Results 121 to 130 of about 3,606,632 (351)

Vibrational Spectroscopic and Quantum-Chemical Study of Indole–Ketone Hydrogen-Bonded Complexes

Molecules
This study investigates the structural and energetic properties of hydrogen-bonded complexes between indole and a range of aliphatic, cyclic, and aromatic ketones using a combined vibrational spectroscopic and quantum-chemical approach. FTIR measurements
Branislav Jović, Nataša Negru, Dušan Dimić, Branko Kordić   +3 more
doaj   +1 more source

Time‐Dependent Oxidation and Scale Evolution of a Wrought Co/Ni‐Based Superalloy

Advanced Engineering Materials, EarlyView.
This study shows how a new wrought Co/Ni‐based superalloy resists oxidation at 800 ∘$^\circ$C. The oxide scale changes from rough, fast‐growing spinel to a dense, protective chromia–alumina layer. Atom probe analysis reveals tiny refractory‐rich bubbles at the interface that mark the transition to long‐term, diffusion‐controlled protection ...
Cameron Crabb, Zachary T. Kloenne, Samuel R. Rogers, Chi Hang Dominik Kwok, Mark C. Hardy, Michele S. Conroy, David Dye   +6 more
wiley   +1 more source

Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study

, 1996
Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived:re(CC) = 1.1860(6) Å and re(CF) = 1.2835(4) Å.
Breidung, J., Hansen, T., Thiel, W.
core   +1 more source

Potential energy curves and spectroscopic properties of the low-lying states of CaH molecule

四川大学学报. 自然科学版, 2020
The potential energy curves (PECs) of the 10 low-lying states of calcium monohydride (CaH) have been calculated using the internally contracted multi-reference configuration interaction plus Davidson modification (icMRCI+Q) approach with core-valence ...
万冲, 宋晓书, 吕兵, 雷良建
doaj  

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source

Microstructure Evolution of a VMnFeCoNi High‐Entropy Alloy After Synthesis, Swaging, and Annealing

Advanced Engineering Materials, EarlyView.
The synthesis and processing (rotary swaging and annealing) of the novel VMnFeCoNi alloy is investigated, alongside the estimation of the grain size effect on hardness. Analysis of a wide grain size range of recrystallized microstructures (12–210 µm) reveals a low annealing twin density.
Aditya Srinivasan Tirunilai, Zeki Ayrildi, Buse Şen, Maik Rajkowski, Mathias Redondo Garcia, Markus Stricker, Guillaume Laplanche   +6 more
wiley   +1 more source

Ab initio study of ground and low excited states of NH radical

四川大学学报. 自然科学版, 2020
We study the ground state and low excited states of NH radical by using the CCSD(T) method in the coupled cluster theory and the secondary configuration interaction QCISD(T) method combined with the aug-cc- pv5z basis set.
LEI Liang-Jian, WAN Chong, WANG Xing-Wei, SONG Xiao-Shu   +3 more
doaj  

Hydrogen‐Assisted Fracture of Iron‐Based Fe–Ni–Al Alloys

Advanced Engineering Materials, EarlyView.
Principal relations and fracture mechanisms of single‐phase and precipitate‐strengthened Fe–Ni–Al alloys subjected to prior electrochemical hydrogen charging are identified. The mechanisms of hydrogen effect on strength and microhardness are discussed, including hydrogen‐induced increase in microhardness and the role of hydrogen in fracture behavior ...
Nataliya Yadzhak, Olha Zvirko, Rostyslav Leshchak, Hryhoriy Nykyforchyn   +3 more
wiley   +1 more source

Spectroscopic constants and anharmonic force field of thiirane: a theoretical study

The potential interstellar medium molecule, thiirane, has received considerable attention of experimental and theoretical studies in recent years. The anharmonic force field and spectroscopic constants of thiirane are calculated using CCSD(T) and B3LYP ...
Xiao-Min Song (17987047), Wei-Xiu Pang (17987041), Yun-Bin Sun (17987044), Jian-Jun Zhao (543891), Mei-Shan Wang (475070)   +4 more
core   +1 more source

A calculation of the spectroscopic constants for several states of NF A calculation of the spectroscopic constants for several states of NF

, 2020
. Spectroscopic constants for NF are determined from a Dunham analysis of potential energy curves computed previously by means of a valence configuration interaction method. Results are presented for several experimentally known and unknown states within
K E Banyard, D J Ellis
core