Publicaciones
Publicaciones agradeciendo al NLHPC por el aporte con capacidad de cómputo a sus proyectos de investigación.
Experimental and DFT studies of selenium decorated graphene oxide: Redox stability, cytotoxicity, and corrosion inhibition of AZ13 Mg alloy Artículo de revista
En: Materials Chemistry and Physics, vol. 292, pp. 126870, 2022.
Simulations of plasticity in diamond nanoparticles showing ultrahigh strength Artículo de revista
En: Diamond and Related Materials, vol. 126, pp. 109109, 2022.
Cryogenic thermal cycling rejuvenation in metallic glasses: Structural and mechanical assessment Artículo de revista
En: Journal of Non-Crystalline Solids, vol. 596, pp. 121850, 2022.
Evaluation of Slight Changes in Aromaticity through Electronic and Density Functional Reactivity Theory-Based Descriptors Artículo de revista
En: ACS Omega, vol. 7, no 25, pp. 21939–21945, 2022.
En: ACS Earth and Space Chemistry, vol. 6, no 7, pp. 1924–1929, 2022.
Persistent Planar Tetracoordinate Carbon in Global Minima Structures of Silicon-Carbon Clusters Artículo de revista
En: Atoms, vol. 10, no 1, pp. 27, 2022.
Bowl-shaped CuB Cluster. A viable Global Minimum with Twofold Aromaticity Artículo de revista
En: ChemPhysChem, 2022.
Relative Populations and IR Spectra of Cu38 Cluster at Finite Temperature Based on DFT and Statistical Thermodynamics Calculations Artículo de revista
En: Frontiers in Chemistry, vol. 10, 2022.
Why an integrated approach between search algorithms and chemical intuition is necessary? Artículo de revista
En: Physical Chemistry Chemical Physics, vol. 24, no 19, pp. 11680–11686, 2022.
The hidden aromaticity in borazine Artículo de revista
En: RSC Advances, vol. 12, no 13, pp. 7906–7910, 2022.
Antiferroelectric negative capacitance from a structural phase transition in zirconia Artículo de revista
En: Nature Communications, vol. 13, no 1, 2022.
Antiferroelectric negative capacitance from a structural phase transition in zirconia Artículo de revista
En: Nature Communications, vol. 13, no 1, 2022.
Full-Space Potential Gradient Driven Charge Migration inside BiFeO$łess$sub$greater$3$łess$/sub$greater$ Photocathode Artículo de revista
En: ACS Energy Letters, pp. 3492–3499, 2022.
Sandwich-like GaN/MoSe2/GaN heterostructure nanosheet: A First-principle study of the structure, electronic, optical, and thermodynamical properties Artículo de revista
En: Surfaces and Interfaces, vol. 34, pp. 102298, 2022.
A mechanistic DFT study of Z-selective ring-opening metathesis polymerization by MAP catalysts Artículo de revista
En: Molecular Catalysis, vol. 527, pp. 112418, 2022.
Theoretical investigation of electronic and optical properties of the 2D-MoSe2/GaN heterostructure nanosheet Artículo de revista
En: Physica E: Low-dimensional Systems and Nanostructures, vol. 135, pp. 114994, 2022.
Nanoindentation of nanoporous tungsten: A molecular dynamics approach Artículo de revista
En: Computational Materials Science, vol. 209, pp. 111336, 2022.
Probing the Mechanical Properties of Porous Nanoshells by Nanoindentation Artículo de revista
En: Nanomaterials, vol. 12, no 12, pp. 2000, 2022.
Simulations of plasticity in diamond nanoparticles showing ultrahigh strength Artículo de revista
En: Diamond and Related Materials, vol. 126, pp. 109109, 2022.
Enhancing the magnetic response on polycrystalline nanoframes through mechanical deformation Artículo de revista
En: Scientific Reports, vol. 12, no 1, 2022.
