Results 251 to 260 of about 725,727 (302)

Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning. [PDF]

J Phys Chem Lett
Golub P, Yang C, Vlček V, Veis L.
europepmc   +1 more source

Determination of the Preferred Stereoisomer of Natural Product Bisabolol in Chloroform Solution through Quantum Chemical Calculations of ¹H NMR Chemical Shifts. [PDF]

ACS Omega
Da Silva HC, Martorano LH, Dos Santos FM, De Almeida WB.   +3 more
europepmc   +1 more source

Quantitative Structure-Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms. [PDF]

J Chem Inf Model
Masuda T, Watanabe C, Kato K, Honma T, Ohta M, Ikeguchi M.   +5 more
europepmc   +1 more source

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Quantum chemical studies of methadone

Journal of Medicinal Chemistry, 1976
Quantum chemical calculations were performed on the flexible methadone molecule to test the hypothesis that it structurally mimics the fused ring structure of morphine. In these calculations using the semiempirical, PCILO method, protonated and nonprotonated conformations were considered representative of different types of intramolecular interaction ...
G H, Loew, D S, Berkowitz, R C, Newth
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Quantum Entanglement and Chemical Reactivity

Journal of Chemical Theory and Computation, 2015
The water molecule and a hydrogenic abstraction reaction are used to explore in detail some quantum entanglement features of chemical interest. We illustrate that the energetic and quantum-information approaches are necessary for a full understanding of both the geometry of the quantum probability density of molecular systems and the evolution of a ...
M, Molina-Espíritu, R O, Esquivel, S, López-Rosa, J S, Dehesa   +3 more
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Quantum-Chemical Studies on Hexaazaisowurtzitanes

The Journal of Physical Chemistry A, 2009
Highly nitrated cage molecules constitute a new class of energetic materials that have received a substantial amount of interest. Among them 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) is a powerful explosive with poor impact and friction characteristics.
V D, Ghule, P M, Jadhav, R S, Patil, S, Radhakrishnan, T, Soman   +4 more
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Quantum Chemical Molecular Dynamics

International Journal of Quantum Chemistry, 1998
ABSTRACT Two new methods of performing ab initio molecular dynamics calculations are discussed. The first method is a completely general approach requiring variational fitting of the exchange-correlation energy density on a grid of points. The second method avoids the grid of points, but is restricted to the Xα functional.
Brett. I. Dunlap, Robert W. Warren
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Quantum Chemical Molecular Dynamics

MRS Proceedings, 1988
AbstractWe propose a simple electronic model for the cohesive energy of metals which explicitely considers eigenfunctions and eigenvectors in a single-particle LCAO approach. From them, forces are obtained to perform molecular dinamics or static relaxation. As a first application we compare the model predictions to full many-body ab-initio and Embedded
A. Caro, M. Victoria
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Quantum Chemical Modeling of Propellant Degradation

The Journal of Physical Chemistry A, 2023
An ab initio quantum chemical approach for the modeling of propellant degradation is presented. Using state-of-the-art bonding analysis techniques and composite methods, a series of potential degradation reactions are devised for a sample hydroxyl-terminated-polybutadiene (HTPB) type solid fuel.
Jorge L. Galvez Vallejo, Garrett M. Tow, Edward J. Maginn, Buu Q. Pham, Dipayan Datta, Mark S. Gordon   +5 more
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