Calcul VB < Calcul ab initio < Calcul ambiant

Facettes : Author.f AffPays.f AffRegion.f AffVille.f AffOrg.f

List of bibliographic references

Number of relevant bibliographic references: 33.
[0-20] [0 - 20][0 - 33][20-32][20-40]

Ident.	Authors (with country if any)	Title
000A23 (2013)	Tim Gould [Australie] ; S. Lebegue [France] ; John F. Dobson [Australie, France]	Dispersion corrections in graphenic systems: a simple and effective model of binding
001084 (2012)	Jan Dolfing [Royaume-Uni] ; Igor Novak [Australie] ; Alain Archelas [France] ; Hervé Macarie [France]	Gibbs Free Energy of Formation of Chlordecone and Potential Degradation Products: Implications for Remediation Strategies and Environmental Fate
001470 (2011)	Alan G. Sage [Royaume-Uni] ; Thomas A. A. Oliver [Royaume-Uni] ; Daniel Murdock [Royaume-Uni] ; Martin B. Crow ; Grant A. D. Ritchie ; Jeremy N. Harvey [Royaume-Uni] ; Michael N. R. Ashfold [Royaume-Uni]	nσ* and πσ* excited states in aryl halide photochemistry: a comprehensive study of the UV photodissociation dynamics ofiodobenzene
001539 (2011)	J. F. Castillo [Espagne] ; F. J. Aoiz [Espagne] ; B. Martinez-Haya [Espagne]	Theoretical study of the dynamics of Cl + O3 reaction I. Ab initio potential energy surface and quasiclassical trajectory results
001661 (2011)	JIANYI MA [États-Unis] ; HUA GUO [États-Unis] ; CHANGJIAN XIE [République populaire de Chine] ; ANYANG LI [République populaire de Chine] ; DAIQIAN XIE [République populaire de Chine]	State-to-state quantum dynamics of the H(2S) + O2(ã1Δg) → O(3P) + OH(X?2Π) reaction on the first excited state of HO2(========Atilde;2A')
001724 (2011)	Manuel Lara [France] ; F. Dayou [France] ; J.-M. Launay [France]	Reaching the cold regime: S(1D) + H2 and the role of long-range interactions in open shell reactive collisions
001738 (2011)	Mohamed Jorfi [France] ; Pascal Honvault [France]	Quasi-classical trajectory study of the S + OH → SO + H reaction: from reaction probability to thermal rate constant
001778 (2011)	J. Deiglmayr [Allemagne] ; M. Repp [Allemagne] ; O. Dulieu [France] ; R. Wester [Australie] ; M. Weidemüller [Allemagne]	Population redistribution in optically trapped polar molecules
001792 (2011)	Berenger Gans [France] ; Severine Boye-Peronne [France] ; Michel Broquier [France] ; Maxence Delsaut [Belgique] ; Stephane Douin [France] ; Carlos E. Fellows [Brésil] ; Philippe Halvick [France] ; Jean-Christophe Loison [France] ; Robert R. Lucchese [États-Unis] ; Dolores Gauyacq [France]	Photolysis of methane revisited at 121.6 nm and at 118.2 nm: quantum yields of the primary products, measured by mass spectrometry
001A29 (2011)	Joel M. Bowman [États-Unis] ; Gabor Czako [États-Unis] ; BINA FU [États-Unis]	High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
001B04 (2011)	Dario De Fazio [Italie] ; Josep M. Lucas [Espagne] ; Vincenzo Aquilanti [Italie] ; Simonetta Cavalli [Italie]	Exploring the accuracy level of new potential energy surfaces for the F + HD reactions: from exact quantum rate constants to the state-to-state reaction dynamics
001D58 (2011)	Ibrahim A. Suleiman [Australie] ; Marian W. Radny [Australie] ; Michael J. Gladys [Australie] ; Phillip V. Smith [Australie] ; John C. Mackie [Australie] ; Eric M. Kennedy [Australie] ; Bogdan Z. Dlugogorski [Australie]	An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface
001D60 (2011)	Gabor Czako [États-Unis] ; Joel M. Bowman [États-Unis]	An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
001D94 (2011)	L. Rubio-Lago [Espagne] ; J. D. Rodriguez [Espagne] ; A. Garcia-Vela [Espagne] ; M. G. Gonzalez [Espagne] ; G. A. Amaral [Espagne] ; L. Banares [Espagne]	A slice imaging and multisurface wave packet study of the photodissociation of CH3I at 304 nm
001E03 (2011)	M. Alberti [Espagne] ; N. Faginas Lago [Italie] ; A. Lagana [Italie] ; F. Pirani [Italie]	A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates
001E11 (2011)	Kyoo-Weon Kang [Corée du Sud] ; Min-Jin Park [Corée du Sud] ; Jong-Ho Choi [Corée du Sud]	A gas-phase crossed-beam study of OH produced in the radical-radical reaction of O(3P) with iso-propyl radical (CH3)2CH
001E14 (2011)	Dorian S. N. Parker [États-Unis] ; FANGTONG ZHANG [États-Unis] ; Pavlo Maksyutenko [États-Unis] ; Ralf I Kaiser [États-Unis] ; Agnes H. H. Chang [Taïwan]	A crossed beam and ab initio investigation of the reaction of boron monoxide (11BO; X2Σ+) with acetylene (C2H2; X1Σg+)
002296 (2010)	Jennifer L. Hodgson [Australie] ; Ching Yeh Lin [Australie] ; Michelle L. Coote [Australie] ; Sylvain R. A. Marque [France] ; Krzysztof Matyjaszewski [États-Unis]	Linear Free-Energy Relationships for the Alkyl Radical Affinities of Nitroxides: A Theoretical Study
002A86 (2009)	Sergey Yakoviev [Australie] ; Maxim Avdeev [Australie] ; Mohamed Mezouar [France]	High-pressure structural behavior and equation of state of NaZnF3
003D56 (2006)	Philip Callow [Royaume-Uni] ; Peter Timmins [France] ; Geoff Kneale [Royaume-Uni]	Preliminary neutron scattering studies of the Type I restriction-modification enzyme M.Ahdl
004101 (2006)	Federico Iori [Italie] ; Elena Degoli [Italie] ; Eleonora Luppi [Italie] ; Rita Magri [Italie] ; Ivan Marri [Italie] ; G. Cantele [Italie] ; D. Ninno [Italie] ; F. Trani [Italie] ; Stefano Ossicini [Italie]	Doping in silicon nanocrystals : An ab initio study of the structural, electronic and optical properties

