Quantum Chemistry
9,662 papers
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 9565-9576 of 9,662
Prediction of inhibitor binding free energies by quantum neural networks. Nucleoside analogues binding to trypanosomal nucleoside hydrolase.
Braunheim BB, Miles RW, Schramm VL, Schwartz SD
Predictive carcinogenicity: a model for aromatic compounds, with nitrogen-containing substituents, based on molecular descriptors using an artificial neural network.
Gini G, Lorenzini M, Benfenati E, Grasso P, Bruschi M
Protein-assisted pericyclic reactions: an alternate hypothesis for the action of quantal receptors.
Radding W, Romo T, Phillips GN Jr
Proton transfer from histidine 244 may facilitate the 1,2 rearrangement reaction in coenzyme B(12)-dependent methylmalonyl-CoA mutase.
Maiti N, Widjaja L, Banerjee R
Role of hydration water in protein unfolding.
Robinson GW, Cho CH
Scaling law for second-order hyperpolarizability in poly(triacetylene) molecular wires.
Gubler U, Bosshard C, Günter P, Balakina MY, Cornil J, Brédas JL, Martin RE, Diederich F
Simple linear QSAR models based on quantum similarity measures.
Amat L, Carbó-Dorca R, Ponec R
Simulation studies of optimum energies for DXA: dependence on tissue type, patient size and dose model.
Michael GJ, Henderson CJ
Solid-state single and triple-quantum 93Nb MAS NMR studies of ferroelectric Pb(Mg1/3Nb2/3)O3 and a related pyrochlore.
Cruz LP, Rocha J, Pedrosa de Jesus JD, Savariault JM, Galy J
Spectroscopic and kinetic studies on the oxygen-centered radical formed during the four-electron reduction process of dioxygen by Rhus vernicifera laccase.
Huang H, Zoppellaro G, Sakurai T
Strategies for extracting NMR parameters from 23Na MAS, DOR and MQMAS spectra. A case study for Na4P2O7.
Engelhardt G, Kentgens AP, Koller H, Samoson A
Structure-activity relationship studies of carcinogenic activity of polycyclic aromatic hydrocarbons using calculated molecular descriptors with principal component analysis and neural network methods.
Vendrame R, Braga RS, Takahata Y, Galvão DS