Results 251 to 260 of about 27,503 (307)

Quantum chemical profiling of protein mutations via fragment-based DFT. [PDF]

Front Mol Biosci
Leyva A, Niazi MKK.
europepmc   +1 more source

UV-Visible Spectra, HOMO-LUMO Studies on Indole Derivative CBTC Using Gaussian Software

Vijayalaxmi mallayya, Sulochana Devar, Omnath Patil, N G Yernale, B S Mathada, S.M. Hanagodimath   +5 more
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Investigating the adsorption performance of CO₂, SO₂, NH₃ and CH₄ molecules on Sb₃(TM)O₆ (TM = Sc, Ti, V, Cr, Mn, Fe, Ni, and Co) clusters for gas-sensing applications. [PDF]

RSC Adv
Raza NZ, Majid A, Haider S, Alam K.
europepmc   +1 more source

Free energies (Hartree) (a), dipole moments (Debye) (b), chemical softness (c), and HOMO-LUMO gaps (d) of OMP and a few selected analogues (remaining values are presented in S3 Fig in

Mahmudul Hasan (750862), Md. Ifteker Hossain (20485251), Noimul Hasan Siddiquee (19162744), Ezaz Ahmed (8518872), Md Walid Hossain Talukder (21594523), Md Rahamatolla (21594526), Tasrin Nahar (21594529), Popy Rani Paul (21594532), Mahmudul Hassan Suhag (14824168), Monir Uzzaman (5985563)   +9 more
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Origin of the insulating phase and metal-insulator transition in the organic molecular solid <i>κ</i>-(BEDT-TTF)₂Cu₂(CN)₃. [PDF]

NPJ Comput Mater
Shin D, Pavošević F, Tancogne-Dejean N, Buzzi M, Boström EV, Rubio A.   +5 more
europepmc   +1 more source

Органическая макромолекула на свободном и эпитаксиальном графене: модель HOMO-LUMO

Физика твердого тела
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HOMO-LUMO photosensitization analyses of coronene-cytosine complexes

Main Group Chemistry, 2021
Photosensitization analyses of models of (–HC = CH–)n assisted coronene-cytosine complexes assigned by Cor-n-Cyt; n varying by 0, 1, 2, and 3, were investigated in this work by performing density functional theory (DFT) calculations. The investigated models were optimized and chemical descriptors were evaluated.
Mirzaei, Mahmoud, Rasouli, Amir Hossein, Saedi, Afsoon   +2 more
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Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?

Journal of Molecular Modeling, 2021
A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an accidental stimulus, such as impact. In order to establish a capability for predicting impact sensitivity, there have been numerous attempts to correlate it with some molecular or crystal property or ...
Peter, Politzer, Jane S, Murray
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Polyenes with maximum HOMO–LUMO gap

Chemical Physics Letters, 2001
Abstract On the basis of a variable neighbourhood search with the AutoGraphiX software, it is conjectured that for even numbers of atoms the fully conjugated acyclic π system of maximum HOMO–LUMO gap is a `comb' in which each vertex of a backbone carries a single pendant edge.
Fowler P. W., Hansen P., Caporossi G., Soncini A.   +3 more
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Molecules with Exceptionally Small HOMO–LUMO Gaps

Angewandte Chemie International Edition, 2005
AbstractFor Abstract see ChemInform Abstract in Full Text.
Dmitrii F, Perepichka, Martin R, Bryce
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