Results 31 to 40 of about 1,397,612 (367)

Molecular self-organization: Predicting the pattern diversity and lowest energy state of competing ordering motifs [PDF]

, 2010
Self-organized monolayers of highly flexible \Frechet dendrons were deposited on graphite surfaces by solution casting. Scanning tunneling microscopy (STM) reveals an unprecedented variety of patterns with up to seven stable hierarchical ordering motifs ...
A. I. Kitaigrorodskii, A. Malecki, B. A. Hermann, C. Rohr, E. Frey, M. Balbás Gambra, M. S. Malarek, T. Franosch   +7 more
core   +2 more sources

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

Computational structure‐based drug design: Predicting target flexibility [PDF]

, 2018
The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X., Dreher J., Khago D., Li Y., Samuel G.   +4 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

Multiple molecular dynamics time-scales in Hybrid Monte Carlo fermion simulations [PDF]

Nucl.Phys.Proc.Suppl.119:985-987,2003, 2002
A scheme for separating the high- and low-frequency molecular dynamics modes in Hybrid Monte Carlo (HMC) simulations of gauge theories with dynamical fermions is presented. The algorithm is tested in the Schwinger model with Wilson fermions.
arxiv   +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

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

Sampling from a polytope and hard-disk Monte Carlo [PDF]

Journal of Physics: Conference Series, Volume 454, Issue 1, article id. 012031 (2013), 2013
The hard-disk problem, the statics and the dynamics of equal two-dimensional hard spheres in a periodic box, has had a profound influence on statistical and computational physics. Markov-chain Monte Carlo and molecular dynamics were first discussed for this model. Here we reformulate hard-disk Monte Carlo algorithms in terms of another classic problem,
arxiv   +1 more source

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