Thomas Daniel Crawford, Ph.D. - Publications

Affiliations: 
Chemistry Virginia Polytechnic Institute and State University, Blacksburg, VA, United States 
Area:
Theoretical chemistry
Website:
http://www.crawford.chem.vt.edu/

109 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, ... ... Crawford TD, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  1
2020 Peyton BG, Briggs C, D'Cunha R, Margraf JT, Crawford TD. Machine-Learning Coupled Cluster Properties through a Density Tensor Representation. The Journal of Physical Chemistry. A. PMID 32412756 DOI: 10.1021/Acs.Jpca.0C02804  1
2019 Peyton BG, Crawford TD. Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties. The Journal of Physical Chemistry. A. PMID 31058506 DOI: 10.1021/Acs.Jpca.9B03864  1
2018 Elrick MJ, Gordon-Lipkin E, Crawford TO, Van Haren K, Messacar K, Thornton N, Dee E, Voskertchian A, Nance JR, Muñoz LS, Gorman MP, Benson LA, Thomas DL, Pardo CA, Milstone AM, et al. Clinical Subpopulations in a Sample of North American Children Diagnosed With Acute Flaccid Myelitis, 2012-2016. Jama Pediatrics. PMID 30500056 DOI: 10.1001/Jamapediatrics.2018.4890  0.01
2018 Howard JC, Crawford TD. Calculating Optical Rotatory Dispersion Spectra in Solution Using a Smooth Dielectric Model. The Journal of Physical Chemistry. A. PMID 30296087 DOI: 10.1021/acs.jpca.8b07803  0.36
2018 Howard JC, Sowndarya S V S, Ansari I, Mach TJ, Baranowska-Laczkowska A, Crawford TD. On the Performance of Property-Optimized Basis Sets for Optical Rotation With Coupled Cluster Theory. The Journal of Physical Chemistry. A. PMID 29923720 DOI: 10.1021/acs.jpca.8b04183  0.36
2018 Smith DGA, Burns LA, Sirianni DA, Nascimento DR, Kumar A, James AM, Schriber JB, Zhang T, Zhang B, Abbott AS, Berquist EJ, Lechner MH, Cunha LA, Heide AG, Waldrop JM, ... ... Crawford TD, et al. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Journal of Chemical Theory and Computation. PMID 29771539 DOI: 10.1021/Acs.Jctc.8B00286  1
2017 Howard JC, Womack JC, Dziedzic J, Skylaris CK, Pritchard BP, Crawford TD. Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 28968495 DOI: 10.1021/acs.jctc.7b00833  0.36
2017 Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, ... ... Crawford TD, et al. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Journal of Chemical Theory and Computation. PMID 28489372 DOI: 10.1021/Acs.Jctc.7B00174  1
2015 McAlexander HR, Crawford TD. A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties. Journal of Chemical Theory and Computation. PMID 26626230 DOI: 10.1021/acs.jctc.5b00898  0.32
2015 Crawford TD, Kumar A, Hannon KP, Höfener S, Visscher L. Frozen-Density Embedding Potentials and Chiroptical Properties. Journal of Chemical Theory and Computation. 11: 5305-15. PMID 26574324 DOI: 10.1021/Acs.Jctc.5B00845  1
2015 Romero FA, Taylor AM, Crawford TD, Tsui V, Cote A, Magnuson S. Disrupting Acetyl-Lysine Recognition: Progress in the Development of Bromodomain Inhibitors. Journal of Medicinal Chemistry. PMID 26572217 DOI: 10.1021/Acs.Jmedchem.5B01514  0.01
2015 Yu Q, Bowman JM, Fortenberry RC, Mancini JS, Lee TJ, Crawford TD, Klemperer W, Francisco JS. The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(.) The Journal of Physical Chemistry. A. PMID 26529262 DOI: 10.1021/Acs.Jpca.5B09682  1