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List of associated Author.i

Nombre de documents	Descripteur
2	Fuyuki Shimojo
2	Gabor Czako
2	Joel M. Bowman
2	Kozo Hoshino
1	A. Garcia-Vela
1	A. Lagana
1	A. Pradel
1	ANYANG LI
1	Agnes H. H. Chang
1	Alain Archelas
1	Alan G. Sage
1	Amir P. Murani
1	B. Martinez-Haya
1	BINA FU
1	Berenger Gans
1	Bogdan Z. Dlugogorski
1	C. Gatti
1	C. Katan
1	C. Lecomte
1	CHANGJIAN XIE
1	Carlos E. Fellows
1	Ching Yeh Lin
1	Colin J. Marsden
1	D. Foix
1	D. Gonbeau
1	D. Granier
1	D. Ninno
1	DAIQIAN XIE
1	Daniel Murdock
1	Dario De Fazio
1	David J. D. Wilson
1	David J. Robinson
1	Dolores Gauyacq
1	Dorian S. N. Parker
1	Elena Degoli
1	Eleonora Luppi
1	Ellak I. Von Nagy-Felsobuki
1	Eric M. Kennedy
1	F. Dayou
1	F. J. Aoiz
1	F. Pirani
1	F. Shimojo
1	F. Trani
1	FANGTONG ZHANG
1	Federico Iori
1	G. A. Amaral
1	G. Cantele
1	Geoff Kneale
1	Grant A. D. Ritchie
1	H. H. Kwong
1	HUA GUO
1	Hervé Macarie
1	Hiroki Kaneko
1	Ibrahim A. Suleiman
1	Igor Novak
1	Ivan Marri
1	J. D. Rodriguez
1	J. Deiglmayr
1	J. F. Castillo
1	J.-M. Launay
1	JIANYI MA
1	Jan Dolfing
1	Jean-Christophe Loison
1	Jean-Michel Gillet
1	Jennifer L. Hodgson
1	Jeremy N. Harvey
1	Jiro Shimada
1	John C. Mackie
1	John F. Dobson
1	Jong-Ho Choi
1	Josep M. Lucas
1	Junichi Tashiro
1	K. Hoshino
1	Ken-Ichiro Tsuda
1	Krzysztof Matyjaszewski
1	Kyoo-Weon Kang
1	L. Banares
1	L. Rubio-Lago
1	Larry A. Viehland
1	M. Alberti
1	M. G. Gonzalez
1	M. Repp
1	M. Ribes
1	M. Souhassou
1	M. Weidemüller
1	Manuel Lara
1	Marian W. Radny
1	Martin B. Crow
1	Maxence Delsaut
1	Maxim Avdeev
1	Michael J. Gladys
1	Michael N. R. Ashfold
1	Michel Broquier
1	Michelle L. Coote
1	Min-Jin Park
1	Mohamed Jorfi
1	Mohamed Mezouar
1	N. Faginas Lago
1	O. Dulieu
1	P. Rabiller

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