Search Results - "Matta, Cherif F"

On atom-atom 'short contact' bonding interactions in crystals by Lecomte, Claude, Espinosa, Enrique, Matta, Cherif F

“…Professor Dunitz questions the usefulness of ascribing crystalline structural stability to individual atom-atom intermolecular interactions viewed as bonding…”
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Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential by Matta, Chérif F.

“…The electron density and the electrostatic potential are fundamentally related to the molecular hamiltonian, and hence are the ultimate source of all…”
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Effects of Intense Electric Fields on the Double Proton Transfer in the Watson–Crick Guanine–Cytosine Base Pair by Arabi, Alya A, Matta, Chérif F

“…The double proton transfer reaction in the guanine–cytosine (GC) base pair is studied, using density functional theory, to understand the chances of mutations…”
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Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses by Sowlati-Hashjin, Shahin, Karttunen, Mikko, Matta, Chérif F

“…Oriented external electric fields (OEEFs) have been shown to have great potential in being able to provide unprecedented control of chemical reactions,…”
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Quantum crystallography: A perspective by Massa, Lou, Matta, Chérif F.

“…Extraction of the complete quantum mechanics from X‐ray scattering data is the ultimate goal of quantum crystallography. This article delivers a perspective…”
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Effects of external electric fields on double proton transfer kinetics in the formic acid dimer by Arabi, Alya A, Matta, Chérif F

“…Molecules can be exposed to strong local electric fields of the order of 10(8)-10(10) V m(-1) in the biological milieu. The effects of such fields on the rate…”
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How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules by Matta, Chérif F

“…This article compares molecular properties and atomic properties defined by the quantum theory of atoms in molecules (QTAIM) obtained from three underlying…”
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Tuning Novel NaLaS2(1–x)(Se or Te)2x Alloys as Light-Absorbing Materials by Dopant-Induced Crystallographic Phase and Electronic Structure Transitions by Azzouz, Lahcene, Rérat, Michel, Matta, Chérif F.

“…The electronic and optical properties of a NaLaS2 compound, doped with different concentrations of Se and Te atoms, are explored using periodic density…”
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Quantum Crystallography: Current Developments and Future Perspectives by Genoni, Alessandro, Bučinský, Lukas, Claiser, Nicolas, Contreras‐García, Julia, Dittrich, Birger, Dominiak, Paulina M., Espinosa, Enrique, Gatti, Carlo, Giannozzi, Paolo, Gillet, Jean‐Michel, Jayatilaka, Dylan, Macchi, Piero, Madsen, Anders Ø., Massa, Lou, Matta, Chérif F., Merz, Kenneth M., Nakashima, Philip N. H., Ott, Holger, Ryde, Ulf, Schwarz, Karlheinz, Sierka, Marek, Grabowsky, Simon

“…Crystallography and quantum mechanics have always been tightly connected because reliable quantum mechanical models are needed to determine crystal structures…”
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Are size and mitochondrial power of cells inter-determined? by Fahimi, Peyman, Matta, Chérif F., Okie, Jordan G.

“…[Display omitted] •Mitochondrion’s metabolic rate scales non-linearly with cell size.•Mitochondrion power decreases with cell size in active…”
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Quantum crystallography: From the intersection to the union of crystallography and quantum mechanics by Matta, Chérif F.

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Molecular Model with Quantum Mechanical Bonding Information by Bohórquez, Hugo J, Boyd, Russell J, Matta, Chérif F

“…The molecular structure can be defined quantum mechanically thanks to the theory of atoms in molecules. Here, we report a new molecular model that reflects…”
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Two projector triple products in quantum crystallography by Matta, Chérif F., Massa, Lou

“…Consider a projector matrix P, representing the first order reduced density matrix ρ1DETr,r′=2trPψrψ†r′ in a basis of orthonormal atom‐centric basis functions…”
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The Localization–Delocalization Matrix and the Electron-Density-Weighted Connectivity Matrix of a Finite Graphene Nanoribbon Reconstructed from Kernel Fragments by Timm, Matthew J, Matta, Chérif F, Massa, Lou, Huang, Lulu

“…Bader’s quantum theory of atoms in molecules (QTAIM) and chemical graph theory, merged in the localization–delocalization matrices (LDMs) and the…”
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Notes on The Energy Equivalence of Information by Matta, Chérif F, Massa, Lou

“…Maxwell’s demon makes observations and thereby collects information. As Brillouin points out such information is the negative of entropy (negentropy) and is…”
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Prebiotic N-(2-Aminoethyl)-Glycine (AEG)-Assisted Synthesis of Proto-RNA? by Castanedo, Lázaro A. M., Matta, Chérif F.

“…Quantum mechanical calculations are used to explore the thermodynamics of possible prebiotic synthesis of the building blocks of nucleic acids. Different…”
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A graphene flake under external electric fields reconstructed from field-perturbed kernels by Huang, Lulu, Massa, Lou, Matta, Chérif F.

“…The energy, dipole moment, and polarizability of a finite hydrogen terminated zigzag graphene flake (C46H20, in 2×7 rings) are calculated in the absence of and…”
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Spontaneous Reduction of a Hydroborane To Generate a B−B Single Bond by the Use of a Lewis Pair by Rochette, Étienne, Bouchard, Nicolas, Légaré Lavergne, Julien, Matta, Chérif F., Fontaine, Frédéric-Georges

“…The ansa‐aminohydroborane 1‐NMe2‐2‐(BH2)C6H4 crystallizes in an unprecedented type of dimer containing a B−H bond activated by one FLP moiety. Upon mild…”
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Establishing new diffuse interstellar band correlations to identify common carriers by Smith, Fraser M, Harriott, Tina A, Majaess, Daniel, Massa, Lou, Matta, Chérif F

“…ABSTRACT Observations from the Apache Point Observatory Catalog of Optical Diffuse Interstellar Bands (DIBs) were analysed to establish highly correlated pairs…”
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Nonnuclear Attractors in Heteronuclear Diatomic Systems by Terrabuio, Luiz Alberto, Teodoro, Tiago Quevedo, Matta, Chérif F, Haiduke, Roberto Luiz Andrade

“…Nonnuclear attractors (NNAs) are observed in the electron density of a variety of systems, but the factors governing their appearance and their contribution to…”
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