Calcul ab initio And NotDavid J. D. Wilson
List of bibliographic references
Number of relevant bibliographic references: 32.| Ident. | Authors (with country if any) | Title |
|---|---|---|
| 000A23 | Tim Gould [Australie] ; S. Lebegue [France] ; John F. Dobson [Australie, France] | Dispersion corrections in graphenic systems: a simple and effective model of binding |
| 001084 | 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 | 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 | 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 | 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 | 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 | 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 | J. Deiglmayr [Allemagne] ; M. Repp [Allemagne] ; O. Dulieu [France] ; R. Wester [Australie] ; M. Weidemüller [Allemagne] | Population redistribution in optically trapped polar molecules |
| 001792 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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 | Sergey Yakoviev [Australie] ; Maxim Avdeev [Australie] ; Mohamed Mezouar [France] | High-pressure structural behavior and equation of state of NaZnF3 |
| 003D56 | 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 | 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 |
| 004998 | Jean-Michel Gillet [France] ; Pierre J. Becker [France] | Position and momentum densities. Complementarity at work: refining a quantum model from different data sets |
| 004C27 | David J. Robinson [Australie] ; Amir P. Murani [France] ; Trevor J. Hicks [Australie] | Comparison of theory and experiment for the magneto-compositional correlation in a ferromagnetic Fe-V crystal |
| 004C88 | P. Rabiller [France] ; M. Souhassou [France] ; C. Katan [France] ; C. Gatti [Italie] ; C. Lecomte [France] | Accuracy of topological analysis of gridded electron densities |
| 005449 | D. Foix [France] ; D. Gonbeau [France] ; D. Granier [France] ; A. Pradel [France] ; M. Ribes [France] | Electronic structure of thiogermanate and thioarseniate glasses : Experimental (XPS) and theoretical (ab initio) characterizations |
| 005745 | Shuji Munejiri [Japon] ; Fuyuki Shimojo [Japon] ; Kozo Hoshino [Japon] | Photo-induced polymerization in liquid sulfur studied by an ab initio molecular-dynamics simulation |
| 005814 | Larry A. Viehland [États-Unis] | Ion-atom interaction potentials and transport properties |
| 005826 | Junichi Tashiro [Japon] ; Tetsuya Morishita [Japon] ; Shuichi Nose [Japon] | Influence of k-point sampling on stability of structures obtained by ab initio MD simulations |
| 005928 | H. H. Kwong [Singapour] ; Y. P. Feng [Singapour] ; T. B. Boo [Singapour] | Composition dependent properties of GaAs clusters |
| 005969 | Fuyuki Shimojo [Japon] ; Kozo Hoshino [Japon] ; Y. Zempo [Japon] | Ab initio molecular-dynamics simulation method for complex liquids |
| 005970 | Ken-Ichiro Tsuda [Japon] ; Hiroki Kaneko [Japon] ; Jiro Shimada [Japon] ; Toshikazu Takada [Japon] | Ab initio MO studies of interaction mechanisms of Protein Kinase C with cell membranes |
| 005973 | Y. Senda [Japon] ; F. Shimojo [Japon] ; K. Hoshino [Japon] | A survival of the polyanions in liquid alloys |
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