Results 131 to 140 of about 1,035,532 (286)
Molecular modeling for physical property prediction [PDF]
, 2006 Multiscale modeling is becoming the standard approach for process study in a broader framework that promotes computer aided integrated product and process design.
Joulia, Xavier, Gerbaud, Vincent
core
Advanced Functional Materials, EarlyView.Solution‐processed Cu(bdc) forms prototypical MOF thin films for which a multitude of not fully satisfactory structural models have been suggested. Combining rotating grazing‐incidence diffraction and X‐ray reflectivity on two complementary samples with density‐functional theory, we first discard the previously suggested models and then identify a non ...
Narges Taghizade +7 more
wiley +1 more source
Тонкие химические технологии, 2011 Quantum chemical modeling of some processes, occurring upon extraction of rare and trace elements by organophosphorus acids, was performed. The initial state of a metal cation in the aqueous phase and of the extractant in a non-polar solvent is ...
P. P. Kochetkov +3 more
doaj
APL QuantumDespite their simplicity, quantum harmonic oscillators are ubiquitous in the modeling of physical systems. They are able to capture universal properties that serve as references for the more complex systems found in nature.
Benedikt M. Reible +2 more
doaj +1 more source
Designed Lewis Acid–Base Passivation for High Performance Perovskite Solar Cells
Advanced Functional Materials, EarlyView.ABSTRACT Silicon's high cost and long energy payback time remain major barriers to the global expansion of solar power. In contrast, metal–halide perovskites offer abundant, solution‐processable absorbers, and have achieved efficiencies of 25%–30%, positioning them as strong competitors to silicon.
Afna Manaf +4 more
wiley +1 more source
InorganicsCurrently, a promising direction of study is the use of biologically active coordination compounds in the pharmacopoeia and the creation of effective bactericidal drugs, biomaterials, and enzyme modulators on that basis.
Alena V. Kadomtseva +3 more
doaj +1 more source
Quantum drug discovery: a hybrid quantum graph neural network–variational quantum eigensolver framework for serine neutralization [PDF]
Quantum computing has emerged as a powerful tool for modeling molecular systems with high accuracy, accelerating the search for novel therapeutic targets.
Javier Villalba-Díez +1 more
core +1 more source
Glissile Interphase Boundaries Enable Collective Phase Switching in Epitaxial Polar Oxides
Advanced Functional Materials, EarlyView.A triple point is identified in the phase diagram of low‐symmetry epitaxial BiFeO3 thin film along with an extended regime of phase competition associated with a flattened energy landscape. The electromechanical response is shown to be governed by correlated interphase‐boundary motion, including scale‐free avalanche dynamics characteristic of systems ...
Mohammad Moein Seyfouri +11 more
wiley +1 more source
A quantum chemical dataset of interacting molecular pairs for chemical reaction studies
Journal of CheminformaticsUnderstanding molecular interactions beyond single-molecule properties is critical for studying real-world chemical systems. Quantum chemical calculations of molecule–molecule interactions are computationally demanding, making large, publicly available ...
Seunghun Jang, Gyoung S. Na
doaj +1 more source
Quantum‐Chemical Modeling of Free‐Radical Polymerization
Macromolecular Theory and Simulations, 2009 AbstractThis article reviews recent progress in the application of quantum chemistry to radical polymerization processes, with a principle focus on establishing the current ‘best‐practice’ methodology for obtaining chemically accurate calculations. The scope and limitations of computational chemistry for this field are also discussed, and some of its ...
openaire +2 more sources