2015 Fortenberry RC, Yu Q, Mancini JS, Bowman JM, Lee TJ, Crawford TD, Klemperer WF, Francisco JS. Communication: Spectroscopic consequences of proton delocalization in OCHCO(.). The Journal of Chemical Physics. 143: 071102. PMID 26298107 DOI: 10.1063/1.4929345  1
2015 Ndubaku CO, Crawford TD, Chen H, Boggs JW, Drobnick J, Harris SF, Jesudason R, McNamara E, Nonomiya J, Sambrone A, Schmidt S, Smyczek T, Vitorino P, Wang L, Wu P, et al. Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis. Acs Medicinal Chemistry Letters. 6: 913-8. PMID 26288693 DOI: 10.1021/Acsmedchemlett.5B00174  0.01
2015 McAlexander HR, Crawford TD. Simulation of circularly polarized luminescence spectra using coupled cluster theory. The Journal of Chemical Physics. 142: 154101. PMID 25903860 DOI: 10.1063/1.4917521  0.32
2015 Friedrich J, McAlexander HR, Kumar A, Crawford TD. Incremental evaluation of coupled cluster dipole polarizabilities. Physical Chemistry Chemical Physics : Pccp. 17: 14284-96. PMID 25531433 DOI: 10.1039/c4cp05076b  0.32
2015 McAlexander HR, Crawford TD. Simulation of circularly polarized luminescence spectra using coupled cluster theory Journal of Chemical Physics. 142. DOI: 10.1063/1.4917521  0.32
2015 Friedrich J, McAlexander HR, Kumar A, Crawford TD. Incremental evaluation of coupled cluster dipole polarizabilities Physical Chemistry Chemical Physics. 17: 14234-14296. DOI: 10.1039/c4cp05076b  0.32
2014 Wang L, Stanley M, Boggs JW, Crawford TD, Bravo BJ, Giannetti AM, Harris SF, Magnuson SR, Nonomiya J, Schmidt S, Wu P, Ye W, Gould SE, Murray LJ, Ndubaku CO, et al. Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorganic & Medicinal Chemistry Letters. 24: 4546-52. PMID 25139565 DOI: 10.1016/J.Bmcl.2014.07.071  0.01
2014 Kokkin DL, Reilly NJ, Fortenberry RC, Crawford TD, McCarthy MC. Optical spectra of the silicon-terminated carbon chain radicals SiCnH (n = 3,4,5). The Journal of Chemical Physics. 141: 044310. PMID 25084913 DOI: 10.1063/1.4883521  1
2014 Fortenberry RC, Huang X, Crawford TD, Lee TJ. Quartic force field rovibrational analysis of protonated acetylene, C2H3(+), and its isotopologues. The Journal of Physical Chemistry. A. 118: 7034-43. PMID 25076406 DOI: 10.1021/Jp506441G  1
2014 Caricato M, Vaccaro PH, Crawford TD, Wiberg KB, Lahiri P. Insights on the origin of the unusually large specific rotation of (1S,4S)-norbornenone. The Journal of Physical Chemistry. A. 118: 4863-71. PMID 24937353 DOI: 10.1021/Jp504345G  1
2014 Crawford TD, Ndubaku CO, Chen H, Boggs JW, Bravo BJ, Delatorre K, Giannetti AM, Gould SE, Harris SF, Magnuson SR, McNamara E, Murray LJ, Nonomiya J, Sambrone A, Schmidt S, et al. Discovery of selective 4-Amino-pyridopyrimidine inhibitors of MAP4K4 using fragment-based lead identification and optimization. Journal of Medicinal Chemistry. 57: 3484-93. PMID 24673130 DOI: 10.1021/Jm500155B  0.01
2014 Fortenberry RC, Huang X, McCarthy MC, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of cis- and trans-HOCS, HSCO, and isotopologues via quartic force fields. The Journal of Physical Chemistry. B. 118: 6498-510. PMID 24635494 DOI: 10.1021/Jp412362H  1
2014 Lahiri P, Wiberg KB, Vaccaro PH, Caricato M, Crawford TD. Large solvation effect in the optical rotatory dispersion of norbornenone. Angewandte Chemie (International Ed. in English). 53: 1386-9. PMID 24375760 DOI: 10.1002/Anie.201306339  1
