Publications

Preprints 10
2023 5
2022 5
2021 7
2020 2
2019 4
2018 2
2017 2
2016 2
2015 1
2014 2
2013 7
2012 4
2011 5
2010 1
2008 2
2006 1
Total 62

2023

Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences

J. Chem. Inf. Model. 2023

Conformer Generation for Structure-Based Drug Design: How Many and How Good?

J. Chem. Inf. Model. 2023, 63(21) 6598–6607

Determining Best Practices for Using Genetic Algorithms in Molecular Discovery

J. Chem. Phys. 2023, 159, 091501

Using genetic algorithms to discover novel ground-state triplet conjugated polymers

Phys. Chem. Chem. Phys., (2023),25, 11278-11285

Screening Efficient Tandem Organic Solar Cells with Machine Learning and Genetic Algorithms

J. Phys. Chem. C 2023, 127, 13, 6179–6191

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2022

Evaluating Fast Methods for Static Polarizabilities on Extended Conjugated Oligomers

Phys. Chem. Chem. Phys., (2022),24, 23173-23181

Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells

J. Chem. Phys. 156, 174107 (2022)

Organic Photovoltaic Efficiency Predictor: Data-Driven Predictions of Power Conversion Efficiencies of Non-Fullerene Acceptor Organic Solar Cells

J. Phys. Chem. Lett. (2022), 13, 19, 4235–4243

Pareto Optimization of Oligomer Polarizability and Dipole Moment using a Genetic Algorithm

J. Phys. Chem. A (2022), 126, 17, 2750–2760

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

J. Phys. Chem. Lett. (2022) 13, 9, 2158–2164

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2021

Deep learning coordinate-free quantum chemistry

J. Phys. Chem. A 2021, 125, 40, 8978–8986

Machine learning to accelerate screening for Marcus reorganization energies

J. Chem. Phys. 155, 054106 (2021).

Integrating Python into an Undergraduate Mathematics for Chemists Course

Teaching Programming across the Chemistry Curriculum, Chapter 9, pp 123-134

Understanding Conformational Entropy in Small Molecules

J. Chem. Theory Comput. 2021, 17, 4, 2099–2106

Intrinsically Polar Piezoelectric Self-Assembled Oligopeptide Monolayers

Adv.Mater. (2021), 33, 2007486

Evaluation of Thermochemical Machine Learning for Potential Energy Curves and Geometry Optimization

J. Phys. Chem. A (2021) ASAP.

Understanding Ring Puckering in Small Molecules and Cyclic Peptides

J. Chem. Inf. Model. (2021) 61 (2) 743–755.

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2020

Assessing conformer energies using electronic structure and machine learning methods

Int. J. Quantum Chem. (2020) 122 e26381.

BOKEI Bayesian Optimization Using Knowledge of Correlated Torsions and Expected Improvement for Conformer Generation

Phys. Chem. Chem. Phys. (2020) 22(9) 5211-5219.

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2019

Accurate Electromechanical Characterization of Soft Molecular Monolayers using Piezo Force Microscopy

Nanoscale Adv. 2019, 1, 4834 - 4843

Highly Tunable Molecularly Doped Flexible Poly(dimethylsiloxane) Foam Piezoelectric Energy Harvesters

ACS Appl. Energy Mater. 2019 2(9) 6484-6489

Fast, efficient fragment-based coordinate generation for Open Babel

J. Cheminf. (2019) 11 art. 49.

Bayesian optimization for conformer generation

J. Cheminf. (2019) 11 art. 32.

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2018

Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

J. Chem. Theory Comp. (2018) 14(11) 5553-5566.

A sobering assessment of small molecule force field methods for low energy conformer predictions

Int. J. Quant. Chem. (2018) 118(5) e25512.

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2017

Sequence Effects in Donor–Acceptor Oligomeric Semiconductors Comprising Benzothiadiazole and Phenylenevinylene Monomers

Macromol. (2017) 50(1) 151-161.

Interplay among Sequence, Folding Propensity, and Bio-Piezoelectric Response in Short Peptides and Peptoids

J. Phys. Chem. B (2017) 121(44) 10269-10275.

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2016

Molecularly-doped polyurethane foams with massive piezoelectric response

J. Mater. Chem. C (2016) 4(20) 4387-4392.

Sequence Effects in Conjugated Donor–Acceptor Trimers and Polymers

Macromol. Rapid Commun. (2016) 37(11) pp. 882–887.

