Results 231 to 240 of about 141,351 (257)

Crystal structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 – 250 K using neutron time-of-flight Laue diffraction

, 2015
A. Dominic Fortes, Dario Alfè, Eduardo Hernández, M. Gutmann   +3 more
openalex   +1 more source

Some Like It Hot –Structural Changes in Extremophile Rubredoxin at 120 °C

Angewandte Chemie, Volume 138, Issue 5, 28 January 2026.
We reveal the high temperature crystal structure of a hyperthermophilic (Pyrococcus furiosus) rubredoxin at 393 K (120 °C), together with multiple complementary structures down to 100 K. The results are compared with molecular dynamics calculations. Significant changes in H‐bonding are observed.
Tzanko Doukov, Igor Leontyev, Francis E. Jenney Jr., Dominic George, Stephen P. Cramer   +4 more
wiley   +2 more sources

Symmetrization of Strong Hydrogen Bond under High Pressure in Bihydroxide-Ion-Containing NaCu₂(SO₄)₂·H₃O₂ Revealed by Experimental Charge Density, Single-Crystal Electron Diffraction, and Neutron Diffraction Studies. [PDF]

J Am Chem Soc
Rejnhardt P, Gajda R, Woińska M, Parafiniuk J, Giester G, Miletich R, Wu Y, Poręba T, Mezouar M, Sutuła S, Góral T, Dera P, Woźniak K.   +12 more
europepmc   +1 more source

Si Isotope Fractionation in Metamorphic Rocks From Cryogenic Temperature Crystallographic Data and Quantum Phonon Model

Journal of Geophysical Research: Solid Earth, Volume 131, Issue 2, February 2026.
Abstract In this study, we demonstrate that it is possible to fit the resilience at the high temperature limit using only the atomic mean square displacement determined from cryogenic temperature single crystal diffraction data. Our method introduces the Debye phonon model, under which the atomic mean square displacement displays quantum behavior at ...
Dongzhou Zhang, Ming Chen, Bin Chen
wiley   +1 more source

Twinning in MAPbI₃ at room temperature uncovered through Laue neutron diffraction. [PDF]

Sci Rep, 2020
Breternitz J, Tovar M, Schorr S.
europepmc   +1 more source

Microstructure, mechanical, and thermal properties of compositionally complex (Hf,Zr,Nb,Ti)B2‒LaB6 ceramics

International Journal of Applied Ceramic Technology, Volume 23, Issue 1, February 2026.
Abstract Novel compositionally complex borides, (Hf,Zr,Nb,Ti)B2 and (Hf,Zr,Nb,Ti)B2‒LaB6, were fabricated using spark plasma sintering process. (Hf,Zr,Nb,Ti)B2‒LaB6 exhibits a dual‐phase microstructure, in which (Hf,Zr,Nb,Ti)B2 is a primary phase with the hexagonal structure and LaB6 is a secondary phase with a cubic structure.
Xin Chen, Lanh Trinh, Zilong Hua, Fei Wang, Xiang Zhang, Yongchul Yoo, Kaustubh Bawane, Yongfeng Lu, Bai Cui   +8 more
wiley   +1 more source

4-Methoxypicolinic Acid N-Oxide: One of the Shortest Hydrogen Bonds Known Characterized by Neutron Diffraction, Inelastic Neutron Scattering, Infrared Spectroscopy, and Periodic DFT Calculations. [PDF]

ACS Omega
Stare J, Grdadolnik J, Mason S, Albinati A, Eckert J.   +4 more
europepmc   +1 more source

Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid

Journal of Computational Chemistry, Volume 47, Issue 3, 30 January 2026.
This study presents a methodology for describing the relaxation of nuclear spins (with I > 1/2), applicable to ionic liquids of a general nature. Based on ab initio molecular dynamics, we demonstrate the importance of explicit solvation in calculating the relaxation times of the quadrupolar mechanism.
Luciano N. Vidal, Lucas C. Ducati, Jochen Autschbach   +2 more
wiley   +1 more source

Introduction of Structural Investigation using Single Crystal Neutron Diffraction

, 2013
Yukio Noda, Hiroyuki Kimura, Changhee Lee   +2 more
openalex   +2 more sources

Operando measurement of lattice strain in internal combustion engine components by neutron diffraction. [PDF]

Proc Natl Acad Sci U S A, 2020
Wissink ML, Chen Y, Frost MJ, Curran SJ, Rios O, Sims ZC, Weiss D, Stromme ET, An K.   +8 more
europepmc   +1 more source