Bobby G. Sumpter

发表

Self-Organized and Cu-Coordinated Surface Linear Polymerization

Qing Li, Jonathan R. Owens, Chengbo Han, 2013, Scientific Reports.

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

Bobby G. Sumpter, Tao Yu, Florence Fabunmi, 2018, J. Comput. Chem..

Symplectic integrators for large scale molecular dynamics simulations: A comparison of several explicit methods

Stephen K. Gray, Bobby G. Sumpter, Donald W. Noid, 1994 .

Large-Scale Normal Coordinate Analysis on Distributed Memory Parallel Systems

Chao Yang, Padma Raghavan, Bobby G. Sumpter, 2002, Int. J. High Perform. Comput. Appl..

A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets

Bobby G. Sumpter, Pinyi Lu, Pamela L. Piotrowski, 2007, J. Chem. Inf. Model..

TRAJECTORY AVERAGED NORMAL COORDINATE ANALYSIS: POLYMER DROPLETS AND CRYSTALS

Bobby G. Sumpter, Chao Yang, Donald W. Noid, 2002 .

Assessment of standard force field models against high‐quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions

Bobby G. Sumpter, Ross C. Walker, Ian R. Gould, 2009, J. Comput. Chem..

Neural Network Simulations on Massively Parallel Computers: Applications in Chemical Physics

Christian Halloy, Bobby G. Sumpter, Donald W. Noid, 1993, IWANN.

Machine learning and pattern recognition from surface molecular architectures.

Maxim Ziatdinov, Bobby G. Sumpter, Shintaro Fujii, 2017 .

COMPUTATIONAL SIMULATION AND MODELING OF MOLECULAR-BASED MATERIALS

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1998 .

Integrating Advanced Materials Simulation Techniques into an Automated Data Analysis Workflow at the Spallation Neutron Source

Thomas Proffen, Bobby G. Sumpter, Vickie E. Lynch, 2014 .

Theory and Applications of Neural Computing in Chemical Science

Bobby G. Sumpter, Donald W. Noid, and C Getino, 1994 .

Molecular dynamics simulations of polymers: Methods for optimal Fortran programming

Bobby G. Sumpter, Donald W. Noid, Bernhard Wunderlich, 1989 .

Treatment of multibody interactions in molecular simulations of systems with general bond networks

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1997, J. Comput. Chem..

A computational workflow for designing silicon donor qubits

Travis S. Humble, Jingsong Huang, Bobby G. Sumpter, 2016, Nanotechnology.

BES Roundtable on Producing and Managing Large Scientific Data with Artificial Intelligence and Machine Learning

Ian Foster, Bobby G. Sumpter, Mariam Kiran, 2019 .

Treatment of multibody interactions in molecular simulations of systems with general bond networks

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1997 .

Optical signatures of defects in low temperature Raman and photoluminescence spectra of 2D crystals (Conference Presentation)

Kai Wang, Bobby G. Sumpter, Kai Xiao, 2017, LASE.

Large-Scale Normal Coordinate Analysis for Molecular Structures

Chao Yang, Barry W. Peyton, Bobby G. Sumpter, 2001, SIAM J. Sci. Comput..

Emerging materials for lowering atmospheric carbon

Bobby G. Sumpter, Christopher W. Jones, Ilia N. Ivanov, 2017 .

Nanoscale Lubrication of Ionic Surfaces Controlled via a Strong Electric Field

Rajeev Kumar, Bobby G. Sumpter, Sergei V. Kalinin, 2015, Scientific Reports.

Application of Machine Learning tools to recognition of molecular patterns in STM images

Sergei V. Kalinin, Maxim Ziatdinov, Bobby G. Sumpter, 2016 .

Advancing manufacturing through computational chemistry

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1995 .

Density-fitted singles and doubles coupled cluster on graphics processing units

Bobby G. Sumpter, C. David Sherrill, A. Eugene DePrince, 2014 .

Engineering the Bacterial Microcompartment Domain for Molecular Scaffolding Applications

Bobby G. Sumpter, Miguel Fuentes-Cabrera, Cheryl A. Kerfeld, 2017, Front. Microbiol..

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

Thomas Proffen, Bobby G. Sumpter, Vickie E. Lynch, 2017, J. Comput. Phys..

Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds

Bobby G. Sumpter, Andrei A. Gakh, Donald W. Noid, 1994, J. Chem. Inf. Comput. Sci..

Neural networks as tools for predicting materials properties

Bobby G. Sumpter, Donald W. Noid, D. W. Noid, 1995 .

Ultrafast charge and energy exchanges at hybrid interfaces involving 2D semiconductors (Conference Presentation)

Kai Wang, Bobby G. Sumpter, Viktoriia E. Babicheva, 2017, LASE.

