Results 31 to 40 of about 8,581,160 (147)
Molecular orbital studies of the hydrogen bond
, 1970 Extended Hückel and CNDO/2 molecular orbital methods have been employed to examine a variety of intermolecular and intramolecular hydrogen bonds including the symmetric bonds in the bifluoride and maleate ions.
Murthy, A. S. N. +2 more
core +1 more source
HMOVG: An Interactive Computer Program Based on the Huckel Molecular Orbital Model and Making an Extensive Use of Graphic Facilities [PDF]
, 1982 HMOVG (Hückel Molecular Orbital Vector General) is basically a Hückel Molecular Orbital (HMO) program making an extensive use of interactive graphic facilities provided by a calligraphic display system.
Roch, Michel +5 more
core +1 more source
Angewandte Chemie, Volume 138, Issue 23, 1 June 2026.We disclose a novel boron macrocycle derived from the sustainable furan building block. The boraporphyrinoid exhibits a global antiaromatic ring current and dynamic conformational flexibility. Twofold reduction induces a switch to strong global aromaticity, accompanied by stiffening of the porphyrinoid backbone.
Lukas Swoboda +6 more
wiley +2 more sources
Chemistry – A European Journal, EarlyView.Understanding aromaticity has evolved from benzene‐centric concepts to a broad multidimensional framework spanning organic, inorganic, and excited‐state systems. This review highlights ambiguities between magnetic, electronic, geometric, and energetic descriptors, emphasizing the need for unified, multi‐criteria approaches.
Sílvia Escayola +2 more
wiley +1 more source
Theory of hydrogen in liquid and solid metals [PDF]
, 1976 A method for calculating the interatomic forces between isolated hydrogens and their host metal atoms is outlined. The method uses a semiempirical, molecular-orbital approach for a suitable cluster of atoms, with the empirical parameters fitted to ...
Mainwood, A, Stoneham, AM
core
Plasmakristall‐4 Experiment: 10 Years of Operation in Orbit
Contributions to Plasma Physics, EarlyView.ABSTRACT Plasmakristall‐4 (PK‐4) is a microgravity complex plasma laboratory operated for 10 years on board the International Space Station. Its main purpose is the particle‐resolved investigation of generic condensed matter phenomena using strongly coupled suspensions of microparticles immersed in low‐pressure gas‐discharge plasmas.
M. Pustylnik +3 more
wiley +1 more source
On lower bounds for the energy of graphs
Arab Journal of Basic and Applied SciencesThe concept of the energy of a graph was introduced by Gutman in 1978, inspired by the Hückel molecular orbital theory, which approximates the total [Formula: see text]-electron energy of a conjugated hydrocarbon molecule using the energy of its ...
B. R. Rakshith, L. Yashaswini
doaj +1 more source
European Journal of Organic Chemistry, EarlyView.Treatment of 2‐tert‐butylpyrene with Cu2+ afforded structurally well‐defined pyrene oligomers, up to the 13‐mer. Single‐crystal X‐ray diffraction, spectroscopic analyses, and computational studies were conducted to evaluate the properties of the resulting oligopyrenes.
Md Jadu Mia +14 more
wiley +1 more source
Small, EarlyView.In this Research Article, the authors introduce a new design principle for doped conjugated polymers, showing that dopant energy depth relative to the host polymer (ΔE) can be leveraged to minimize Coulomb interactions and boost conductivity. This discovery offers a new and simple strategy to optimize the performance of organic electronics for everyday
Muhamed Duhandžić +3 more
wiley +1 more source
Molecular Orbital Interactions in the Nanostar Dendrimer
, 2016 The directional energy flow and intense light emission of the nanostar dendrimer (C460H424) that consists of phenylacetylene oligomers and a perylene molecule are studied from the viewpoint of molecular orbital interactions.
Daijiro Nozaki (1373280) +3 more
core +1 more source