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2015

Effects of Delocalized Charge Carriers in Organic Solar Cells: Predicting Nanoscale Device Performance from Morphology

Advanced Functional Materials, 2015, 25, pp. 1996–2003.

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2014

Sequence Matters: Determining the Sequence Effect of Electronic Structure Properties in π-Conjugated Polymers

ACS Symposium Series 2014 Vol. 1170, Chapter 25, pp 379–393.

Piezoelectric hydrogen bonding: computational screening for a design rationale

J. Phys. Chem. A. (2014) 118(35) 1365-1370.

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2013

Efficient Computational Screening of Organic Polymer Photovoltaics

J. Phys. Chem. Lett. (2013) 4(10), 1613-1623.

Asymmetric Surface Potential Energy Distributions in Organic Electronic Materials via KPFM

J. Phys. Chem. C, 2013, 117 (36), pp 18367–18374.

Single-Molecule Piezoelectric Deformation

J. Phys. Chem. C. 2013, 117 (33), pp 16783–16790.

Piezoelectric effects of applied electric fields on hydrogen-bond interactions: first-principles electronic structure investigation of weak electrostatic interactions

J. Phys. Chem. Lett. (2013) 4(9) 1365-1370.

Sequence Matters: Modulating Electronic and Optical Properties of Conjugated Oligomers via Tailored Sequence

Macromolecules 2013 46(4) 1384–1392.

Monte Carlo Simulations of Charge Transport in 2D Organic Photovoltaics

J. Phys. Chem. Lett. 2013 4(1) 36-42.

Oxidation-Induced Photoluminescence of Conjugated Polymers

J. Phys. Chem. B (2013) 117(16), 4528-4535.

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2012

Electronic Coupling between Two Amine Redox Sites through the 5,5′-Positions of Metal-Chelating 2,2′-Bipyridines

Chem. Eur. J. 2012 18(45) pp. 14497–14509.

Simulating Charge Injection and Dynamics in Micro-scale Organic Field-Effect Transistors

J. Phys. Chem. C 2012 116(40) 21232-21239.

Avogadro: An advanced semantic chemical editor, visualization, and analysis platform

J. Cheminf. 2012 4:17.

Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Charge Traps

J. Phys. Chem. C 2012 116(22) 11852-11858.

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2011

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on

J. Cheminf. 2011 3 Art. 37.

Open Babel: An Open Chemical Toolbox

J. Cheminf. 2011 3:33.

Effects of Charge Localization on the Orbital Energies of Bithiophene Clusters

J. Phys. Chem. C 2011 115(35) pp 17558–17563.

Computational Design and Selection of Optimal Organic Photovoltaics

J. Phys. Chem. C 2011 115(32) 16200–16210

Confab: Systematic generation of diverse low-energy conformers

J. Cheminf. 2011 3:8.

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2010

Charge Transport in Imperfect Organic Field Effect Transistors: Effects of Explicit Defects and Electrostatics

J. Phys. Chem. C 2010 114(48) 20417-20423.

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2008

Cinfony - combining Open Source cheminformatics toolkits behind a common interface

Chem. Central J. 2008 2 art. 24.

Pybel: A Python wrapper for the OpenBabel cheminformatics toolkit

Chem. Central J. 2008 2 art. 5.

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2006

The Blue Obelisk—Interoperability in Chemical Informatics

J. Chem. Inf. Model. 2006 46(3) 991-998.

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In the Pipeline Preprints

Origins of Negative and Positive Electromechanical Response of Oligopeptide Piezoelectrics

ChemRxiv

Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

ChemRxiv

Robust Photopatterning of Gold-Thiol Self-Assembled Monolayers

ChemRxiv

Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

ChemRxiv

Single Molecule Ferroelectrics via Conformational Inversion - An Electronic Structure Investigation

arXiv

Self-Assembled Monolayer Piezoelectrics - Electric-Field Driven Conformational Changes

arXiv

Rapid Computational Optimization of Molecular Properties using Genetic Algorithms - Searching Across Millions of Compounds for Organic Photovoltaic Materials

arXiv

Inverse Design of Conjugated Polymers from Computed Electronic Structure Properties - Model Chemistries of Polythiophenes

arXiv

Developing a Molecular Theory of Electromechanical Responses

arXiv

Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

ChemRxiv

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