Ab initio molecular simulations with numeric atom-centered orbitals

• Exploring Conformational Transitions of Adenine RNA Dimer via Machine Learning Potentials

  2026 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Hexagonal Boron Nitride on Liquid and Single‐Crystal Copper: Operando X‐Ray and Atomistic Insights into Growth and Interfacial Structure

  2026 Advanced Science article Materials Science Boron and Carbon Nanomaterials Research Open access

  1

  citations
• Exploring Conformational Transitions of RNA Dimers via Machine Learning Potentials

  2026 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology RNA and protein synthesis mechanisms Open access

  0

  citations
• Frustration-Induced Many-Body Degeneracy in Spin −1/2 Molecular Quantum Rings

  2025 Journal of the American Chemical Society article Physics and Astronomy Advanced Condensed Matter Physics Open access

  9

  citations
• Atomate2: modular workflows for materials science

  2025 Digital Discovery article Materials Science Machine Learning in Materials Science Open access

  43

  citations
• Electrostatic potentials of atomic nanostructures at metal surfaces quantified by scanning quantum dot microscopy

  2024 Nature Communications article Physics and Astronomy Surface and Thin Film Phenomena Open access

  15

  citations
• Accurate quantification of the stability of the perylene-tetracarboxylic dianhydride on Au(111) molecule–surface interface

  2023 Communications Chemistry article Engineering Surface Chemistry and Catalysis Open access

  5

  citations
• New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials

  2022 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access

  4

  citations
• Graphene at Liquid Copper Catalysts: Atomic‐Scale Agreement of Experimental and First‐Principles Adsorption Height

  2022 Advanced Science article Materials Science Graphene research and applications Open access

  23

  citations
• Disentangling the electronic structure of an adsorbed graphene nanoring by scanning tunneling microscopy

  2022 Communications Materials article Engineering Molecular Junctions and Nanostructures Open access

  14

  citations
• Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

  2022 ChemRxiv preprint Materials Science Graphene research and applications Open access

  3

  citations
• Boron nitride on SiC(0001)

  2022 Physical Review Materials article Materials Science Boron and Carbon Nanomaterials Research Open access

  6

  citations
• Stacking Polymorphism in PtSe2 Drastically Affects Its Electromechanical Properties

  2022 Advanced Science article Materials Science 2D Materials and Applications Open access

  17

  citations
• Design Principles for Metastable Standing Molecules

  2022 The Journal of Physical Chemistry C article Engineering Surface Chemistry and Catalysis Open access

  5

  citations
• The stabilization potential of a standing molecule

  2021 Science Advances article Engineering Surface Chemistry and Catalysis Open access

  10

  citations
• Accessing Structural, Electronic, Transport and Mesoscale Properties of Li-GICs via a Complete DFTB Model with Machine-Learned Repulsion Potential

  2021 Materials article Engineering Advancements in Battery Materials Open access

  11

  citations
• Disentangling the Complex Electronic Structure of an Adsorbed Nanographene: Cycloarene C108

  2021 arXiv (Cornell University) preprint Engineering Molecular Junctions and Nanostructures Open access

  0

  citations
• Nano‐Scale Complexions Facilitate Li Dendrite‐Free Operation in LATP Solid‐State Electrolyte

  2021 Advanced Energy Materials article Engineering Advanced Battery Materials and Technologies Open access

  79

  citations
• Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting

  2021 International Journal of Quantum Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• IR Spectroscopic Characterization of H 2 Adsorption on Cationic Cu n + ( n = 4–7) Clusters

  2021 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  34

  citations

20 results