Emily A. Carter

发表

Massively Parallel Complete Active Space Self Consistent Field Molecular Dynamics

Emily A. Carter, 1997 .

libKEDF: An accelerated library of kinetic energy density functionals

Emily A. Carter, Johannes M. Dieterich, William C. Witt, 2017, J. Comput. Chem..

STRIPS, CLEARCUTS, AND DEFERMENT CUTS: HARVEST COSTS AND SITE IMPACTS FOR ALTERNATIVE PRESCRIPTIONS IN UPLAND HARDWOODS

Bryce J. Stokes, Emily A. Carter, Robert B. Rummer, 1997 .

First Principles Predictions of Gun Tube Erosion Chemistry and Possible Protective Coatings

Emily A. Carter, 2002 .

Minimizing Soil Impacts from Forest Operations

Emily A. Carter, E. Carter, 2011 .

Embedding methods: application and development

Emily A. Carter, Jin Cheng, Florian Libisch, 2013 .

Error vector choice in direct inversion in the iterative subspace method

Emily A. Carter, Irina V. Ionova, E. Carter, 1996, J. Comput. Chem..

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

Chen Huang, Linda Hung, Emily A. Carter, 2010, Comput. Phys. Commun..

Soil response to skidder and dozer traffic as indicated by soil stress residuals

Emily A. Carter, Scott M. Barrett, John Klepac, 2015 .

In the Footsteps of Irving Langmuir: Physical Chemistry in Service of Society

Emily A. Carter, 2017 .

Atomic-scale insight and design principles for turbine engine thermal barrier coatings from theory

Emily A. Carter, Kristen A. Marino, Berit Hinnemann, 2011, Proceedings of the National Academy of Sciences.

Shared-memory parallelization of a local correlation multi-reference CI program

Mark S. Gordon, Theresa L. Windus, Emily A. Carter, 2014, Comput. Phys. Commun..

Virtual Design and Testing of Materials: A Multiscale Approach

Rob Phillips, Emily A. Carter, Michael Ortiz, 2006 .

Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory

Emily A. Carter, Claudine C. Tazartes, Christopher Radcliffe Anderson, 1998, J. Comput. Chem..

Pseudospectral correlation methods on distributed memory parallel architectures

Emily A. Carter, Todd J. Martínez, T. Martínez, 1995 .

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

Chen Huang, Linda Hung, Emily A. Carter, 2015, Comput. Phys. Commun..

The role of reactive elements in thermal barrier coatings

Emily A. Carter, Emily A. Jarvis, 2002, Comput. Sci. Eng..

Introducing PROFESS: A new program for orbital-free density functional theory calculations

Emily A. Carter, Gregory S. Ho, Vincent L. Lignères, 2008, Comput. Phys. Commun..

Erratum: Prediction of Dislocation Nucleation during Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method

Emily A. Carter, Michael Ortiz, Robin L. Hayes, 2008, Multiscale Model. Simul..

Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-continuum Method

Emily A. Carter, Michael Ortiz, Robin L. Hayes, 2005, Multiscale Model. Simul..

Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum

Emily A. Carter, Sahar Sharifzadeh, S. Sharifzadeh, 2008 .

Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Emily A. Carter, Thorsten Klüner, Niranjan Govind, 2002 .

Effect of Antisite Defects on the Formation of Oxygen Vacancies in Sr2FeMoO6: Implications for Ion and Electron Transport

Emily A. Carter, Michele Pavone, Michele Pavone, 2011 .

Challenges in Modeling Materials Properties Without Experimental Input

Emily A. Carter, E. Carter, 2008, Science.

Chemisorption of oxygen, chlorine, hydrogen, hydroxide, and ethylene on silver clusters: A model for the olefin epoxidation reaction

William A. Goddard, Emily A. Carter, W. Goddard, 1989 .

Surface Energy as a Descriptor of Catalytic Activity

Emily A. Carter, Houlong L. Zhuang, E. Carter, 2016 .

Prediction of dislocation nucleation during nanoindentation of Al3Mg by the orbital-free density functional theory local quasicontinuum method

Emily A. Carter, Michael Ortiz, Gregory S. Ho, 2006 .

Pseudospectral Møller-Plesset perturbation theory through third order

Emily A. Carter, Todd J. Martínez, T. Martínez, 1994 .

Mechanistic Insights into Photocatalyzed Hydrogen Desorption from Palladium Surfaces Assisted by Localized Surface Plasmon Resonances.

Emily A. Carter, E. Carter, Vincent A. Spata, 2018, ACS nano.

Error vector choice in direct inversion in the iterative subspace method

Emily A. Carter, Irina V. Ionova, 1996 .

