A5038964141- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Catalytic Processes in Materials Science
- nanoparticles nucleation surface interactions
- Catalysis and Oxidation Reactions
- Nanocluster Synthesis and Applications
- Molecular Junctions and Nanostructures
- Advanced NMR Techniques and Applications
- Fullerene Chemistry and Applications
- Electrocatalysts for Energy Conversion
- Nonlinear Optical Materials Research
- Spectroscopy and Quantum Chemical Studies
- History and advancements in chemistry
- Inorganic Fluorides and Related Compounds
- Inorganic Chemistry and Materials
- Synthesis and Properties of Aromatic Compounds
- Boron and Carbon Nanomaterials Research
- Molecular spectroscopy and chirality
- Electron and X-Ray Spectroscopy Techniques
- Computational Drug Discovery Methods
- Advanced Physical and Chemical Molecular Interactions
- Organic Chemistry Cycloaddition Reactions
- Graphene research and applications
- Zeolite Catalysis and Synthesis
- Advancements in Battery Materials
Instituto Politécnico Nacional
2016-2025
Center for Research and Advanced Studies of the National Polytechnic Institute
2004-2025
Universidad Nacional Autónoma de México
2007-2015
The University of Texas at Dallas
2015
Weizmann Institute of Science
2015
National Chemical Laboratory
2007
Leibniz University Hannover
1998-2001
University of Calabria
1993-1996
Université de Montréal
1994-1996
Density functional theory optimized basis sets for gradient corrected functionals 3d transition metal atoms are presented. Double zeta valence polarization and triple with the PW86 functional. The performance of newly is tested in atomic molecular calculations. Excitation energies atoms, as well electronic configurations, structural parameters, dissociation energies, harmonic vibrational frequencies a large number molecules containing elements, obtained results compared available...
The structure and stability of small copper clusters with up to ten atoms has been determined both for the neutral ionic density functional calculations. calculations were all-electron type. optimization frequency analysis performed on local approximation level exchange correlation by Vosko, Wilk, Nusair. Subsequently improved based generalized gradient approximation, where Perdew Wang was used. Finally, binding energies, ionization potentials, electron affinities, separation energies...
Abstract This article provides a brief overview of the quantum chemical auxiliary density functional theory program deMon2k. A basic introduction into its key computational features is given. By selected examples, it shown how deMon2k can contribute to elucidation problems in chemistry, biology, and materials science such as finite temperature effects, nuclear magnetic resonance studies, structure determinations, heterogeneous, enzymatic catalysis. © 2011 John Wiley & Sons, Ltd....
Density functional calculations have been performed for small copper clusters, Cun (n≤5), using the linear combination of Gaussian-type orbitals density theory (LCGTO-DFT) approach. The were all-electron type and local nonlocal functionals used. For each case, both neutral charged systems, several isomers considered in order to determine lowest energy structures. Jahn–Teller effect Cu3 Cu4 has examined detail. Bond lengths, equilibrium geometries, harmonic frequencies, adiabatic vertical...
This paper presents dipole moments, static polarizabilities, first hyperpolarizabilities and second calculated in the framework of density functional theory. All calculations have been performed using a finite field approach implemented our new theory program ALLCHEM. The were all-electron type. Both local gradient-corrected functionals used. influence first- second-order field-induced polarization functions, external strength, numerical integration technique exchange-correlation on...
First-principles electronic structure calculations within a gradient corrected density functional formalism have been carried out to investigate the and magnetic properties of Pd(13) clusters. It is shown that bilayer ground-state can be regarded as relaxed bulk fragment most compatible with experimental results from Stern-Gerlach measurements. An icosahedral structure, considered ground state in numerous previous studies, around 0.14 eV above state. A detailed analysis molecular orbitals...
Evolution in the atomic structure, bonding characteristics, stability, and spin magnetic moment of neutral cationic AgnV clusters has been investigated using first-principles density functional approach with gradient corrected functional. It is shown that at small sizes, V 4s states hybridize Ag to form 1S 1P like superatomic orbitals, whereas 3d are localized on giving atom an effective valence 1 or 2. Starting from Ag8V(+), begin participate by hybridizing nearly free electron gas 1D...
Abstract Context Transition metal nanoparticles have gained great importance due to their promising applications in various fields such as energy, electronics, medicine, and agriculture. For these applications, materials with outstanding properties are currently required. Therefore, different strategies been established improve the of pure alloying, doping, formation composites. Among strategies, doping is gaining because it has demonstrated that doped better than nanoparticles. essential...
