CORE)/ Au (SHELL) AND Au (CORE)/ Co (SHELL): ATOMISTIC SIMULATION

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2019
In this work, we performed atomistic modeling of the behavior of Co (core) – Au (shell) and Au (core) – Co (shell) during thermal exposure in order to study the stability/instability problem for the above nanostructures using the tight binding potential ...
N.Yu. Sdobnyakov, V.M. Samsonov, A.Yu. Kolosov, S.A. Vasilyev, V.S. Myasnichenko, D.N. Sokolov, K.G. Savina, A.D. Veselov   +7 more
doaj   +1 more source

Local cation ordering in compositionally complex Ruddlesden–Popper n = 1 oxides

APL Materials, 2023
The Ruddlesden–Popper (RP) layered perovskite structure is of great interest due to its inherent tunability, and the emergence and growth of the compositionally complex oxide (CCO) concept endows the RP family with further possibilities.
Bo Jiang, Krishna Chaitanya Pitike, De-Ye Lin, Stephen C. Purdy, Xin Wang, Yafan Zhao, Yuanpeng Zhang, Peter Metz, Antonio Macias, Harry M. Meyer III, Albina Y. Borisevich, Jiaqiang Yan, Valentino R. Cooper, Craig A. Bridges, Katharine Page   +14 more
doaj   +1 more source

A Hierarchical Approach to Protein Molecular Evolution [PDF]

, 1999
Biological diversity has evolved despite the essentially infinite complexity of protein sequence space. We present a hierarchical approach to the efficient searching of this space and quantify the evolutionary potential of our approach with Monte Carlo ...
Crameri, Cwirla, Davidson, Devlin, Fisch, Gilbert, Gilbert, Gram, Griffiths, Hawkins, Kamtekar, Kauffman, Kauffman, Kepler, L. D. Bogarad, Lawrence, M. W. Deem, Maeshiro, Mandecki, Moore, Netzer, Patten, Pennisi, Perelson, Riddle, Scott, Shapiro, Shapiro, Stemmer, Stemmer, Zhang   +30 more
core   +2 more sources

Systematic Molecular Differentiation in Starless Cores [PDF]

, 2001
(Abridged) We present evidence that low-mass starless cores, the simplest units of star formation, are systematically differentiated in their chemical composition.
Andre P., Bacmann A., Bernes C., C. Comito, C. M. Walmsley, Charnley S. B., Danby G., Flower D. R., Kramer C., Larson R. B., Lemme C., Little L. T., Lovas F. J., Lucas R., M. Tafalla, Menten K. M., Monteiro T., Morata O., Nejad L. A. M., P. C. Myers, P. Caselli, Pastor J., Stutzki J., Stutzki J., Taylor S. D., Ungerechts H., Walmsley C. M., Ward-Thompson D.   +27 more
core   +2 more sources

Monte Carlo optimization based QSAR modeling of the cytotoxicity of acrylic acid-based dental monomers [PDF]

Journal of the Serbian Chemical Society
Acrylic acid derivatives are extensively utilized as initial monomers in dental materials. Nevertheless, these substances exhibit cytotoxicity towards different cell types, a phenomenon that must be reduced in future materials.
Bošković Mirjana, Stanković Saša, Živković Jelena V., Veselinović Aleksandar M.   +3 more
doaj   +1 more source

Monte Carlo optimization based QSAR modeling of angiotensin II receptor antagonists

Acta Chimica Slovenica, 2023
The pathogenesis of essential hypertension, congestive heart failure, and reno-vascular hypertension is related to angiotensin II. This study presents QSAR modeling for a set of compounds acting as angiotensin II receptor antagonists based on the Monte ...
Nemanja Nikolić, Tomislav Kostić, Mlađan Golubović, Tamara Nikolić, Marija Marinković, Velimir Perić, Sara Mladenović, Aleksandar Veselinovic   +7 more
doaj   +1 more source

LigninGraphs: lignin structure determination with multiscale graph modeling

Journal of Cheminformatics, 2022
Lignin is an aromatic biopolymer found in ubiquitous sources of woody biomass. Designing and optimizing lignin valorization processes requires a fundamental understanding of lignin structures.
Yifan Wang, Jake Kalscheur, Elvis Ebikade, Qiang Li, Dionisios G. Vlachos   +4 more
doaj   +1 more source

Computational characterization and prediction of metal-organic framework properties [PDF]

, 2015
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at ...
Coudert, François-Xavier, Fuchs, Alain H.   +1 more
core   +1 more source

Quantum and molecular mechanical Monte Carlo techniques for modeling condensed‐phase reactions [PDF]

WIREs Computational Molecular Science, 2014
A recent review (Acevedo O, Jorgensen WL. Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions. Acc Chem Res 2010, 43:142–151) examined our use and development of a combined quantum and molecular mechanical (QM/MM) technique for modeling organic and enzymatic reactions.
Orlando, Acevedo, Wiliiam L, Jorgensen
openaire   +2 more sources

VGAE-MCTS: A New Molecular Generative Model Combining Variational Graph Auto-Encoder and Monte Carlo Tree Search [PDF]

, 2023
Hiroaki Iwata, Taichi Nakai, Takuto Koyama, Shigeyuki Matsumoto, Ryosuke Kojima, Yasushi Okuno   +5 more
  +6 more sources