Results 121 to 130 of about 719,189 (158)

Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid. [PDF]

J Comput Chem
Vidal LN, Ducati LC, Autschbach J.
europepmc   +1 more source

Thermoelectric properties of M2BS2 (M = Ti, Zr, Hf) monolayers: An Ab initio study. [PDF]

PLoS One
Wang S, Chen L, Song J.
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Ab Initio Calculation of Energy Gap and Optical Gap of Organic Semiconductors PTCDA and PDI. [PDF]

Chemphyschem
Hsieh CM, Link T, Maas M, Koschek K, Neudecker T.   +4 more
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Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling. [PDF]

ACS Nano
Brezina K, Litman Y, Rossi M.
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Atomic-Scale Insights into Phosphorene-Ionic Liquid Interface with Ab Initio Molecular Dynamics. [PDF]

ACS Phys Chem Au
da Silva DAC, Colherinhas G, Fileti EE.
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Ab Initio Calculations of Spin Waves: A Review of Theoretical Approaches and Applications. [PDF]

Materials (Basel)
Neugum M, Schindlmayr A.
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Correction to "Ab Initio Design of Molecular Qubits with Electric Field Control". [PDF]

J Am Chem Soc
Morrillo WT, Cumming HIJ, Mattioni A, Staab JK, Chilton NF.   +4 more
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Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM. [PDF]

Proc Natl Acad Sci U S A
Saha A, Pattison AJ, Bustillo KC, Mittan-Moreau DW, Brewster AS, Zhang J, Ercius P.   +6 more
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From the Modeling of Experiments to the Ab Initio Prediction of Rate Constants: Statistical Rate Theory for a Quantitative Understanding of Gas-Phase Ion Chemistry. [PDF]

Chemphyschem
Auth T, Koszinowski K.
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