Results 61 to 70 of about 1,610,034 (354)

Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes. An ab initio study [PDF]

, 1997
Ab initio calculations with complete geometry optimization are reported for monomeric Z- and E-2-methoxy-1-iodo-1-lithio-2-phenyl-1-alkenes. All the stationary points are true local minima on the energy surfaces.
Rodríguez, M., González, J., Campos, P., Campos, P.J. [0000-0002-8917-0318], Thiel, W. [0000-0001-6780-0350], José M. González, José Barluenga, Llorente, I., González, J.M. [0000-0002-7869-9873], Barluenga, J., Rodríguez, M.A. [0000-0003-0123-9905], Walter Thiel, Isidro Llorente, Pedro J. Campos, Thiel, W., Miguel A. Rodríguez, Barluenga, J. [0000-0002-6474-7782], Campos, P.J., Rodríguez, M.A., González, J.M.   +19 more
core   +1 more source

Nitride MXenes Beyond Carbides: Bridging the Gap Between Computational Prediction and Experimental Realization

Advanced Functional Materials, EarlyView.
Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley   +1 more source

Accurate ab initio ro-vibronic spectroscopy of the X²∏ CCN radical using explicitly correlated methods [PDF]

, 2011
Explicitly correlated CCSD(T)-F12b calculations have been carried out with systematic sequences of correlation consistent basis sets to determine accurate near-equilibrium potential energy surfaces for the X²∏ and a<sup>
J. Grant Hill, Kirk A. Peterson, Yousaf, K.,, Hill, J.G., Mitrushchenkov, Alexander, Alexander Mitrushchenkov, Kazim E. Yousaf, Peterson, K.,, Mitrushchenkov, A., Yousaf, K.E., Hill, J. G., Peterson, K.A., Yousaf, K., E., Peterson, K., A.   +13 more
core   +1 more source

Decoupling Li+ Transport in Self‐Healing Polymer Dual‐Salt Electrolytes for Room Temperature Lithium Metal Batteries

Advanced Functional Materials, EarlyView.
A self‐healable polymer matrix, crosslinked via dynamic imine bonds, is synergistically coupled with a LiPF6–LiDFOB dual‐salt system to decouple Li+ from the polymer matrix, enabling fast Li+ transport. This strategy offers an effective pathway toward high‐performance, next‐generation gel‐polymer‐based Li‐metal batteries.
Soumallya Banerjee, Yu‐Te Chen, Chi‐Hsuan Lee, Atul Dhage, Zeeshan Alam Ansari, Chun‐Wei Pao, Shun‐Hsiang Chan, Shun‐Ming Huang, Chu‐Chen Chueh, Hong‐Cheu Lin, Chih Wei Chu   +10 more
wiley   +1 more source

The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation

Advances in Condensed Matter Physics, 2015
This paper presents a tight binding and ab initio study of finite zig-zag nanotubes of various diameters and lengths. The vertical energy spectra of such nanotubes are presented, as well as their spin multiplicities.
Vijay Gopal Chilkuri, Stefano Evangelisti, Thierry Leininger, Antonio Monari   +3 more
doaj   +1 more source

Beta Decay in Medium-Mass Nuclei with the In-Medium Similarity Renormalization Group

Particles, 2021
We review the status of ab initio calculations of allowed beta decays (both Fermi and Gamow–Teller), within the framework of the valence-space in-medium similarity renormalization group approach.
Steven Ragnar Stroberg
doaj   +1 more source

Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes [PDF]

, 2008
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O and S containing molecules. Bondingness originated from qualitative investigations into the antibonding effect in the occupied MOs of ethane.
Lee, Matthew Colin John
core  

Fabrication and ab initio study of downscaled graphene nanoelectronic devices [PDF]

, 2012
In this paper we first present a new fabrication process of downscaled graphene nanodevices based on direct milling of graphene using an atomic-size helium ion beam. We address the issue of contamination caused by the electron-beam lithography process to
Marek E. Schmidt, Harvey N. Rutt, Moktadir, Zakaria, Tsuchiya, Yoshishige, Manoharan Muruganathan, Shuojin Hang, Darren M. Bagnall, Harold Chong, Hiroshi Mizuta, Kalhor, Nima, Chi, Dam Hieu, Cuong, Nguyen Tien, Boden, Stuart A., Chong, Harold, Mizuta, Hiroshi, Rutt, Harvey N., Dam Hieu Chi, Schmidt, Marek E., Stuart A. Boden, Zakaria Moktadir, Nima Kalhor, Yoshishige Tsuchiya, Bagnall, Darren M., Muruganathan, Manoharan, Nguyen Tien Cuong, Otsuka, Nobuo, Nobuo Otsuka, Hang, Shuojin   +27 more
core   +1 more source

Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br

Advanced Functional Materials, EarlyView.
Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter, Ryoma Sasaki, Kyra Strotmann, Wolfgang G. Zeier, Yoshitaka Tateyama   +4 more
wiley   +1 more source

Modeling the high-temperature phase coexistence region of mixed transition metal oxides from ab initio calculations

Physical Review Research, 2021
Accurate knowledge of phase coexistence regions, i.e., solubility gaps (SGs), is key to the development of mixed transition metal oxides for various applications, such as thermochemical energy storage, or catalysis.
Suzanne K. Wallace, Ambroise van Roekeghem, Anton S. Bochkarev, Javier Carrasco, Alexander Shapeev, Natalio Mingo   +5 more
doaj   +1 more source