Results 101 to 110 of about 1,610,034 (354)

Vibrational properties of hexagonal boron nitride: Inelastic x-ray scattering and Ab initio calculations [PDF]

, 2007
peer reviewedThe phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations.
Taniguchi, M., Bosak, A., Krisch, M., Serrano, J., Kanda, H., Rubio, A., Serrano Gutiérrez, Jorge, Arenal, R., Watanabe, Kenji, Rubio, Angel, Watanabe, K., Taniguchi, T., Wirtz, L., Arenal, Raúl, Wirtz, Ludger   +14 more
core   +1 more source

Spatial‐Compatibility‐Assisted Molecular Intercalation in MXenes

Advanced Materials, EarlyView.
This work demonstrates a solvent–free NH4F–mediated route for simultaneous Al removal and molecular intercalation in MXenes. Intercalants are selected by comparing their crystallographic X, Y, and Z dimensions with the MXene interlayer spacing, establishing a spatial‐compatibility criterion that rationalizes guest–host matching and enables predictive ...
Minhao Sheng, Xiaoqing Bin, Xiangyang Liu, Yingji Zhao, Wenxiu Que, Yusuke Asakura, Yusuke Yamauchi   +6 more
wiley   +1 more source

High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy

npj Computational Materials
Molecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing ...
Pinghui Mo, Yujia Zhang, Zhuoying Zhao, Hanhan Sun, Junhua Li, Dawei Guan, Xi Ding, Xin Zhang, Bo Chen, Mengchao Shi, Duo Zhang, Denghui Lu, Yinan Wang, Jianxing Huang, Fei Liu, Xinyu Li, Mohan Chen, Jun Cheng, Bin Liang, Weinan E, Jiayu Dai, Linfeng Zhang, Han Wang, Jie Liu   +23 more
doaj   +1 more source

Electronic Properties of Disilane: An ab initio Calculation

physica status solidi (b), 2002
We calculate from first principles the electronic ground and excited state, geometrical and vibrational properties of the staggered and eclipsed disilane (Si 2 H 6 ) conformations. We find that, due to the rotation of a silyl group around the Si-Si axis, significant changes of the physical properties are induced.
Romero Castro, Aldo Humberto, kiwiTichauer, Miguel Germán, Ramírez Leiva, Ricardo   +2 more
openaire   +3 more sources

Vacancy Mediated Desorption of Hydrogen From a Sodium Alanate Surface: An ab Initio Spin-Polarized Study [PDF]

, 2007
Ab initio spin-polarized density functional theory calculations are performed to explore the effect of single Na vacancy on NaAlH4(001) surface on the initial dehydrogenation kinetics.
Smith, Sean C., A. J. Du, Smith, S.C., Du, A.J., Lu, G.Q., G. Q. Lu, Lu, G. Q., Sean C. Smith, Du, A. J.   +8 more
core   +1 more source

Spectrally Programmable Spin‐Polarized Photocurrents in WSe2–NiPS3 Magnetic van der Waals Heterostructures

Advanced Materials, EarlyView.
Heterostructure photodiode devices of p‐type WSe2 with n‐type NiPS3 constructs spectrally protected spin‐polarized photocurrents. The energy of the excitation photon serves as an independent control parameter for spin‐selective photocurrent generation. ABSTRACT Efficient generation and control of spin‐polarized currents in semiconductors remain central
Rajesh Kumar Yadav, Michal Poplinger, Adi Levi, Adi Harchol, Nirman Chakraborty, Thomas Brumme, Thomas Heine, Efrat Lifshitz, Doron Naveh   +8 more
wiley   +1 more source

Neutron skin and signature of the N = 14 shell gap found from measured proton radii of 17−22N

Physics Letters B, 2019
A thick neutron skin emerges from the first determination of root mean square radii of the proton distributions for 17−22N from charge changing cross section measurements around 900A MeV at GSI. Neutron halo effects are signalled for 22N from an increase
S. Bagchi, R. Kanungo, W. Horiuchi, G. Hagen, T.D. Morris, S.R. Stroberg, T. Suzuki, F. Ameil, J. Atkinson, Y. Ayyad, D. Cortina-Gil, I. Dillmann, A. Estradé, A. Evdokimov, F. Farinon, H. Geissel, G. Guastalla, R. Janik, S. Kaur, R. Knöbel, J. Kurcewicz, Yu.A. Litvinov, M. Marta, M. Mostazo, I. Mukha, C. Nociforo, H.J. Ong, S. Pietri, A. Prochazka, C. Scheidenberger, B. Sitar, P. Strmen, M. Takechi, J. Tanaka, Y. Tanaka, I. Tanihata, S. Terashima, J. Vargas, H. Weick, J.S. Winfield   +39 more
doaj   +1 more source

A Cu2S/NiOOH Heterojunction Enables Highly Selective Ammonia‐to‐Nitrite Electrooxidation at Industrially Relevant Current Densities

Advanced Materials, EarlyView.
Cu2S/NiOOH heterojunction enables efficient ammonia electrooxidation coupled with hydrogen evolution. Interfacial electronic modulation of Ni sites promotes selective NH3‐to‐NO2− electrooxidation at high current density. In a membrane electrode assembly, Cu2S/NiOOH maintains over 90% Faradaic efficiency of nitrite at 800 mA cm−2, highlighting its ...
Ke Wang, Hongzhe Anna Xu, Xin Mao, Xuefei Wang, Min Zheng, Chun‐Chuan Kao, Limei Yang, Jiashu Wang, Boming Sun, Shokoofeh Varshooy, Aijun Du, Qi‐Long Zhu, Jian Liu, Zhenguo Huang   +13 more
wiley   +1 more source

Conformational Stability of 3-aminopropionitrile: DFT and Ab initio Calculations

Acta Chimica Slovenica
Many conformers of 3-aminopropionitrile are known. Due to the biomedical importance of 3-aminopropionitrile a full investigation of structural, vibrational, and other associated properties of all possible conformers was performed.
Ashraf Al Msiedeen
doaj   +1 more source

Sub‐nm2 Ferroelectric Domains via Charged 180° Walls in ZrO2

Advanced Materials, EarlyView.
Ferroelectric ZrO2${\rm ZrO}_2$ thin films host closely spaced charged 180∘$^{\circ }$ domain walls that vertically compress polar domains beyond their lateral half‐unit‐cell limit. These head‐to‐head and tail‐to‐tail walls show distinct bulk‐like structures, natural oxygen‐mediated stabilization, and highly asymmetric mobility, highlighting new ...
Nashrah Afroze, Hamoon Fahrvandi, Guodong Ren, Pawan Kumar, Christopher Nelson, Sarah Lombardo, Mengkun Tian, Ping‐Che Lee, Jiayi Chen, Manifa Noor, Kisung Chae, Sanghyun Kang, Prasanna Venkat Ravindran, Matthew Bergschneider, Gwan Yeong Jung, Pravan Omprakash, Gardy K. Ligonde, Nujhat Tasneem, Dina Triyoso, Steven Consiglio, Kanda Tapily, Robert Clark, Gert Leusink, Jayakanth Ravichandran, Shimeng Yu, Andrew R Lupini, Andrew C Kummel, Kyeongjae Cho, Duk‐Hyun Choe, Nazanin Bassiri‐Gharb, Josh Kacher, Rohan Mishra, Jun Hee Lee, Asif Khan   +33 more
wiley   +1 more source