T Daniel Crawford (Daniel Crawford)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 49

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The journal of physical chemistry. B

Journal of natural products

Virginia Tech

Duke University (BSC)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Virginia Tech May 15 2000

United States

Professor :: Department of Chemistry

Education History

Duke University May 20 1988 - May 20 1992

United States

BSC :: Chemistry

Publications

Rollin A King, Peter Richard Schreiner, T Daniel Crawford
Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems. The journal of physical chemistry. A 128 (6) (2024)
Rollin A King, Peter Richard Schreiner, T Daniel Crawford
Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems. The journal of physical chemistry. A 128 (6) (2024)
Brendan M Shumberger, T Daniel Crawford
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles. Journal of chemical theory and computation (2024)
Rollin A King, Peter Richard Schreiner, T Daniel Crawford
Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems. The journal of physical chemistry. A (2024)
Rollin A King, Peter Richard Schreiner, T Daniel Crawford
Structure of [18]Annulene Revisited: Challenges for Computing Benzenoid Systems. The journal of physical chemistry. A 128 (6) (2024)
Brendan M Shumberger, T Daniel Crawford
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles. Journal of chemical theory and computation (2024)
Brendan M Shumberger, T Daniel Crawford
Simulation of Vibrational Circular Dichroism Spectra Using Second-Order Møller-Plesset Perturbation Theory and Configuration Interaction Doubles. Journal of chemical theory and computation (2024)
Ruhee D'Cunha, T Daniel Crawford, Mario Motta, Julia E Rice
Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory. The journal of physical chemistry. A (2023)
Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T Daniel Crawford, Nicholas J Mayhall, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A Dub
Quantum Simulation of Molecular Response Properties in the NISQ Era. Journal of chemical theory and computation (2023)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
50 and 100 Years Ago in The Journal of Physical Chemistry 2023. The journal of physical chemistry. A 127 (9) (2023)
Benjamin G Peyton, Zhe Wang, T Daniel Crawford
Reduced Scaling Real-Time Coupled Cluster Theory. The journal of physical chemistry. A (2023)
T Daniel Crawford, Anna I Krylov, Henry F Schaefer, Troy Van Voorhis
MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics. The journal of physical chemistry. A 127 (23) (2023)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
50 and 100 Years Ago in The Journal of Physical Chemistry 2023. The journal of physical chemistry. B 127 (10) (2023)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
A Review of 2022 and a Look at 2023. The journal of physical chemistry. B 127 (1) (2023)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
A Review of 2022 and a Look at 2023. The journal of physical chemistry. A 127 (1) (2023)
Paul A Craig, Jessica A Nash, T Daniel Crawford
Python scripting for biochemistry and molecular biology in Jupyter Notebooks. Biochemistry and molecular biology education : a bimonthly publication of the International Union of Biochemistry and Molecular Biology 50 (5) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
50 and 100 Years Ago in The Journal of Physical Chemistry . The journal of physical chemistry. A 126 (14) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
The Journal of Physical Chemistry : Looking Back on Our 125th Anniversary and Looking Ahead to 2022. The journal of physical chemistry. A 126 (1) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
Early-Career and Emerging Researchers in Physical Chemistry Volume 2─Call for Papers. The journal of physical chemistry. B 126 (30) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
50 and 100 Years Ago in The Journal of Physical Chemistry . The journal of physical chemistry. B 126 (14) (2022)
Zhe Wang, Benjamin G Peyton, T Daniel Crawford
