| 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 | 836 | 2009 |
| 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 | 818 | 1998 |
| 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 | 792 | 2019 |
| 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 | 634 | 2003 |
| 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 | 630 | 2002 |
| Towards an exact description of electronic wavefunctions in real solids GH Booth, A Grüneis, G Kresse, A Alavi Nature 493 (7432), 365-370, 2013 | 602 | 2013 |
| 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 | 437 | 2010 |
| 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 | 342 | 2017 |
| 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 | 303 | 1996 |
| Ab Initio Molecular Dynamics with Excited Electrons A Alavi, J Kohanoff, M Parrinello, D Frenkel Physical review letters 73 (19), 2599, 1994 | 292 | 1994 |
| 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 | 285 | 2003 |
| 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 | 267 | 2001 |
| 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 | 226 | 1999 |
| 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 | 225 | 2004 |
| 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 | 216 | 2020 |
| 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 | 210 | 2016 |
| 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 | 207 | 2000 |
| 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 | 185 | 2011 |
| 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 | 181 | 2003 |
| Ab initio calculations on the Al 2 O 3 (0001) surface I Batyrev, A Alavi, MW Finnis Faraday Discussions 114, 33-43, 1999 | 173 | 1999 |
