Lista de obras - Philippe F. Weck - Dominio Público Uruguay

A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure

A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes.

artículo científico publicado en 2004

Ab initio configuration interaction study of the low-lying 1Sigma+ electronic states of LiCl

artículo científico publicado en 2004

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2 and Ce2O3.

artículo científico publicado en 2016

Chemical Bonding and Aromaticity in Trinuclear Transition-Metal Halide Clusters ⬇️

artículo científico publicado el 29 de diciembre de 2010

Computational study of hydrogen storage in organometallic compounds

scientific article published on 01 March 2007

Crystal and Electronic Structures of A<sub>2</sub>NaIO<sub>6</sub> Periodate Double Perovskites (A = Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization

artículo científico publicado en 2020

Crystal and electronic structures of neptunium nitrides synthesized using a fluoride route

artículo científico publicado en 2012

Dehydration of uranyl nitrate hexahydrate to uranyl nitrate trihydrate under ambient conditions as observed via dynamic infrared reflectance spectroscopy

Density functional analysis of the trigonal uranyl equatorial coordination in hexahomotrioxacalix[3]arene-based macrocyclic complexes.

artículo científico publicado en 2010

Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface

artículo científico publicado en 2008

Discovery of the recoverable high-pressure iron oxide Fe4O5.

artículo científico publicado en 2011

Dynamics of the O(3P) + H2 reaction at low temperatures: comparison of quasiclassical trajectory with quantum scattering calculations

scientific article published on 01 February 2006

Electric Field Cancellation on Quartz by Rb Adsorbate-Induced Negative Electron Affinity ⬇️

artículo científico publicado en 2016

First evidence for the formation of technetium oxosulfide complexes: synthesis, structure and characterization

artículo científico publicado en 2012

Heavy atom tunneling in chemical reactions: study of H + LiF collisions

scientific article published on 01 June 2005

High-pressure-assisted X-ray-induced damage as a new route for chemical and structural synthesis

artículo científico publicado en 2018

Hydrogenation of single-wall carbon nanotubes using polyamine reagents: combined experimental and theoretical study.

artículo científico publicado en 2008

Interplay between structure, stoichiometry and properties of technetium nitrides

artículo científico publicado en 2011

Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)₂.

artículo científico publicado en 2014

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

scientific article published on 01 November 2015

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

artículo científico publicado en 2017

Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: a first-principles study

artículo científico publicado en 2011

Nanoscale building blocks for the development of novel proton exchange membrane fuel cells

scientific article published on 17 January 2008

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide.

artículo científico publicado en 2013

On the structure of β-molybdenum dichloride

artículo científico publicado en 2012

One-dimensional uranium-organic coordination polymers: crystal and electronic structures of uranyl-diacetohydroxamate

artículo científico publicado en 2011

Organic cyclic difluoramino-nitramines: infrared and Raman spectroscopy of 3,3,7,7-tetrakis(difluoramino)octahydro 1,5-dinitro-1,5-diazocine (HNFX)

Phosphorus Dimerization in Gallium Phosphide at High Pressure.

artículo científico publicado en 2018

Photodissociation dynamics of lithium chloride: contribution of interferometric predissociation

artículo científico publicado en 2009

Pressure-driven phase transitions in NaBH4: theory and experiments

artículo científico publicado en 2007

Proton-induced single electron capture on DNA/RNA bases

artículo científico publicado en 2012

Quantum dynamics of the Li + HF --> H + LiF reaction at ultralow temperatures

scientific article published on 01 April 2005

Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams

artículo científico publicado en 2012

Raman spectroscopic study of cyclopentane at high pressure.

artículo científico publicado en 2009

Reactivity enhancement of ultracold O(3P)+H2 collisions by van der Waals interactions

scientific article published on 01 October 2005

Reactivity of HTcO(4) with methanol in sulfuric acid: Tc-sulfate complexes revealed by XAFS spectroscopy and first principles calculations

artículo científico publicado en 2013

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory.

artículo científico publicado en 2015

Semiconducting layered technetium dichalcogenides: insights from first-principles

artículo científico publicado en 2013

Speciation of heptavalent technetium in sulfuric acid: structural and spectroscopic studies

artículo científico publicado en 2010

Structural and electronic trends in rare-earth technetate pyrochlores

artículo científico publicado en 2010

Structural evolution and properties of subnanometer Tc(n) (n = 2-15) clusters

artículo científico publicado en 2009

Structural studies of technetium-zirconium alloys by X-ray diffraction, high-resolution electron microscopy, and first-principles calculations

artículo científico publicado en 2010

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite.

artículo científico publicado en 2012

Synthesis and characterization of Th2N2(NH) isomorphous to Th2N3.

artículo científico publicado en 2012

Synthesis and structure of technetium trichloride.

artículo científico publicado en 2010

Synthesis, structure, and first-principles calculations of [TcBr2(PMe3)4] and [Tc2Br4(PMe3)4] complexes

scientific article published on 19 October 2009

Technetium dichloride: a new binary halide containing metal-metal multiple bonds

artículo científico publicado en 2011

Technetium incorporation in scheelite: insights from first-principles.

