Area of research
Electrical and Electronic Engineering · Materials Chemistry
Research interest
Research interests include Machine Learning in Materials Science, Computational Drug Discovery Methods, Organic Electronics and Photovoltaics, and Conducting polymers and applications.
The seventh blind test of crystal structure prediction: structure generation methods
QupKake: Integrating Machine Learning and Quantum Chemistry for Micro-p<i>K</i><sub>a</sub> Predictions.
<tt>cclib</tt> 2.0: An updated architecture for interoperable computational chemistry
cclib 2.0: An updated architecture for interoperable computational chemistry.
Conformer Generation for Structure-Based Drug Design: How Many and How Good?
Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences.
Determining best practices for using genetic algorithms in molecular discovery.
Using genetic algorithms to discover novel ground-state triplet conjugated polymers.
Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm.
Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells.
Organic Photovoltaic Efficiency Predictor: Data-Driven Models for Non-Fullerene Acceptor Organic Solar Cells.
Evaluating fast methods for static polarizabilities on extended conjugated oligomers.
Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers.
Understanding Conformational Entropy in Small Molecules.
Understanding Ring Puckering in Small Molecules and Cyclic Peptides.
Intrinsically Polar Piezoelectric Self-Assembled Oligopeptide Monolayers.
Machine learning to accelerate screening for Marcus reorganization energies.
Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization.
Deep Learning Coordinate-Free Quantum Chemistry.
BOKEI: Bayesian optimization using knowledge of correlated torsions and expected improvement for conformer generation.
Fast, efficient fragment-based coordinate generation for Open Babel.
Bayesian optimization for conformer generation.
Accurate electromechanical characterization of soft molecular monolayers using piezo force microscopy.
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
MRI: Acquisition of Cutting-Edge GPU and MPI Nodes for the Interdisciplinary Pitt Center for Research Computing
CSD&E: Expanding Efficient Conformer Sampling to Diverse Charged and Neutral Molecules
D3SC: CDS&E: Conformer Toolkit: Generating Accurate Small Molecule Conformer Ensembles
QLC: EAGER: Harnessing molecular conformational dynamics for electromechanical qubits
Designing Highly Polar Self-Assembled Molecular Piezoelectric Materials