Documentos de Leszczynski J. | REDI

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Mostrando 7 resultados de: 7

Subtipo de publicación

Publisher

Journal of Physical Chemistry C(2)

Combinatorial Chemistry and High Throughput Screening(1)

Current Topics in Medicinal Chemistry(1)

Journal of Physics Condensed Matter(1)

Physical Chemistry Chemical Physics(1)

Área temáticas

Ingeniería y operaciones afines(2)

Química física(2)

Ciencias de la computación(1)

Cristalografía(1)

Área de conocimiento

Ciencia de materiales(4)

Mineralogía(2)

Análisis de datos(1)

Material compuesto(1)

Nanostructura(1)

Año de Publicación

Origen

Palabras Claves

CORAL software(1)

DFT simulation(1)

Density-functional theory(1)

Characterization and Simulation of Natural Pyrite Surfaces: A Combined Experimental and Theoretical Study

Abstract: The electronic structure of a natural pyrite sample from Navajún, Spain was studied using both core-

Palabras claves:

Henry P. Pinto, Leszczynski J., McKee A., Orlando T., Schaible M.

Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface

Abstract: In this article, we study the origin of the corrugating and anticorrugating states through the elect

Palabras claves:

anticorrugating state, density functional theory, DFT simulation, HSE, Scanning tunneling microscopy, silicon surface

Henry P. Pinto, Leszczynski J., Riedel D., Yengui M.

Ab Initio studies of anatase TiO<inf>2</inf> (101) surface-supported au<inf>8</inf> clusters

Abstract: Supported transition metals on TiO2 surfaces have shown exceptional catalytic properties in many imp

Palabras claves:

Au-cluster, Density-functional theory, electronic structure, Surface (101), TiO anatase 2, VdW-DF

Gajewicz A., Henry P. Pinto, Leszczynski J., Mikolajczyk A., Puzyn T.

Exploiting a single intramolecular conformational switching Ni-TPP molecule to probe charge transfer dynamics at the nanoscale on bare Si(100)-2 × 1

Abstract: Acquiring quantitative information on charge transfer (CT) dynamics at the nanoscale remains an impo

Palabras claves:

Henry P. Pinto, Labidi H., Leszczynski J., Riedel D.

First-principles studies of paramagnetic vivianite Fe<inf>3</inf>(PO <inf>4</inf>)<inf>2</inf>·8H<inf>2</inf>O surfaces

Abstract: Using density-functional theory, we have computed the structural and electronic properties of parama

Palabras claves:

Henry P. Pinto, Leszczynski J., Michalkova A.

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Abstract: In this chapter, the methodology of building up quantitative structure-property/activity relationshi

Palabras claves:

Bacelo D.E., Benfenati E., Carotti A., Castro E.A., Leszczynska D., Leszczynski J., Nesmerak K., Nicolotti O., Pablo R. Duchowicz, Rasulev B., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.

The Monte Carlo method based on eclectic data as an efficient tool for pbkp_redictions of endpoints for nanomaterials-two examples of application

Abstract: The theoretical pbkp_redictions of endpoints related to nanomaterials are attractive and more effici

Palabras claves:

CORAL software, Optimal descriptor, Quasi-QSPR/QSAR

Castro E.A., Kudyshkin V.O., Leszczynska D., Leszczynski J., Nesmerak K., Pablo R. Duchowicz, Raska I., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.