artículo científico publicado en 2016

Technetium(IV) halides predicted from first-principles

artículo científico publicado en 2009

Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis

artículo científico publicado en 2015

Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

artículo científico publicado en 2015

Trivalent actinide and lanthanide complexation of 5,6-dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) derivatives: a combined experimental and first-principles study.

artículo científico publicado en 2012

Water versus DNA: new insights into proton track-structure modelling in radiobiology and radiotherapy

scientific article published on 25 September 2015

Worker exposure for at-reactor management of spent nuclear fuel ⬇️

artículo científico publicado el 5 de abril de 2013

Zirconium tetrachloride revisited.

artículo científico publicado en 2018

β-Technetium dichloride: solid-state modulated structure, electronic structure, and physical properties

artículo científico publicado en 2013

β-Technetium trichloride: formation, structure, and first-principles calculations

artículo científico publicado en 2012

Lista de obras de Philippe F. Weck

A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure

A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes.

Ab initio configuration interaction study of the low-lying 1Sigma+ electronic states of LiCl

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2 and Ce2O3.

Chemical Bonding and Aromaticity in Trinuclear Transition-Metal Halide Clusters ⬇️

Computational study of hydrogen storage in organometallic compounds

Crystal and Electronic Structures of A<sub>2</sub>NaIO<sub>6</sub> Periodate Double Perovskites (A = Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization

Crystal and electronic structures of neptunium nitrides synthesized using a fluoride route

Dehydration of uranyl nitrate hexahydrate to uranyl nitrate trihydrate under ambient conditions as observed via dynamic infrared reflectance spectroscopy

Density functional analysis of the trigonal uranyl equatorial coordination in hexahomotrioxacalix[3]arene-based macrocyclic complexes.

Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface

Discovery of the recoverable high-pressure iron oxide Fe4O5.

Dynamics of the O(3P) + H2 reaction at low temperatures: comparison of quasiclassical trajectory with quantum scattering calculations

Electric Field Cancellation on Quartz by Rb Adsorbate-Induced Negative Electron Affinity ⬇️

First evidence for the formation of technetium oxosulfide complexes: synthesis, structure and characterization

Heavy atom tunneling in chemical reactions: study of H + LiF collisions

High-pressure-assisted X-ray-induced damage as a new route for chemical and structural synthesis

Hydrogenation of single-wall carbon nanotubes using polyamine reagents: combined experimental and theoretical study.

Interplay between structure, stoichiometry and properties of technetium nitrides

Layered uranium(VI) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO₂(OH)₂.

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements.

Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: a first-principles study

Nanoscale building blocks for the development of novel proton exchange membrane fuel cells

On the role of strong electron correlations in the surface properties and chemistry of uranium dioxide.

On the structure of β-molybdenum dichloride

One-dimensional uranium-organic coordination polymers: crystal and electronic structures of uranyl-diacetohydroxamate

Organic cyclic difluoramino-nitramines: infrared and Raman spectroscopy of 3,3,7,7-tetrakis(difluoramino)octahydro 1,5-dinitro-1,5-diazocine (HNFX)

Phosphorus Dimerization in Gallium Phosphide at High Pressure.

Photodissociation dynamics of lithium chloride: contribution of interferometric predissociation

Pressure-driven phase transitions in NaBH4: theory and experiments

Proton-induced single electron capture on DNA/RNA bases

Quantum dynamics of the Li + HF --> H + LiF reaction at ultralow temperatures

Quantum-mechanical predictions of DNA and RNA ionization by energetic proton beams

Raman spectroscopic study of cyclopentane at high pressure.

Reactivity enhancement of ultracold O(3P)+H2 collisions by van der Waals interactions

Reactivity of HTcO(4) with methanol in sulfuric acid: Tc-sulfate complexes revealed by XAFS spectroscopy and first principles calculations

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory.

Semiconducting layered technetium dichalcogenides: insights from first-principles

Speciation of heptavalent technetium in sulfuric acid: structural and spectroscopic studies

Structural and electronic trends in rare-earth technetate pyrochlores

Structural evolution and properties of subnanometer Tc(n) (n = 2-15) clusters

Structural studies of technetium-zirconium alloys by X-ray diffraction, high-resolution electron microscopy, and first-principles calculations

Structures of uranyl peroxide hydrates: a first-principles study of studtite and metastudtite.

Synthesis and characterization of Th2N2(NH) isomorphous to Th2N3.

Synthesis and structure of technetium trichloride.

Synthesis, structure, and first-principles calculations of [TcBr2(PMe3)4] and [Tc2Br4(PMe3)4] complexes

Technetium dichloride: a new binary halide containing metal-metal multiple bonds

Technetium incorporation in scheelite: insights from first-principles.

Technetium(IV) halides predicted from first-principles

Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis

Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

Trivalent actinide and lanthanide complexation of 5,6-dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) derivatives: a combined experimental and first-principles study.

Water versus DNA: new insights into proton track-structure modelling in radiobiology and radiotherapy

Worker exposure for at-reactor management of spent nuclear fuel ⬇️

Zirconium tetrachloride revisited.

β-Technetium dichloride: solid-state modulated structure, electronic structure, and physical properties

β-Technetium trichloride: formation, structure, and first-principles calculations