ABSTRACT Toxic gases monitoring and detection are fundamental to lessening public health problems. Therefore, in this work, explore emergent sensor materials, 3 d ‐metal dimers‐doped hexagonal boron nitride (h‐BN) structures were investigated employing auxiliary density functional theory (ADFT) as novel CO NO gas sensors. Firstly, the stabilities of Co 2 , Ni Cu dimers deposited on defective h‐BN determined. Then, sensitivities towards investigated. It was found that interaction energies...
In this work, a reliable and robust trust region method for restricted minimizations on hyperspheres is developed. The working equations of new methodology are presented, together with their validation. performance characteristics algorithm discussed by constrained minimization sphere using two-dimensional Quapp model surface. obtained results show that the proposed guarantees convergence to minima. Its enhanced numerical stability permits tight criteria minimizations. application minimizer...
Density functional theory (DFT) is used to study the static electronic dipole moments, polarizabilities, polarizability anisotropies, and first- second-order hyperpolarizabilities of azoles. These properties are obtained with a finite field approach implemented in DFT program ALLCHEM. The calculations were all-electron type using local exchange correlation functional. To investigate dependence polarizabilities on geometries, all structures optimized ALLCHEM MSINDO. influence substituted...
Density functional calculations have been performed for small nickel clusters, Ni(n), Ni(n) (+), and Ni(n)(-) (n<or=5), using the linear combination of Gaussian-type orbital density theory approach. Newly developed all-electron basis sets optimized generalized gradient approximation (GGA) as well an set local were employed. For both neutral charged systems, several isomers different multiplicities studied in order to determine lowest energy structures. A vibrational analysis was characterize...
This work presents a density functional study of neutral, cationic, and anionic sodium cluster heptamers. The structures were optimized with the local approximation as well generalized gradient approximation. For neutral cationic clusters new unexpected isomers are found closed in energy to known ground state structures. In case heptamer isomer was first noticed by inspection first-principles Born-Oppenheimer molecular dynamics (BOMD) simulations at 300 K. A structure alignment algorithm is...
State of-the-art density functional theory calculations have been performed for the large fullerenes C180, C240, C320, and C540 using linear combination of Gaussian-type orbitals (LCGTO-DFT) approach. For all-electron basis sets were employed. All fullerene structures fully optimized without symmetry constrains. The analysis obtained as well a study on evolution bond lengths calculated binding energies are presented. results compared to diamond graphene which at same level theory. This...
In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed discussed by 70 workers in field, including molecular scientists, materials method developers practitioners. The format paper that a roundtable discussion, which participants express exchange views on DFT form 300 individual contributions, formulated as responses to preset list 26 questions. Supported bibliography 776 entries, represents broad snapshot DFT, anno 2022.
Structural elucidation of chemical compounds is challenging experimentally, and theoretical chemistry methods have added important insight into molecules, nanoparticles, alloys, materials geometries properties. However, finding the optimum structures a bottleneck due to huge search space, global algorithms been used successfully for this purpose. In work, we present quantum machine learning software/agent design discovery (QMLMaterial), intended automatic structural determination in silico...
This paper presents the first study of static polarizabilities and polarizability anisotropies copper clusters up to nine atoms calculated in framework density functional theory. The calculations were all-electron type have been performed by using a finite field approach implemented program ALLCHEM. A newly developed first-order induced basis set for calculation was employed. gradient-corrected exchange-correlation has used. All cluster structures fully optimized. are compared with...
Abstract The parallelization of the LCGTO‐KS‐DFT code deMon2k is presented. three‐center electron repulsion integrals, numerical integration using a direct grid algorithm and matrix multiplication diagonalization are described. efficiency analyzed by selected benchmark calculations. It shown that geometry optimizations systems with more than 8000 basis functions feasible on cluster architectures. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 483–490,
The atomic structures, bonding characteristics, spin magnetic moments, and stability of VCux+, VAgx+, VAux+ (x = 3-14) clusters were examined using density functional theory. Our studies indicate that the effective valence vanadium is size-dependent at small sizes some electrons are localized on vanadium, while larger 3d orbitals participate in metallic eventually quenching moment. electronic may be understood through a split-shell model partitions either delocalized shell or atom. A...
This paper presents static polarizabilities and polarizability anisotropies of sodium clusters up to nine atoms calculated in the framework density functional theory. The calculations have been performed using a finite field approach implemented program ALLCHEM. were all-electron type. Local gradient-corrected exchange-correlation functionals used. All molecular geometries fully optimized at both levels A vibrational analysis was order discriminate between minima transition state structures...
Density functional calculations of neutral and cationic vanadium trimers are presented. The all-electron employed a gradient-corrected exchange-correlation newly developed basis set optimized for density calculations. For both charged systems, different isomers were studied in order to determine the lowest energy structures. A vibrational analysis was performed characterize these isomers. We found an equilateral triangle A1′2 ground state V3 A2′3 V3+. experimental pulsed-field ionization...