Toward an orbital-free density functional theory of transition metals based on an electron density decomposition

Emily A. Carter, Chen Huang, Chen Huang, 2012 .

Spin-Dependent Pseudopotentials in the Solid State Environment

Emily A. Carter, E. Carter, F. Starrost, 2003 .

Linear-scaling parallel algorithms for the first principles treatment of metals ✩

Emily A. Carter, E. Carter, Stuart C. Watson, 2000 .

Adsorption and dissociation of CO on Fe(1 1 0) from first principles

Emily A. Carter, De-en Jiang, E. Carter, 2004 .

Spin eigenstate-dependent Hartree—Fock molecular dynamics

Emily A. Carter, Bernd Hartke, E. Carter, 1992 .

Titanium incorporation into hematite photoelectrodes: Theoretical considerations and experimental observations

Emily A. Carter, Gunnar Westin, Bruce E. Koel, 2014 .

Preconditioners and Electron Density Optimization in Orbital-Free Density Functional Theory

Emily A. Carter, Linda Hung, Chen Huang, 2012 .

Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research

Emily A. Carter, Ashwin Ramasubramaniam, E. Carter, 2007 .

Nonlocal orbital-free kinetic energy density functional for semiconductors

Emily A. Carter, Chen Huang, Chen Huang, 2010 .

Electrochemical reactivities of pyridinium in solution: consequences for CO2 reduction mechanisms

Emily A. Carter, John A. Keith, E. Carter, 2013 .

Application of GPS Technology to Monitor Traffic Intensity and Soil Impacts in a Forest Harvest Operation

Timothy P. McDonald, Emily A. Carter, John L. Torbert, 1999 .

Using the global positioning system to map disturbance patterns of forest harvesting machinery

Timothy P. McDonald, Emily A. Carter, E. Carter, 2002 .

Quantifying hot carrier and thermal contributions in plasmonic photocatalysis

Hangqi Zhao, Chao Zhang, Emily A. Carter, 2018, Science.

Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealing

Emily A. Carter, Bernd Hartke, E. Carter, 1992 .

Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

Emily A. Carter, Nicholas J. Mosey, E. Carter, 2007 .

A COMPARISON OF CAR-PARRINELLO AND BORN-OPPENHEIMER GENERALIZED VALENCE BOND MOLECULAR DYNAMICS

Emily A. Carter, E. Carter, I. V. Ionova, 1995 .

The melting point of lithium: an orbital-free first-principles molecular dynamics study

Emily A. Carter, Linda Hung, Chen Huang, 2013 .

Local correlation in the virtual space in multireference singles and doubles configuration interaction

Emily A. Carter, Derek Walter, Arun Venkatnathan, 2003 .

Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment

Emily A. Carter, Niranjan Govind, Yan Alexander Wang, 1998 .

Adsorption of Al, O, Hf, Y, Pt, and S Atoms on α-Al2O3(0001)

Emily A. Carter, Berit Hinnemann, E. Carter, 2007 .

Relation between singlet-triplet gaps and bond energies

William A. Goddard, Emily A. Carter, W. Goddard, 1986 .

Gender Differences and Performance in Science

Jane Zimmer Daniels, Susan Staffin Metz, Daryl E. Chubin, 2005, Science.

Multi-reference weak pairs local configuration interaction: efficient calculations of bond breaking

Emily A. Carter, Derek Walter, E. Carter, 2001 .

Pseudospectral full configuration interaction

Emily A. Carter, Todd J. Martínez, T. Martínez, 1992 .

Direct inversion in the iterative subspace‐induced acceleration of the ridge method for finding transition states

Emily A. Carter, E. Carter, I. V. Ionova, 1995 .

Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment

Emily A. Carter, Yan Alexander Wang, Baojing Zhou, 2004 .

Spin-dependent pseudopotentials

Emily A. Carter, E. Carter, Stuart C. Watson, 1998 .

PSEUDOSPECTRAL METHODS APPLIED TO THE ELECTRON CORRELATION PROBLEM

Emily A. Carter, Todd J. Martínez, T. Martínez, 1995 .

Describing metal surfaces and nanostructures with orbital-free density functional theory

Emily A. Carter, Chen Huang, Gregory S. Ho, 2007 .

Opinion: Quantum solutions for a sustainable energy future

Emily A. Carter, Johannes M. Dieterich, E. Carter, 2017 .

Orbital-free kinetic-energy functionals for the nearly free electron gas

Emily A. Carter, Niranjan Govind, Yan Alexander Wang, 1998 .

Density-functional-theory-based local quasicontinuum method: Prediction of dislocation nucleation

Emily A. Carter, Michael Ortiz, M. Ortiz, 2004 .