| Year |
Citation |
Score |
| 2018 |
Kleiner K, Nair-Kanneganti A, Negre C, Gonzales I, Niklasson A. Modeling solid-liquid interfaces using next generation quantum molecular dynamics Bulletin of the American Physical Society. DOI: 10.2172/1467197 |
0.572 |
|
| 2017 |
Vitale V, Dziedzic J, Albaugh A, Niklasson AM, Head-Gordon T, Skylaris CK. Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory. The Journal of Chemical Physics. 146: 124115. PMID 28388116 DOI: 10.1063/1.4978684 |
0.331 |
|
| 2016 |
Niklasson AM, Mniszewski SM, Negre CF, Cawkwell MJ, Swart PJ, Mohd-Yusof J, Germann TC, Wall ME, Bock N, Rubensson EH, Djidjev H. Graph-based linear scaling electronic structure theory. The Journal of Chemical Physics. 144: 234101. PMID 27334148 DOI: 10.1063/1.4952650 |
0.58 |
|
| 2016 |
Negre CF, Mniszewski SM, Cawkwell MJ, Bock N, Wall ME, Niklasson AM. Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. PMID 27267207 DOI: 10.1021/Acs.Jctc.6B00154 |
0.598 |
|
| 2015 |
Aradi B, Niklasson AM, Frauenheim T. Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids. Journal of Chemical Theory and Computation. 11: 3357-63. PMID 26575769 DOI: 10.1021/acs.jctc.5b00324 |
0.37 |
|
| 2015 |
Martínez E, Cawkwell MJ, Voter AF, Niklasson AM. Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics. 142: 154120. PMID 25903879 DOI: 10.1063/1.4917546 |
0.326 |
|
| 2015 |
Cawkwell MJ, Niklasson AM, Dattelbaum DM. Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene. The Journal of Chemical Physics. 142: 064512. PMID 25681928 DOI: 10.1063/1.4907909 |
0.341 |
|
| 2014 |
Souvatzis P, Niklasson AM. First principles molecular dynamics without self-consistent field optimization. The Journal of Chemical Physics. 140: 044117. PMID 25669515 DOI: 10.1063/1.4862907 |
0.332 |
|
| 2013 |
Souvatzis P, Niklasson AM. Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization. The Journal of Chemical Physics. 139: 214102. PMID 24320359 DOI: 10.1063/1.4834015 |
0.357 |
|
| 2011 |
Odell A, Delin A, Johansson B, Cawkwell MJ, Niklasson AM. Geometric integration in Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics. 135: 224105. PMID 22168678 DOI: 10.1063/1.3660689 |
0.414 |
|
| 2011 |
Zheng G, Niklasson AM, Karplus M. Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method. The Journal of Chemical Physics. 135: 044122. PMID 21806105 DOI: 10.1063/1.3605303 |
0.319 |
|
| 2009 |
Odell A, Delin A, Johansson B, Bock N, Challacombe M, Niklasson AM. Higher-order symplectic integration in Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics. 131: 244106. PMID 20059053 DOI: 10.1063/1.3268338 |
0.431 |
|
| 2007 |
Niklasson AM, Tymczak CJ, Challacombe M. Time-reversible ab initio molecular dynamics. The Journal of Chemical Physics. 126: 144103. PMID 17444697 DOI: 10.1063/1.2715556 |
0.308 |
|
| 2006 |
Niklasson AM, Tymczak CJ, Challacombe M. Time-reversible Born-Oppenheimer molecular dynamics. Physical Review Letters. 97: 123001. PMID 17025959 DOI: 10.1103/PhysRevLett.97.123001 |
0.307 |
|
| 2004 |
Niklasson AM, Challacombe M. Density matrix perturbation theory. Physical Review Letters. 92: 193001. PMID 15169398 DOI: 10.1103/PhysRevLett.92.193001 |
0.323 |
|
| 2004 |
Bergman A, Holmström E, Niklasson A, Nordström L, Frota-Pessôa S, Eriksson O. Magnetism of Fe clusters embedded in a Co matrix from first-principles theory Physical Review B. 70. DOI: 10.1103/Physrevb.70.174446 |
0.375 |
|
| 1996 |
Niklasson A, Mirbt S, Skriver H, Johansson B. Magnetic fingerprints of quantum well states in bcc (001) Fe/Cu /Fe trilayers Journal of Magnetism and Magnetic Materials. 156: 128-129. DOI: 10.1016/0304-8853(95)00813-6 |
0.391 |
|
| 1995 |
Niklasson A, Mirbt S, Aldén M, Skriver H, Johansson B. Exchange coupling in a Fe/Cun/Fe bcc (001) trilayer Journal of Magnetism and Magnetic Materials. 148: 209-210. DOI: 10.1016/0304-8853(95)00211-1 |
0.328 |
|
| 1995 |
Mirbt S, Niklasson A, Skriver H, Johansson B. Calculated oscillation periods of exchange coupling in Fe/Mo/Fe sandwiches Journal of Magnetism and Magnetic Materials. 148: 191-192. DOI: 10.1016/0304-8853(95)00204-9 |
0.411 |
|
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