Accelerating Real-Time Coupled Cluster Methods with Single-Precision Arithmetic and Adaptive Numerical Integration. Journal of chemical theory and computation 18 (9) (2022)
Andrew J Orr-Ewing, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, Joan-Emma Shea
A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry. The journal of physical chemistry. A 126 (2) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
The Journal of Physical Chemistry : Looking Back on Our 125th Anniversary and Looking Ahead to 2022. The journal of physical chemistry. B 126 (1) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland, William Aumiller
Early-Career and Emerging Researchers in Physical Chemistry Volume 2─Call for Papers. The journal of physical chemistry. A 126 (30) (2022)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland
Evolving Sections of The Journal of Physical Chemistry to Reflect an Ever-Changing Field. The journal of physical chemistry. B 125 (10) (2021)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland
Celebrating the 125th Anniversary of The Journal of Physical Chemistry. The journal of physical chemistry. A 125 (1) (2021)
Ruhee D'Cunha, T Daniel Crawford
Modeling Complex Solvent Effects on the Optical Rotation of Chiral Molecules: A Combined Molecular Dynamics and Density Functional Theory Study. The journal of physical chemistry. A 125 (15) (2021)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland
Celebrating the 125th Anniversary of The Journal of Physical Chemistry. The journal of physical chemistry. B 125 (1) (2021)
Joan-Emma Shea, T Daniel Crawford, Martin T Zanni, Gregory V Hartland
Evolving Sections of The Journal of Physical Chemistry to Reflect an Ever-Changing Field. The journal of physical chemistry. A 125 (10) (2021)
Kirk C Pearce, Rolly G Fuentes, Susana Calderon, Rageshwari Marolikar, David G I Kingston, T Daniel Crawford
Structure Elucidation and Confirmation of Phloroglucinols from the Roots of Garcinia dauphinensis by Comparison of Experimental and Calculated ECD Spectra and Specific Rotations. Journal of natural products 84 (4) (2021)
George C Schatz, Anne B McCoy, Joan-Emma Shea, Catherine Jones Murphy, Gregory D Scholes, Victor S Batista, Kankan Bhattacharyya, Juan Bisquert, T Daniel Crawford, Tanja Cuk, Robert M Dickson, D Howard Fairbrother, Maria Forsyth, John T Fourkas, Franz M Geiger, Andrew A Gewirth, Theodore Goodson Iii, Gillian R Goward, Hua Guo, Gregory V Hartland, Pavel Jungwirth, Stephan Link, Gang-Yu Liu, Zhi-Pan Liu, Benedetta Mennucci, Timothy K Minton, Amy S Mullin, Oleg V Prezhdo, William F Schneider, Benjamin J Schwartz, Neil Snider, Gemma C Solomon, Eric Weitz, Xueming Yang, Arun Yethiraj, Francisco Zaera, Martin T Zanni, Jin Zhong Zhang, Hai-Zheng Zhong, Timothy S Zwier
The JPC Periodic Table. The journal of physical chemistry. B 123 (28) (2020)
Benjamin G Peyton, Connor Briggs, Ruhee D'Cunha, Johannes T Margraf, T Daniel Crawford
Machine-Learning Coupled Cluster Properties through a Density Tensor Representation. The journal of physical chemistry. A 124 (23) (2020)
Daniel G A Smith, Lori A Burns, Andrew C Simmonett, Robert M Parrish, Matthew C Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M James, Susi Lehtola, Jonathon P Misiewicz, Maximilian Scheurer, Robert A Shaw, Jeffrey B Schriber, Yi Xie, Zachary L Glick, Dominic A Sirianni, Joseph Senan O'Brien, Jonathan M Waldrop, Ashutosh Kumar, Edward G Hohenstein, Benjamin P Pritchard, Bernard R Brooks, Henry F Schaefer, Alexander Yu Sokolov, Konrad Patkowski, A Eugene DePrince Iii, Uğur Bozkaya, Rollin A King, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of chemical physics 152 (18) (2020)
T Daniel Crawford, Hua Guo, Anne B McCoy
Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry A. The journal of physical chemistry. A 124 (25) (2020)
Ruhee D'Cunha, T Daniel Crawford
PNO++: Perturbed Pair Natural Orbitals for Coupled Cluster Linear Response Theory. Journal of chemical theory and computation 17 (1) (2020)
Charles J C Scott, Roberto Di Remigio, T Daniel Crawford, Alex J W Thom
Diagrammatic Coupled Cluster Monte Carlo. The journal of physical chemistry letters 10 (5) (2019)
