Results 61 to 70 of about 8,581,160 (147)

Molecular orbital analysis of some carbonyl cluster compounds with close-packed metallic arrangements

, 1988
The bonding in a series of rhodium carbonyl cluster compounds with 12ns + 24 valence electrons, where ns is the number of surface rhodium atoms, has been analyzed using a combination of Extended Hückel Molecular Orbital Calculations and symmetry ...
Mingos, D. Michael P., D.Michael P. Mingos, Zhenyang, Lin, Lin Zhenyang   +3 more
core   +1 more source

Investigation of some molecules with Hückel Molecular Orbital (HMO) theory and comparison with spectroscopic results in infrared and ultraviolet region

, 1987
Bu çalışmada HMO yöntemi kullanılarak fenol, m-nitrofcnol ve ß-naftolun MO dalga fonksiyonları, geçiş enerjileri, delokalizasyon enerjileri, bağ mertebeleri, bağ uzunlukları, elektron ve yük yoğunlukları hesaplanmıştır.
Alper, Mürsel
core  

Group Theory and Molecular Orbital Theory

This chapter explores the connection between group theory and molecular orbital (MO) theory, with a focus on symmetry in constructing MO diagrams.
Aaron L. Odom, Adam R. Johnson, Mitch R. Smith, James K. McCusker, Chip Nataro, Remi Beaulac   +5 more
core   +1 more source

What is semiempirical molecular orbital theory approximating?

, 2019
We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods.
Margraf, J., Dral, P.
core   +1 more source

Self-consistent field convergence for proteins:a comparison of full and localized-molecular-orbital schemes [PDF]

, 2014
Stewart, James, Clark, Tim, Wick, Christian, Hennemann, Matthias   +3 more
core   +1 more source

The topology of the magnetically induced ring current of C₁₃Cl₂. [PDF]

Chem Sci
Wang Q, Nasibullin RT, Baryshnikov G, Burger S, Gauss J, Valiev RR, Sundholm D.   +6 more
europepmc   +1 more source

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

The phenomenon of underscreening in concentrated electrolyte solutions leads to a larger decay length of the charge-charge correlation than the prediction of Debye-Hückel (DH) theory and has found a resurgence of both theoretical and experimental ...
Intan, Nadia N, Schenter, Gregory K, Duignan, Timothy T, Mundy, Christopher J, Biasin, Elisa, Fulton, John L, Dinpajooh, Mohammadhasan, Kathmann, Shawn M   +7 more
core   +1 more source

Craig Excited-State Aromaticity in Metallabenzenes: How, When, and Why? [PDF]

J Am Chem Soc
Lin X, Wei M, Mo Y.
europepmc   +1 more source

Exploring Hückel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms. [PDF]

J Phys Chem Lett
Han DB, Hu KM, Lim HT, Kim HW.
europepmc   +1 more source

The Preparatory (Anti)Bonding Character of Molecular Orbitals. [PDF]

Adv Sci (Weinh)
Wenzel JO, Werner J, Weisenburger P, Podlech J, Köppe R, Krossing I, Fenske D, Reiß A, Feldmann C, Fernández I, Breher F.   +10 more
europepmc   +1 more source