Results 261 to 270 of about 49,182 (344)

Molecular Dynamics Simulations of Binary Phosphate Glass Using the ReaxFF Potential. [PDF]

J Phys Chem B
Fallah Z, Christie JK.
europepmc   +1 more source

Identifying and Quantifying Borate Environments in Borosilicate Glasses: ¹¹B NMR-Peak Assignments Assisted by Double-Quantum Experiments. [PDF]

J Phys Chem B
Stevensson B, Lv P, Edén M.
europepmc   +1 more source

Theoretical investigation on PD-L1-In-1 for cancer immunotherapy via density functional theory. [PDF]

Sci Rep
Magar BS, Pudasainee K, Pandey P, Neupane MK, Lamichhane RR, Gurung B, Tripathi K, Adhikari B.   +7 more
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Donor-modified asymmetric N/B/O multi-resonance TADF emitters for high-performance deep-blue OLEDs with the BT.2020 color gamut. [PDF]

Chem Sci
Jin J, He Z, Liu D, Mei Y, Wang J, Wan H, Li J.   +6 more
europepmc   +1 more source

Enhancing Waveguide Performance in La³⁺-Doped Tellurite Glasses: Energy-Induced Structural Tuning for Reduced Propagation Loss. [PDF]

ACS Omega
Clabel Huamán JL, de Paula KT, Couto FA, Lozano Calderón G, Vollet-Filho JD, Mendonça CR.   +5 more
europepmc   +1 more source

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What is NBO analysis and how is it useful?

International Reviews in Physical Chemistry, 2016
Natural bond orbital (NBO) analysis is one of many available options for ‘translating’ computational solutions of Schrodinger’s wave equation into the familiar language of chemical bonding concepts. In this Review, we first address the title questions by describing characteristic features that distinguish NBO from alternative analysis methodologies (e ...
F. Weinhold, C. Landis, E. Glendening
semanticscholar   +3 more sources