George C Schatz, Anne B McCoy, Joan-Emma Shea, Catherine Jones Murphy, Gregory D Scholes, Victor S Batista, Kankan Bhattacharyya, Juan Bisquert, T Daniel Crawford, Tanja Cuk, Robert M Dickson, D Howard Fairbrother, Maria Forsyth, John T Fourkas, Franz M Geiger, Andrew A Gewirth, Theodore Goodson Iii, Gillian R Goward, Hua Guo, Gregory V Hartland, Pavel Jungwirth, Stephan Link, Gang-Yu Liu, Zhi-Pan Liu, Benedetta Mennucci, Timothy K Minton, Amy S Mullin, Oleg V Prezhdo, William F Schneider, Benjamin J Schwartz, Neil Snider, Gemma C Solomon, Eric Weitz, Xueming Yang, Arun Yethiraj, Francisco Zaera, Martin T Zanni, Jin Zhong Zhang, Hai-Zheng Zhong, Timothy S Zwier
The JPC Periodic Table. The journal of physical chemistry. A 123 (28) (2019)
T Daniel Crawford, Anne B McCoy
"New Physical Insights" in Theoretical and Computational Studies. The journal of physical chemistry. A 121 (26) (2019)
Benjamin G Peyton, T Daniel Crawford
Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties. The journal of physical chemistry. A 123 (20) (2019)
Rolly G Fuentes, Kirk C Pearce, Yongle Du, Andriamalala Rakotondrafara, Ana L Valenciano, Maria Belen Cassera, Vincent E Rasamison, T Daniel Crawford, David G I Kingston
Phloroglucinols from the Roots of Garcinia dauphinensis and Their Antiproliferative and Antiplasmodial Activities. Journal of natural products 82 (3) (2018)
J Coleman Howard, Shree Sowndarya S V, Imaad M Ansari, Taylor J Mach, Angelika Baranowska-Łączkowska, T Daniel Crawford
Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory. The journal of physical chemistry. A 122 (28) (2018)
Daniel G A Smith, Lori A Burns, Dominic A Sirianni, Daniel R Nascimento, Ashutosh Kumar, Andrew M James, Jeffrey B Schriber, Tianyuan Zhang, Boyi Zhang, Adam S Abbott, Eric J Berquist, Marvin H Lechner, Leonardo A Cunha, Alexander G Heide, Jonathan M Waldrop, Tyler Y Takeshita, Asem Alenaizan, Daniel Neuhauser, Rollin A King, Andrew C Simmonett, Justin M Turney, Henry F Schaefer, Francesco A Evangelista, A Eugene DePrince Iii, T Daniel Crawford, Konrad Patkowski, C David Sherrill
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of chemical theory and computation 14 (7) (2018)
Anna I Krylov, Theresa L Windus, Taylor Barnes, Eliseo Marin-Rimoldi, Jessica A Nash, Benjamin Pritchard, Daniel G A Smith, Doaa Altarawy, Paul Saxe, Cecilia Clementi, T Daniel Crawford, Robert J Harrison, Shantenu Jha, Vijay S Pande, Teresa Head-Gordon
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of chemical physics 149 (18) (2018)
J Coleman Howard, T Daniel Crawford
Calculating Optical Rotatory Dispersion Spectra in Solution Using a Smooth Dielectric Model. The journal of physical chemistry. A 122 (43) (2018)
J Coleman Howard, James C Womack, Jacek Dziedzic, Chris-Kriton Skylaris, Benjamin P Pritchard, T Daniel Crawford
Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory. Journal of chemical theory and computation 13 (11) (2017)
Yongle Du, Kirk C Pearce, Yumin Dai, Priscilla Krai, Seema Dalal, Maria B Cassera, Michael Goetz, T Daniel Crawford, David G I Kingston
Antiplasmodial Sesquiterpenoid Lactones from Trichospira verticillata: Structure Elucidation by Spectroscopic Methods and Comparison of Experimental and Calculated ECD Data. Journal of natural products 80 (5) (2017)
Robert M Parrish, Lori A Burns, Daniel G A Smith, Andrew C Simmonett, A Eugene DePrince, Edward G Hohenstein, Uğur Bozkaya, Alexander Yu Sokolov, Roberto Di Remigio, Ryan M Richard, Jérôme F Gonthier, Andrew M James, Harley R McAlexander, Ashutosh Kumar, Masaaki Saitow, Xiao Wang, Benjamin P Pritchard, Prakash Verma, Henry F Schaefer, Konrad Patkowski, Rollin A King, Edward F Valeev, Francesco A Evangelista, Justin M Turney, T Daniel Crawford, C David Sherrill
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of chemical theory and computation 13 (7) (2017)
Ashutosh Kumar, T Daniel Crawford
Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory. The journal of physical chemistry. A 121 (3) (2017)

T Daniel Crawford.css-eqlu8i{font-size:small;padding-left:4px;} (Daniel Crawford)

Publication Activity (10 Years)

Top Topics

Top Venues

T Daniel Crawford (Daniel Crawford)