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Aiichiro Nakano
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Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers
T Campbell, RK Kalia, A Nakano, P Vashishta, S Ogata, S Rodgers
Physical review letters 82 (24), 4866, 1999
4431999
Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide
P Vashishta, RK Kalia, A Nakano, JP Rino
Journal of applied physics 101 (10), 2007
3632007
A crossover in the mechanical response of nanocrystalline ceramics
I Szlufarska, A Nakano, P Vashishta
Science 309 (5736), 911-914, 2005
2922005
Structure of rings in vitreous SiO 2
JP Rino, I Ebbsjö, RK Kalia, A Nakano, P Vashishta
Physical Review B 47 (6), 3053, 1993
2891993
Atomistic aspects of crack propagation in brittle materials: Multimillion atom molecular dynamics simulations
CL Rountree, RK Kalia, E Lidorikis, A Nakano, L Van Brutzel, P Vashishta
Annual Review of Materials Research 32 (1), 377-400, 2002
2572002
Molecular dynamics simulation of structural transformation in silicon carbide under pressure
F Shimojo, I Ebbsjö, RK Kalia, A Nakano, JP Rino, P Vashishta
Physical review letters 84 (15), 3338, 2000
2242000
Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics
A Nakano
Computer Physics Communications 104 (1-3), 59-69, 1997
2171997
Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina
P Vashishta, RK Kalia, A Nakano, JP Rino
Journal of Applied Physics 103 (8), 2008
2142008
Re doping in 2D transition metal dichalcogenides as a new route to tailor structural phases and induced magnetism
V Kochat, A Apte, JA Hachtel, H Kumazoe, A Krishnamoorthy, S Susarla, ...
Advanced Materials 29 (43), 1703754, 2017
2122017
Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
S Ogata, E Lidorikis, F Shimojo, A Nakano, P Vashishta, RK Kalia
Computer Physics Communications 138 (2), 143-154, 2001
2012001
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
K Nomura, RK Kalia, A Nakano, P Vashishta, ACT Van Duin, ...
Physical review letters 99 (14), 148303, 2007
1712007
Multiscale simulation of nanosystems
A Nakano, ME Bachlechner, RK Kalia, E Lidorikis, P Vashishta, ...
Computing in Science & Engineering 3 (4), 56-66, 2001
1652001
Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
F Shimojo, RK Kalia, A Nakano, P Vashishta
Computer Physics Communications 140 (3), 303-314, 2001
1622001
Dynamics and morphology of brittle cracks: A molecular-dynamics study of silicon nitride
A Nakano, RK Kalia, P Vashishta
Physical Review Letters 75 (17), 3138, 1995
1591995
A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
A Nakano
Computer Physics Communications 178 (4), 280-289, 2008
1452008
Active learning for accelerated design of layered materials
L Bassman Oftelie, P Rajak, RK Kalia, A Nakano, F Sha, J Sun, DJ Singh, ...
npj Computational Materials 4 (1), 74, 2018
1412018
Brittle dynamic fracture of crystalline cubic silicon carbide (3C-SiC) via molecular dynamics simulation
H Kikuchi, RK Kalia, A Nakano, P Vashishta, PS Branicio, F Shimojo
Journal of applied physics 98 (10), 2005
1272005
Oxidation of aluminum nanoclusters
TJ Campbell, G Aral, S Ogata, RK Kalia, A Nakano, P Vashishta
Physical Review B 71 (20), 205413, 2005
1252005
A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
A Nakano, RK Kalia, K Nomura, A Sharma, P Vashishta, F Shimojo, ...
Computational Materials Science 38 (4), 642-652, 2007
1182007
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
K Nomura, RK Kalia, A Nakano, P Vashishta
Computer Physics Communications 178 (2), 73-87, 2008
1172008
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