Anders M N Niklasson

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 13

Top Topics

Molecular Dynamics

Preterm Infants

Angiotensin Converting Enzyme

Low Birth Weight

Top Venues

The Journal of chemical physics

Journal of chemical theory and computation

ACS central science

This page only lists publications with an associated author ORCID identifier.

Publications

Christian F A Negre, Michael E Wall, Anders M N Niklasson
Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics. The Journal of chemical physics 158 (7) (2023)
Anders M N Niklasson, Christian F A Negre
Shadow energy functionals and potentials in Born-Oppenheimer molecular dynamics. The Journal of chemical physics 158 (15) (2023)
Anders M N Niklasson, Christian F A Negre
Shadow energy functionals and potentials in Born-Oppenheimer molecular dynamics. The Journal of chemical physics 158 (15) (2023)
Van Quan Vuong, Bálint Aradi, Anders M N Niklasson, Qiang Cui, Stephan Irle
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method. Journal of chemical theory and computation (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Maksim Kulichenko, Kipton Barros, Nicholas Lubbers, Nikita Fedik, Guoqing Zhou, Sergei Tretiak, Benjamin Nebgen, Anders M N Niklasson
Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation. Journal of chemical theory and computation (2023)
James Goff, Yu Zhang, Christian Negre, Andrew Rohskopf, Anders M N Niklasson
Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models. Journal of chemical theory and computation (2023)
Anders M N Niklasson, Christian F A Negre
Shadow energy functionals and potentials in Born-Oppenheimer molecular dynamics. The Journal of chemical physics 158 (15) (2023)
Aurora E Clark, Henry Adams, Rigoberto Hernandez, Anna I Krylov, Anders M N Niklasson, Sapna Sarupria, Yusu Wang, Stefan M Wild, Qian Yang
The Middle Science: Traversing Scale In Complex Many-Body Systems. ACS central science 7 (8) (2021)
Guoqing Zhou, Benjamin T Nebgen, Nicholas Lubbers, Walter Malone, Anders M N Niklasson, Sergei Tretiak
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch. Journal of chemical theory and computation 16 (8) (2020)
Anders M N Niklasson
Density-Matrix Based Extended Lagrangian Born-Oppenheimer Molecular Dynamics. Journal of chemical theory and computation 16 (6) (2020)
Anders M N Niklasson
Next generation extended Lagrangian first principles molecular dynamics. The Journal of chemical physics 147 (5) (2018)
Valerio Vitale, Jacek Dziedzic, Alex Albaugh, Anders M N Niklasson, Teresa Head-Gordon, Chris-Kriton Skylaris
Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory. The Journal of chemical physics 146 (12) (2018)