T. Daniel Crawford

Molecular Sciences Software Institute — United States

Physics and Astronomy · Physical Sciences

45h-index11.2kcitations251works2.52yr avg
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Research Topics

Advanced Chemical Physics Studies(102), Spectroscopy and Quantum Chemical Studies(69), Molecular spectroscopy and chirality(44), Atmospheric Ozone and Climate(27), Molecular Spectroscopy and Structure(26)

Publications251 total

Tunneling through 100 Years of Quantum Mechanics: An ACS Collection to Celebrate the Centennial
ACS Applied Materials & Interfaces·2025
Unlocking the future of materials science: key insights from the DCTMD workshop
Journal of Materials Informatics·2025Open Access
Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods
arXiv (Cornell University)·2025Open Access
Occurrence and Impact of Electric-Field-Induced Discontinuities in Correlation Energies from Localized Pair-Natural-Orbital Methods
The Journal of Physical Chemistry A·2025Open Access
A low-cost four-component relativistic coupled cluster linear response theory based on perturbation sensitive natural spinors
The Journal of Chemical Physics·2025· 3 citedOpen Access
SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
The Journal of Physical Chemistry A·2025· 2 citedOpen Access
Pair Natural Orbitals for Coupled Cluster Quadratic Response Theory
The Journal of Physical Chemistry A·2025Open Access
50 and 100 Years Ago in <i>The Journal of Physical Chemistry</i> – 2025 Edition
The Journal of Physical Chemistry B·2025
50 and 100 Years Ago in <i>The Journal of Physical Chemistry</i> – 2025 Edition
The Journal of Physical Chemistry C·2025
50 and 100 Years Ago in <i>The Journal of Physical Chemistry</i> – 2025 Edition
The Journal of Physical Chemistry A·2025
The need to implement FAIR principles in biomolecular simulations
Nature Methods·2025· 38 citedOpen Access
Analytic Computation of Vibrational Circular Dichroism Spectra Using Second-Order Møller–Plesset Perturbation Theory
Journal of Chemical Theory and Computation·2025· 2 citedOpen Access
Real-Time Coupled Cluster Theory with Approximate Triples
The Journal of Physical Chemistry A·2025Open Access
A Review of 2024 at <i>The Journal of Physical Chemistry</i>
The Journal of Physical Chemistry B·2025
A Review of 2024 at <i>The Journal of Physical Chemistry</i>
The Journal of Physical Chemistry C·2025
A Review of 2024 at <i>The Journal of Physical Chemistry</i>
The Journal of Physical Chemistry A·2025
Cookiecutter for Computational Molecular Sciences: A Best Practices Ready Python Project Generator
Journal of Chemical Education·2024· 2 citedOpen Access
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller–Plesset Perturbation Theory and Configuration Interaction Doubles
Journal of Chemical Theory and Computation·2024· 4 citedOpen Access
Real-Time Coupled Cluster Theory with Approximate Triples
arXiv (Cornell University)·2024Open Access
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles
arXiv (Cornell University)·2024Open Access
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Frequent Co-authors

Ryan C. Fortenberry(10), Henry F. Schaefer(9), Rollin A. King(9), Timothy J. Lee(8), John F. Stanton(7), Joseph S. Francisco(6), Lori A. Burns(5), Daniel G. A. Smith(5), Ashutosh Kumar(5), C. David Sherrill(5), Nicholas J. Russ(5), Xinchuan Huang(5), Andrew C. Simmonett(4), Benjamin P. Pritchard(4), Edward F. Valeev(4), Francesco A. Evangelista(4), Justin M. Turney(4), A. Eugene DePrince(3), Edward G. Hohenstein(3), Roberto Di Remigio(3)