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ali alavi
ali alavi
Max Planck Institute for Solid State Research, Stuttgart, and University of Cambridge
Verified email at cam.ac.uk - Homepage
Title
Cited by
Cited by
Year
CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study
A Alavi, P Hu, T Deutsch, PL Silvestrelli, J Hutter
Physical Review Letters 80 (16), 3650, 1998
7811998
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
GH Booth, AJW Thom, A Alavi
The Journal of chemical physics 131 (5), 2009
7682009
OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
6982019
Catalytic role of gold in gold-based catalysts: A density functional theory study on the CO oxidation on gold
ZP Liu, P Hu, A Alavi
Journal of the American Chemical Society 124 (49), 14770-14779, 2002
6222002
Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces
A Michaelides, ZP Liu, CJ Zhang, A Alavi, DA King, P Hu
Journal of the American Chemical Society 125 (13), 3704-3705, 2003
5942003
Towards an exact description of electronic wavefunctions in real solids
GH Booth, A Grüneis, G Kresse, A Alavi
Nature 493 (7432), 365-370, 2013
5842013
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
D Cleland, GH Booth, A Alavi
The Journal of chemical physics 132 (4), 2010
4012010
Semistochastic heat-bath configuration interaction method: Selected configuration interaction with semistochastic perturbation theory
S Sharma, AA Holmes, G Jeanmairet, A Alavi, CJ Umrigar
Journal of chemical theory and computation 13 (4), 1595-1604, 2017
2962017
Ab initio Molecular Dynamics Simulation of Laser Melting of Silicon
PL Silvestrelli, A Alavi, M Parrinello, D Frenkel
Physical review letters 77 (15), 3149, 1996
2961996
Ab initio molecular dynamics with excited electrons
A Alavi, J Kohanoff, M Parrinello, D Frenkel
Physical review letters 73 (19), 2599, 1994
2881994
Different surface chemistries of water on Ru {0001}: from monomer adsorption to partially dissociated bilayers
A Michaelides, A Alavi, DA King
Journal of the American Chemical Society 125 (9), 2746-2755, 2003
2692003
Ab initio simulation of charged slabs at constant chemical potential
AY Lozovoi, A Alavi, J Kohanoff, RM Lynden-Bell
The Journal of Chemical Physics 115 (4), 1661-1669, 2001
2582001
First-principles calculations of the ideal cleavage energy of bulk niobium (111)/α-alumina (0001) interfaces
IG Batirev, A Alavi, MW Finnis, T Deutsch
Physical review letters 82 (7), 1510, 1999
2261999
Insight into H 2 O-ice adsorption and dissociation on metal surfaces from first-principles simulations
A Michaelides, A Alavi, DA King
Physical Review B 69 (11), 113404, 2004
2172004
Equilibrium and adhesion of Nb/sapphire: The effect of oxygen partial pressure
IG Batyrev, A Alavi, MW Finnis
Physical Review B 62 (7), 4698, 2000
2032000
Combining the complete active space self-consistent field method and the full configuration interaction quantum Monte Carlo within a super-CI framework, with application to …
G Li Manni, SD Smart, A Alavi
Journal of chemical theory and computation 12 (3), 1245-1258, 2016
1932016
Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods
GH Booth, D Cleland, AJW Thom, A Alavi
The Journal of chemical physics 135 (8), 2011
1742011
A theoretical and experimental study of castor oil-based inhibitor for corrosion inhibition of mild steel in acidic medium at elevated temperatures
A Farhadian, A Rahimi, N Safaei, A Shaabani, M Abdouss, A Alavi
Corrosion Science 175, 108871, 2020
1712020
Reconstruction of charged surfaces: General trends and a case study of Pt (110) and Au (110)
AY Lozovoi, A Alavi
Physical Review B 68 (24), 245416, 2003
1682003
Ab initio calculations on the Al 2 O 3 (0001) surface
I Batyrev, A Alavi, MW Finnis
Faraday Discussions 114, 33-43, 1999
1661999
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