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List of works by 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.

scientific article published in November 2004

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

scientific article published on 01 March 2004

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

scientific article

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

scientific article published on December 29, 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

scientific article published on 09 December 2020

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

scientific article published on 06 February 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.

scientific article published in February 2010

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

scientific article published on 18 July 2008

Discovery of the recoverable high-pressure iron oxide Fe4O5.

scientific article

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. ⬇️

scientific article

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

scientific article published on 12 April 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

scientific article published on 01 July 2018

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

scientific article published on 26 January 2008

Interplay between structure, stoichiometry and properties of technetium nitrides

scientific article published on 25 May 2011

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

scientific article

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.

scientific article

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

scientific article published on 01 June 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.

scientific article published in April 2013

On the structure of β-molybdenum dichloride

scientific article published on 12 April 2012

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

scientific article published on 06 May 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.

scientific article published on 9 February 2018

Photodissociation dynamics of lithium chloride: contribution of interferometric predissociation

scientific article published on 01 February 2009

Pressure-driven phase transitions in NaBH4: theory and experiments

scientific article published on 22 November 2007

Proton-induced single electron capture on DNA/RNA bases

scientific article published on 26 April 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

scientific article published on 01 April 2012

Raman spectroscopic study of cyclopentane at high pressure.

scientific article published in May 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

scientific article published on 01 April 2013

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

scientific article

Semiconducting layered technetium dichalcogenides: insights from first-principles

scientific article published on 01 November 2013

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

scientific article

Structural and electronic trends in rare-earth technetate pyrochlores

scientific article published on 22 June 2010

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

scientific article published on 21 September 2009

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

scientific article published on 01 February 2010

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

scientific article published on 5 July 2012

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

scientific article published on 23 February 2012

Synthesis and structure of technetium trichloride.

scientific article

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

scientific article published on 23 May 2011

Technetium incorporation in scheelite: insights from first-principles.

scientific article published on 28 October 2016

Technetium(IV) halides predicted from first-principles

scientific article published on 01 July 2009

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

scientific article published on July 2015

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

scientific article published on 8 September 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.

scientific article

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 ⬇️

scientific article published on April 5, 2013

Zirconium tetrachloride revisited.

scientific article published on 19 February 2018

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

scientific article published on 7 October 2013

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

scientific article published on 09 April 2012

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