Results 131 to 140 of about 2,372,774 (365)

Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics [PDF]

, 2011
We studied the thermal decomposition and subsequent reaction of the energetic material nitromethane (CH_3NO_2) using molecular dynamics with ReaxFF, a first principles-based reactive force field.
Goddard, William A., III, Han, Si-ping, Strachan, Alejandro, van Duin, Adri C. T.   +3 more
core  

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential

Journal of Physical Chemistry B
We present a comprehensive study investigating the potential gain in accuracy for calculating absolute solvation free energies (ASFE) using a neural network potential to describe the intramolecular energy of the solute.
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam L. Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey P. F. Wood, M. Wieder, S. Boresch   +9 more
semanticscholar   +1 more source

Spin and Charge Control of Topological End States in Chiral Graphene Nanoribbons on a 2D Ferromagnet

Advanced Materials, EarlyView.
Chiral graphene nanoribbons on a ferromagnetic gadolinium‐gold surface alloy display tunable spin and charge states at their termini. Atomic work function variations and exchange fields enabe transitions between singlet, doublet, and triplet configurations.
Leonard Edens, Francisco Romero‐Lara, Trisha Sai, Kalyan Biswas, Manuel Vilas‐Varela, Thomas Frederiksen, Diego Peña, Fabian Schulz, Jose Ignacio Pascual   +8 more
wiley   +1 more source

Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone monohydrate

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title hydrated hybrid compound C14H14N2OS2·H2O, the planar imidazo[1,2-a]pyridine ring system is linked to the 1,3-dithiolane moiety by an enone bridge.
Yvon Bibila Mayaya Bisseyou, Mahama Ouattara, Pénétjiligué Adama Soro, R. C. A. Yao-Kakou, Abodou Jules Tenon   +4 more
doaj   +1 more source

Nonequilibrium vibrational population and donor-acceptor vibrations affecting rates of radiationless transitions

, 2018
An analytical theory is developed for radiationless transitions in molecules characterized by nonequilibrium populations of their vibrational modes. Several changes to the standard transition-state framework follow from nonequilibrium conditions: (i) non-
Matyushov, Dmitry V.
core   +1 more source

HspB1 phosphorylation regulates its intramolecular dynamics and mechanosensitive molecular chaperone interaction with filamin C

Science Advances, 2019
The molecular chaperone HspB1 regulates the biomechanical extension of the heart muscle protein filamin C upon stress. Mechanical force–induced conformational changes in proteins underpin a variety of physiological functions, typified in muscle ...
M. Collier, T. Alderson, C. Villiers, D. Nicholls, Heidi Y. Gastall, Timothy M. Allison, Timothy M. Allison, M. Degiacomi, M. Degiacomi, He Jiang, G. Mlynek, D. Fürst, P. F. Ven, K. Djinović-Carugo, K. Djinović-Carugo, A. Baldwin, H. Watkins, K. Gehmlich, K. Gehmlich, J. Benesch   +19 more
semanticscholar   +1 more source

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
wiley   +1 more source

Parameters influencing high-efficiency transfection of bacterial artificial chromosomes into cultured mammalian cells

BioTechniques, 2003
Although bacterial artificial chromosomes (BACs) provide a well-characterized resource for the analysis of large chromosomal domains, low transfection rates have proven a significant limitation for their use in cell culture models.
William J. Montigny, Stephanie F. Phelps, Sharon Illenye, Nicholas H. Heintz   +3 more
doaj   +1 more source

Peptide‐Induced Ferroelectricity in Charge‐Transfer Supramolecular Materials

Advanced Materials, EarlyView.
Bio‐inspired supramolecular charge‐transfer amphiphiles self‐assemble into nanoribbons in water, where peptide chirality‐induced symmetry breaking generates robust ferroelectricity across multiple systems. These water‐processable organic ferroelectrics also enhance neuronal outgrowth and electrophysiological maturity, offering a versatile strategy for ...
James V. Passarelli, Yang Yang, Cara S. Smith, Jing Hao, Dhwanit R. Dave, Ashwin Narayanan, Zaida Álvarez, Broderick K. Johnson, Kelly A. Marshall, Ivan Fithian, Hiroaki Sai, Ruomeng Qiu, Charlotte L. Stern, Liam C. Palmer, Evangelos Kiskinis, Samuel I. Stupp   +15 more
wiley   +1 more source

Organic Electrochemical Transistors for Neuromorphic Devices and Applications

Advanced Materials, EarlyView.
Organic electrochemical transistors are emerging as promising platforms for neuromorphic devices that emulate neuronal and synaptic activities and can seamlessly integrate with biological systems. This review focuses on resultant organic artificial neurons, synapses, and integrated devices, with an emphasis on their ability to perform neuromorphic ...
Kexin Xiang, Jiajun Song, Hong Liu, Junxin Chen, Feng Yan   +4 more
wiley   +1 more source