Species Content Effect on the Rejuvenation Degree of CuZr Metallic Glasses Under Thermal-Pressure Treatments Artículo de revista
En: Metals and Materials International, vol. 28, no 9, pp. 2068–2074, 2022.
Enhancing the Thermal Conductivity of Amorphous Carbon with Nanowires and Nanotubes Artículo de revista
En: Nanomaterials, vol. 12, no 16, pp. 2835, 2022.
Training and intrinsic evaluation of lightweight word embeddings for the clinical domain in Spanish Artículo de revista
En: Frontiers in Artificial Intelligence, vol. 5, 2022.
Open Sea Lab: An integrated Coastal Ocean Observatory Powered by Wave Energy Artículo de revista
En: Journal of Marine Science and Engineering, vol. 10, no 9, pp. 1249, 2022.
Modelling geographical and built-environment attributes as predictors of human vulnerability during tsunami evacuations: a multi-case-study and paths to improvement Artículo de revista
En: Natural Hazards and Earth System Sciences, vol. 22, no 9, pp. 2857–2878, 2022.
Xanthatin and 8-epi-xanthatin as new potential colchicine binding site inhibitors: a computational study Artículo de revista
En: 2022.
Computational modeling of a PV-PCM passive cooling system during a day–night cycle at arid and semi-arid climate zones Artículo de revista
En: Energy Conversion and Management, vol. 270, pp. 116202, 2022.
Exploring the translocation mechanism of a hydrophobic penetrating peptide Artículo de revista
En: 2022.
Revisiting viscous transonic decretion disks of Be stars Artículo de revista
En: Astronomy &$mathsemicolon$ Astrophysics, vol. 664, pp. A185, 2022.
A portable smart detection and electrocatalytic mechanism of mycophenolic acid: A machine learning-based electrochemical nanosensor to adapt variable-pH silage microenvironment Artículo de revista
En: Sensors and Actuators B: Chemical, vol. 372, pp. 132627, 2022.
An In Vitro and In Silico Study of Antioxidant Properties of Curcuminoid N-alkylpyridinium Salts: Initial Assessment of Their Antitumoral Properties Artículo de revista
En: Antioxidants, vol. 11, no 6, pp. 1104, 2022.
From an antiferromagnetic insulator to a strongly correlated metal in square-lattice MCl2(pyrazine)2 coordination solids Artículo de revista
En: Nature Communications, vol. 13, no 1, 2022.
Research on metallic glasses at the atomic scale: a systematic review Artículo de revista
En: SN Applied Sciences, vol. 4, no 10, 2022.
Scrutinizing the mechanism of CO2 hydrogenation over Ni, CO and bimetallic NiCo surfaces: Isotopic measurements, operando-FTIR experiments and kinetics modelling Artículo de revista
En: Journal of Catalysis, vol. 414, pp. 1–15, 2022.
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers Artículo de revista
En: Journal of Molecular Modeling, vol. 28, no 11, 2022.
En: Molecular Systems Design &$mathsemicolon$ Engineering, 2022.
BH4Ng$mathplus$ (Ar–Rn): Viable Compounds with a B-Ng Covalent Bond Artículo de revista
En: ChemPhysChem, 2022.
Synthesis, Structural, and Intriguing Electronic Properties of Symmetrical Bis-Aryl-$upalpha$, $upbeta$-Unsaturated Ketone Derivatives Artículo de revista
En: ACS Omega, 2022.
Flavonoids improve the stability and function of $łess$scp$greater$P23H$łess$/scp$greater$ rhodopsin slowing down the progression of retinitis pigmentosa in mice Artículo de revista
En: Journal of Neuroscience Research, vol. 100, no 4, pp. 1063–1083, 2022.
Studying noncovalent or covalent bond problem between smoothened and cholesterol by molecular dynamics simulation and Markov state model Artículo de revista
En: Physical Chemistry Chemical Physics, vol. 24, no 32, pp. 19564–19575, 2022.
