Results 81 to 90 of about 92,868 (198)

A mode-coupling theory analysis of the rotation driven translational motion of aqueous polyatomic ions

, 2017
In contrast to simple monatomic alkali and halide ions, complex polyatomic ions like nitrate, acetate, nitrite, chlorate etc. have not been studied in any great detail.
Bagchi, Biman, Banerjee, Puja
core   +1 more source

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  

Atomic force microscopy simulations for CO-functionalized tips with deep learning

Machine Learning: Science and Technology
Atomic force microscopy (AFM) operating in the frequency modulation mode with a metal tip functionalized with a CO molecule is able to image the internal structure of molecules with an unprecedented resolution. The interpretation of these images is often
Jaime Carracedo-Cosme, Prokop Hapala, Rubén Pérez   +2 more
doaj   +1 more source

Nonlinear Elasticity of Single Collapsed Polyelectrolytes

, 2004
Nonlinear elastic responses of short and stiff polyelectrolytes are investigated by dynamic simulations on a single molecule level. When a polyelectrolyte condensate undergoes a mechanical unfolding, two types of force-extension curves, i.e., a force ...
C. G. Baumann, G. E. Plum, G. S. Manning, Hirofumi Wada, J. Israelachvili, M. Doi, Masaki Sano, P. G. de Gennes, R. R. Netz, W. M. Gelbart, Yoshihiro Murayama   +10 more
core   +1 more source

Structure, Flexibility and Intramolecular Forces Observed on Individual Proteins Using Afm

Microscopy and Microanalysis, 1999
Abstract Atomic force microscopy (AFM) allows the surfaces of native biological macromolecules to be imaged in aqueous solution with submolecular resolution. Short range forces govern the interactions between the AFM tip and the sample and produce the submolecular information of high resolution topographs.
Daniel J Müller, Andreas Engel
openaire   +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

Consistent coarse-graining strategy for polymer solutions in the thermal crossover from Good to Theta solvent

, 2013
We extend our previously developed coarse-graining strategy for linear polymers with a tunable number n of effective atoms (blobs) per chain [D'Adamo et al., J. Chem. Phys.
Andrea Pelissetto, Carlo Pierleoni, de Gennes P. G., des Cloizeaux J., Flory P., Freed K. F., Giuseppe D'Adamo, Hansen J. P., Sokal A. D., Yamakawa H.   +9 more
core   +1 more source

Computational design of phenoxazine and phenothiazine dye sensitizers with improved charge separation for application in DSSCs: a DFT study

Discover Chemistry
This study utilizes DFT and TD-DFT calculations at the B3LYP/6-31G(d,p) level to design and evaluate eight metal-free organic dye sensitizers for DSSCs, comprising phenoxazine (POD1–POD4) and phenothiazine (PZD1–PZD4) donor groups, thiophene-based π ...
William Ojoniko Anthony, Muhammed Kabir Abubakar, Kehinde Gabriel Obiyenwa, Ibrahim Olasegun Abdulsalami, Olalekan Wasiu Salaw, Banjo Semire   +5 more
doaj   +1 more source