Area of research
Atomic and Molecular Physics, and Optics · Molecular Biology
Research interest
Research interests include Protein Structure and Dynamics, Spectroscopy and Quantum Chemical Studies, Advanced Chemical Physics Studies, and Parallel Computing and Optimization Techniques.
Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer
The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds
Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals
Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments
Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland
Structural and Electronic Property Study of (ZnO)<sub><i>n</i></sub>, <i>n</i> ≤ 168: Transition from Zinc Oxide Molecular Clusters to Ultrasmall Nanoparticles
ASCR/HEP Exascale Requirements Review Report
High Energy Physics Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and High Energy Physics, June 10-12, 2015, Bethesda, Maryland
Molecular and Dissociative Adsorption of Water on (TiO<sub>2</sub>)<sub><i>n</i></sub> Clusters, <i>n</i> = 1–4