Computer simulation of complex, strongly coupled nanometer-scale systems: Breaking the billion atom barrier☆

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1998 .

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

Ghanshyam Pilania, Ankit Agrawal, Andrew C. E. Reid, 2020, npj Computational Materials.

A bridge for accelerating materials by design

Thomas E. Potok, Bobby G. Sumpter, Sergei V. Kalinin, 2015 .

Inverse design of two-dimensional materials with invertible neural networks

Bobby G. Sumpter, Victor Fung, Jiaxin Zhang, 2021, npj Computational Materials.

Automated and Autonomous Experiment in Electron and Scanning Probe Microscopy

Ayana Ghosh, Bobby G. Sumpter, Stephen Jesse, 2021, ArXiv.

Computer experiments on the internal dynamics of crystalline polyethylene: Mechanistic details of conformational disorder

Bobby G. Sumpter, Donald W. Noid, D. W. Noid, 1990 .

Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

Bobby G. Sumpter, Feng Liu, Mina Yoon, 2014 .

Prediction of Complexation Properties of Crown Ethers Using Computational Neural Networks

Bobby G. Sumpter, Bruce A. Moyer, Donald W. Noid, 1997 .

Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides

Bobby G. Sumpter, Paul R. C. Kent, Jingsong Huang, 2013 .

Semi-empirical study of a prototype rotaxane-based molecular shuttle

Bobby G. Sumpter, Karl Sohlberg, Donald W. Noid, 1999 .

PEDOT:PSS/QCM-based multimodal humidity and pressure sensor

Bobby G. Sumpter, Rajeev Kumar, Eric S. Muckley, 2016 .

Tunable water desalination across graphene oxide framework membranes.

Bobby G. Sumpter, Adrien Nicolaï, Vincent Meunier, 2014, Physical chemistry chemical physics : PCCP.

Extracting physics through deep data analysis

Bobby G. Sumpter, Sergei V. Kalinin, Alexei Belianinov, 2014 .

Theory of the Miscibility of Fullerenes in Random Copolymer Melts

Bobby G. Sumpter, Kenneth S. Schweizer, B. Sumpter, 2013 .

On the Geometry and Electronic Structure of the As-DNA Backbone

Bobby G. Sumpter, Miguel Fuentes-Cabrera, Arnošt Mládek, 2011 .

High-Selectivity Electrochemical Conversion of CO2 to Ethanol using a Copper Nanoparticle/N-Doped Graphene Electrode

Miaofang Chi, Yang Song, Bobby G. Sumpter, 2016 .

A neural network approach to the study of internal energy flow in molecular systems

Bobby G. Sumpter, Donald W. Noid, Coral Getino, 1992 .

Time-averaged normal coordinate analysis of polymer particles and crystals

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 2000 .

Assembly and Characterization of Well-Defined High-Molecular-Weight Poly(p-phenylene) Polymer Brushes

Bobby G. Sumpter, Massimo Malagoli, Mark D. Dadmun, 2011 .

Van der Waals Epitaxial Growth of Two-Dimensional Single-Crystalline GaSe Domains on Graphene.

Miaofang Chi, Kai Xiao, Bobby G. Sumpter, 2015, ACS nano.

Density Functional Studies of Stoichiometric Surfaces of Orthorhombic Hybrid Perovskite CH3NH3PbI3

Bobby G. Sumpter, Huijun Zhao, Jingsong Huang, 2015 .

Contribution of restricted rotors to quantum sieving of hydrogen isotopes

Bobby G. Sumpter, Donald W. Noid, Bryan C. Hathorn, 2001 .

Formation of oriented nanostructures from single molecules of conjugated polymers in microdroplets of solution: The role of solvent

Bobby G. Sumpter, Mark D. Dadmun, Sheng Dai, 2004 .

Intramolecular and reactive dynamics of OH-overtone excited HOOH (D): A classical trajectory study on a quasiseparable potential surface

Bobby G. Sumpter, Coral Getino, B. Sumpter, 1990 .

Ultrathin nanosheets of CrSiTe3: a semiconducting two-dimensional ferromagnetic material

Kai Xiao, Bobby G. Sumpter, Zheng Gai, 2016 .

An experimental and computational study of donor–linker–acceptor block copolymers for organic photovoltaics

Zhiqi Hu, Bobby G. Sumpter, Jacek Jakowski, 2018, Journal of Polymer Science Part B: Polymer Physics.

Oriented Nanostructures from Single Molecules of a Semiconducting Polymer: Polarization Evidence for Highly Aligned Intramolecular Geometries

Bobby G. Sumpter, Thomas Thundat, Mark D. Dadmun, 2003 .

