Results 301 to 310 of about 1,610,034 (354)

Unveiling the Interfacial Dynamics of Crosslinked Biodegradable Polycaprolactone Solid Polymer Electrolytes and Li Metal During Lithium Plating and Stripping via Operando ATR‐FTIR Spectroscopy

Advanced Science, EarlyView.
This study presents a comprehensive interfacial characterization of the biodegradable PCL solid‐polymer electrolytes (SPEs) with Li metal, utilizing an advanced operando ATR‐FTIR spectroscopy. The investigation elucidates the interphase properties during Li plating/stripping in a zero‐excess cell configuration.
Jian‐Fen Wang, Matthias Weiling, Felix Pfeiffer, Marian C. Stan, Martin Winter, Masoud Baghernejad   +5 more
wiley   +1 more source

Supplementary information for Promising thermoelectric transport properties of new γ-SnSe single crystals with full ab initio calculations

Lingyun Ye, Pingping Wang, Ya-Nan Lyu, Xuemei Zhang, Kai Jia, Mengyan Ge, Yongxiang Qiu, Liuming Wei   +7 more
openalex   +1 more source

Isospin Asymmetry And Symmetry Energy Constraints In Finite Nuclei Through Ab Initio Many-Body Calculations

Dr. Arti Pandoh Gupta
openalex   +2 more sources

Can we really trust ab initio thermal conductivity calculations?

Sally Issa, Martí Raya-Moreno, Nakib H. Protik   +2 more
openalex   +1 more source

Direct characterisation of <i>m</i>_<i>J</i> = ±15/2 ground state in octahedral Dy(III) single-molecule magnets.

Dalton Trans
Parmar VS, Gransbury GK, Corner SC, Chou WH, Hill S, Winpenny REP, Chilton NF, Mills DP.   +7 more
europepmc   +1 more source

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Molecular symmetry in Ab initio calculations

Journal of Computational Physics, 1987
A scheme is presented for the construction of the Fock matrix in LCAO-SCF calculations and for the transformation of basis integrals to LCAO-MO integrals that can utilize several symmetry unique lists of integrals corresponding to different symmetric groups.
Madhavan, P. V., Whitten, J. L.
openaire   +1 more source

AB Initio Calculations on Sulfonylmethyl Anions

Phosphorus, Sulfur, and Silicon and the Related Elements, 1994
Abstract The role of negative hyperconjugation in the title compounds is elucidated by the results of quantum chemical ab initio calculations.
Gerhard Raabe, Hans-Joachim Gais, Jörg Fleischhauer   +2 more
openaire   +1 more source

Emission Spectroscopy and Ab Initio Calculations for TaN

Journal of Molecular Spectroscopy, 1999
The emission spectrum of IrN was recorded in the near infrared using a Fourier transform spectrometer. The IrN molecules were excited in an Ir hollow cathode lamp operated with a mixture of Ne and a trace of N(2). Numerous IrN bands observed in the 7500-9200 cm(-1) region were assigned to a new a(3)Pi-X(1)Sigma(+) electronic transition with the 0-0 ...
Ram, Ram, Liévin, Jacques, Bernath, Peter   +2 more
openaire   +4 more sources

Acetone, ab initio calculations

Tetrahedron, 1972
Abstract Ab initio calculations on acetone using a 5,2,2 (contracted to 3,1,1:1 for carbon and oxygen, and 1 for hydrogen) Gaussian basis set gives a molecular energy of - 190·68162 Hartrees. The methyls have hydrogen eclipsing oxygen in the ground state. The rotational barrier is 0·99 kcal/mole.
N.L. Allinger, null M.J. Hickey
openaire   +1 more source

Ab Initio Calculations

2010
Ab initio calculations rest on solving the Schrodinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin orbitals.
openaire   +1 more source