Models of bed-load transport across scales: turbulence signature from grain motion to sediment flux Artículo de revista
En: Stochastic Environmental Research and Risk Assessment, 2022.
E6C15 (E = Si-Pb): Polycyclic Aromatic Compounds with Three planar Tetracoordinate Carbons Artículo de revista
En: Chemical Communications, 2022.
A New Methodology for Source Apportionment of Gaseous Industrial Emissions Artículo de revista
En: Journal of Hazardous Materials, pp. 130335, 2022.
Atomistic simulations of tensile deformation of a nanoporous high-entropy alloy Artículo de revista
En: Journal of Materials Science, 2022.
BrumiR: A toolkit for $łess$i$greater$de novo$łess$/i$greater$ discovery of microRNAs from sRNA-seq data Artículo de revista
En: GigaScience, vol. 11, 2022.
Is IIIG9 a New Protein with Exclusive Ciliary Function? Analysis of Its Potential Role in Cancer and Other Pathologies Artículo de revista
En: Cells, vol. 11, no 20, pp. 3327, 2022.
Packing of inhibitor molecules during area-selective atomic layer deposition studied using random sequential adsorption simulations Artículo de revista
En: Journal of Vacuum Science &$mathsemicolon$ Technology A, vol. 40, no 6, pp. 062409, 2022.
Extending the $uppi$-system of inverted solvatochromic phenolate-based dyes shifts their inversion point due to an increment in their sensitivity to solvent polarizability Artículo de revista
En: Journal of Molecular Liquids, pp. 120784, 2022.
Hidden Intermediate Activation: A Concept to Elucidate the Reaction Mechanism of the Schmittel Cyclization of Enyne-Allenes Artículo de revista
En: Physical Chemistry Chemical Physics, 2022.
Natural Variation in Diauxic Shift between Patagonian $łess$i$greater$Saccharomyces eubayanus$łess$/i$greater$ Strains Artículo de revista
En: 2022.
Nature and Role of Formal Charge of the ion Inclusion in Hexanuclear Platinium(II) Host-Guest Species. Insights from Relativistic DFT Calculations Artículo de revista
En: Inorganica Chimica Acta, pp. 121298, 2022.
Insights into the equilibrium structure and translocation mechanism of TP1, a spontaneous membrane-translocating peptide Artículo de revista
En: Scientific Reports, vol. 12, no 1, 2022.
ANTIAGE-DB: A Database and Server for the Prediction of Anti-Aging Compounds Targeting Elastase, Hyaluronidase, and Tyrosinase Artículo de revista
En: Antioxidants, vol. 11, no 11, pp. 2268, 2022.
Product line optimization with multiples sites Artículo de revista
En: Computers &$mathsemicolon$ Operations Research, vol. 148, pp. 105978, 2022.
Carvacrol and HP-$upbeta$-Cyclodextrin Complexes: Extensive Characterization and Potential Cytotoxic Effect in Human Colorectal Carcinoma Cells Artículo de revista
En: Pharmaceutics, vol. 14, no 12, pp. 2638, 2022.
Genomic Evidence Suggests Viral Persistence of SARS-CoV-2 for 386 Days in Health Worker: A Case Report from Santiago of Chile Artículo de revista
En: Infectious Disease Reports, vol. 14, no 6, pp. 971–978, 2022.
Into the Role of Unsaturated Trinuclear Metal Carbonyls in the Formation of [M3(2, 3-bpp)(CO)10] with M=Ru, Os: A DFT Stability Analysis and Electronic Structure Artículo de revista
En: Journal of Cluster Science, 2022.
A large diffusion and small amplification dynamics for density classification on graphs Artículo de revista
En: International Journal of Modern Physics C, 2022.
Toward Fractal Development of Data Processing-Intensive Artificial Intelligence Systems Artículo de revista
En: IEEE Software, vol. 39, no 6, pp. 28–34, 2022.
Equipo
Equipo humano del NLHPC
Socios
Instituciones asociadas al NLHPC