Efficient treatment of out‐of‐plane bend and improper torsion interactions in MM2, MM3, and MM4 molecular mechanics calculations

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1997 .

Neural network predictions of energy transfer in macromolecules

Bobby G. Sumpter, Donald W. Noid, Coral Getino, 1992 .

The onset of instability in nanostructures: The role of nonlinear resonance

Bobby G. Sumpter, Donald W. Noid, D. W. Noid, 1995 .

Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals

Bobby G. Sumpter, Paul R. C. Kent, B. Sumpter, 2013 .

An Integrated Approach for Structural Characterization of Complex Solid State Electrolytes: The Case of Lithium Lanthanum Titanate

Mariappan Parans Paranthaman, Mikhail Feygenson, Bobby G. Sumpter, 2014 .

Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates

Bobby G. Sumpter, B. Sumpter, Don Noid, 1998 .

Untangling the isotopic effects of deuteration on the optoelectronic properties of conducting polymers

Kai Xiao, Ming Shao, Bobby G. Sumpter, 2014 .

Curvature effects in carbon nanomaterials: Exohedral versus endohedral supercapacitors

Bobby G. Sumpter, Yury Gogotsi, Jingsong Huang, 2010 .

Dynamics of fluid flow inside carbon nanotubes

Bobby G. Sumpter, Ralph C. Merkle, Donald W. Noid, 1996 .

Structure and charging kinetics of electrical double layers at large electrode voltages

Bobby G. Sumpter, Guang Feng, Jingsong Huang, 2010 .

Docking envelopes for the assembly of molecular bearings

Bobby G. Sumpter, Karl Sohlberg, Donald W. Noid, 1998 .

A universal model for nanoporous carbon supercapacitors

Bobby G. Sumpter, Jingsong Huang, Vincent Meunier, 2009 .

Spectra analysis for macromolecular systems: Chain-length effects in polymer particles

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 2000 .

Dynamics of a laser driven molecular motor

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1995 .

Estimation of the properties of hydrofluorocarbons by computer neural networks

Bobby G. Sumpter, Donald W. Noid, Elena G. Gakh, 1995 .

Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons

Bobby G. Sumpter, Paul R. C. Kent, P. Ganesh, 2013, Nano Research.

Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS2

Ondrej Dyck, Maxim Ziatdinov, Kai Xiao, 2018, npj Computational Materials.

Grafting density effects, optoelectrical properties and nano-patterning of poly(para-phenylene) brushes

Bobby G. Sumpter, Zhenzhong Sun, Xiang Yu, 2013 .

A reversible strain-induced electrical conductivity in cup-stacked carbon nanotubes.

Bobby G. Sumpter, Hiroyuki Muramatsu, Mauricio Terrones, 2013, Nanoscale.

Ion distribution in electrified micropores and its role in the anomalous enhancement of capacitance.

Bobby G. Sumpter, Jingsong Huang, Rui Qiao, 2010, ACS nano.

Application of rigid-body dynamics and semiclassical mechanics to molecular bearings

Bobby G. Sumpter, Karl Sohlberg, Donald W. Noid, 1997 .

Efficient computation of potential energy first and second derivatives for molecular dynamics, normal coordinate analysis, and molecular mechanics calculations†

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1996 .

A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets.

Bobby G. Sumpter, Pinyi Lu, Pamela L. Piotrowski, 2007 .

Heterojunctions between metals and carbon nanotubes as ultimate nanocontacts

Bobby G. Sumpter, Dmitri Golberg, Yoshio Bando, 2009, Proceedings of the National Academy of Sciences.

Novel methods for spectral analysis

Stephen K. Gray, Bobby G. Sumpter, Donald W. Noid, 1991 .

Deuteration as a Means to Tune Crystallinity of Conducting Polymers.

Bobby G. Sumpter, Jingsong Huang, Jacek Jakowski, 2017, The journal of physical chemistry letters.

Narrow-bandwidth spontaneous luminescence from oriented semiconducting polymer nanostructures

Bobby G. Sumpter, Thomas Thundat, Mark D. Dadmun, 2003 .

The dynamics of molecular bearings

Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun, 1995 .

A Comparative Study of Phosphoric Acid-Doped m-PBI Membranes

Karren L. More, Bobby G. Sumpter, Brian C. Benicewicz, 2014 .

Excited state quantum-classical molecular dynamics

Robert J. Harrison, Bobby G. Sumpter, Predrag S. Krstic, 2005 .

Dynamics of flow inside carbon nanotubes

Bobby G. Sumpter, Ralph C. Merkle, Donald W. Noid, 1997 .

Density functional investigation of the adsorption of a methane monolayer on an MgO(100) surface

Bobby G. Sumpter, William A. Shelton, Michael L. Drummond, 2006 .