Results 101 to 110 of about 205,731 (294)

All-Electron ab Initio Calculations on Tetramethyltin

The Journal of Physical Chemistry, 1994
All-electron ab initio (nonrelativistic) calculations on tetramethyltin, Sn(CH3)4, have been carried out at the SCF, MP2, and MP4 levels of theory. At the MP4 correlation level the Sn-C bond distance is predicted to be 2.144 Å, in excellent agreement with experiment.
Papakondylis, A., Mavridis, A., Bigot, B.   +2 more
openaire   +3 more sources

Unveiling the Role of Curvature in Carbon for Improved Energy Release of Ammonium Perchlorate

Advanced Materials, EarlyView.
High‐curvature carbon materials identified via machine learning and simulation can enhance the heat release and combustion performance of ammonium perchlorate. ABSTRACT The catalytic role of carbon curvature in the thermal decomposition of ammonium perchlorate (AP) remains largely unexplored. To address this gap, this study employs machine learning and
Dan Liu, Keliang Song, Haorui Zhang, Zhipeng Liu, Guansong He, Junru Wang, Wenming Yang, Xu Zhao, Zhijian Yang   +8 more
wiley   +1 more source

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source

Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$

, 2003
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations with the Gordon ...
A. Banerjee, A.J. Cohen, A.V. Fokin, C.G. Duan, C.M. Hartwig, Chun-Gang Duan, D. Liu, E. Clementi, G.A. Parker, H.M. Lu, H.M. Lu, H.M. Lu, H.M. Lu, J. Liu, J. Liu, J. Liu, J. Liu, J. R. Hardy, Jianjun Liu, K. Komatsu, K.D. Ehrhardt, L.L. Boyer, M. Parrinello, M. Sepliarsky, M. Waldman, M. Waldman, M.I. Kay, M.L. Klein, M.L. Klein, P. Ravindran, P.J. Edwardson, P.W. Fowler, P.W. Fowler, R. W. Smith, R.G. Gordon, R.M. Lynden-bell, S. Rick, S. Sawada, T. Gohda, T. Gohda, W. Kinase, W. N. Mei, Wei-Guo Yin, Y.S. Kim   +43 more
core   +1 more source

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

He-4 thermophysical properties: New ab initio calculations

Journal of Research of the National Institute of Standards and Technology, 2007
Since 2000, atomic physicists have reduced the uncertainty of the helium-helium "ab initio" potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ 07, (2) recalculate values of the second virial coefficient, the viscosity, and the ...
Hurly, John J., Mehl, James B.
openaire   +2 more sources

Spin‐Split Edge States in Metal‐Supported Graphene Nanoislands Obtained by CVD

Advanced Materials, EarlyView.
Combining STM measurements and ab‐initio calculations, we show that zig‐zag edges in graphene nanoislands grown on Ni(111) by CVD retrieve their spin‐polarized edge states after intercalation of a few monolayers of Au. ABSTRACT Spin‐split states localized on zigzag edges have been predicted for different free‐standing graphene nanostructures.
Michele Gastaldo, Masoud Mansouri, Carlos Garcia‐Fernandez, Daniel Sánchez‐Portal, Aran Garcia‐Lekue, Gustavo Ceballos, Aitor Mugarza   +6 more
wiley   +1 more source

Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Beilstein Journal of Organic Chemistry, 2012
A new guanidine-thiourea organocatalyst has been developed and applied as bifunctional organocatalyst in the Michael addition reaction of diethyl malonate to trans-β-nitrostyrene.
Tatyana E. Shubina, Matthias Freund, Sebastian Schenker, Timothy Clark, Svetlana B. Tsogoeva   +4 more
doaj   +1 more source

FCC-L12 ordering transformation in equimolar FeCoNiV multi-principal element alloy

Materials & Design, 2019
The ordered L12 phase generally appears as dispersed precipitates in FCC multi-principal element alloys (MPEAs). In this work, a single L12 ordered intermetallic is obtained in the annealed equimolar FeCoNiV alloy.
Shubin Wang, Shihao Chen, Yiwang Jia, Zhi Hu, Haijun Huang, Zhibiao Yang, Anping Dong, Guoliang Zhu, Donghong Wang, Da Shu, Fuyang Tian, Yongbing Dai, Baode Sun   +12 more
doaj   +1 more source

Impact ionization in GaAs: a screened exchange density functional approach

, 2001
Results are presented of a fully ab-initio calculation of impact ionization rates in GaAs within the density functional theory framework, using a screened-exchange formalism and the highly precise all-electron full-potential linearized augmented plane ...
A. Continenza, A. J. Freeman, A. Seidl, C.B. Geller, C.B. Geller, D. Harrison, D. Harrison, D.M. Bylander, E. Wimmer, G. Cappellini, G. E. Bulman, H.J. Monkhorst, H.K. Jung, J. Bude, M. Stobbe, M.L. Cohen, N. Sano, P. Hohenberg, R. Asahi, R. Asahi, R. Redmer, S. Massidda, S. Picozzi, T.P. Humphreys, W. Kohn, Y. Wang   +25 more
core   +1 more source