2014 Fortenberry RC, Huang X, Crawford TD, Lee TJ. Quantum chemical rovibrational data for the interstellar detection of c-C3H- Astrophysical Journal. 796. DOI: 10.1088/0004-637X/796/2/139  1
2013 Fortenberry RC, Crawford TD, Lee TJ. Vibrational frequencies and spectroscopic constants for 1 3A' HNC and 1 3A' HOC+ from high-accuracy quartic force fields. The Journal of Physical Chemistry. A. 117: 11339-45. PMID 24102307 DOI: 10.1021/Jp408750H  1
2013 Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ. Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals. The Journal of Physical Chemistry. A. 117: 6932-9. PMID 23199284 DOI: 10.1021/Jp3102546  1
2013 Fortenberry RC, Huang X, Crawford TD, Lee TJ. The 1 3A' HCN and 1 3A' HCO+ vibrational frequencies and spectroscopic constants from quartic force fields. The Journal of Physical Chemistry. A. 117: 9324-30. PMID 23121098 DOI: 10.1021/Jp309243S  1
2013 Fortenberry RC, Huang X, Crawford TD, Lee TJ. High-accuracy quartic force field calculations for the spectroscopic constants and vibrational frequencies of 11 A′ l-C 3H-: A possible link to lines observed in the horsehead nebula photodissociation region Astrophysical Journal. 772. DOI: 10.1088/0004-637X/772/1/39  1
2013 Fortenberry RC, Crawford TD, Lee TJ. The possible interstellar anion CH2CN-: Spectroscopic constants, vibrational frequencies, and other considerations Astrophysical Journal. 762. DOI: 10.1088/0004-637X/762/2/121  1
2012 Gibbs GV, Wang D, Hin C, Ross NL, Cox DF, Crawford TD, Spackman MA, Angel RJ. Properties of atoms under pressure: bonded interactions of the atoms in three perovskites. The Journal of Chemical Physics. 137: 164313. PMID 23126716 DOI: 10.1063/1.4759075  1
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Fundamental vibrational frequencies and spectroscopic constants of HOCS+, HSCO+, and isotopologues via quartic force fields. The Journal of Physical Chemistry. A. 116: 9582-90. PMID 22950849 DOI: 10.1021/Jp3073206  1
2012 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+. The Journal of Chemical Physics. 136: 234309. PMID 22779595 DOI: 10.1063/1.4729309  1
2012 McAlexander HR, Mach TJ, Crawford TD. Localized optimized orbitals, coupled cluster theory, and chiroptical response properties. Physical Chemistry Chemical Physics : Pccp. 14: 7830-6. PMID 22544083 DOI: 10.1039/c2cp23797k  0.32
2012 McAlexander HR, MacH TJ, Crawford TD. Localized optimized orbitals, coupled cluster theory, and chiroptical response properties Physical Chemistry Chemical Physics. 14: 7830-7836. DOI: 10.1039/c2cp23797k  0.32
2012 Lindh GD, MacH TJ, Crawford TD. The optimized orbital coupled cluster doubles method and optical rotation Chemical Physics. 401: 125-129. DOI: 10.1016/j.chemphys.2011.11.002  0.12
2012 Turney JM, Simmonett AC, Parrish RM, Hohenstein EG, Evangelista FA, Fermann JT, Mintz BJ, Burns LA, Wilke JJ, Abrams ML, Russ NJ, Leininger ML, Janssen CL, Seidl ET, Allen WD, ... ... Crawford TD, et al. Psi4: An open-source ab initio electronic structure program Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 556-565. DOI: 10.1002/Wcms.93  1
2012 Crawford TD. High-Accuracy Quantum Chemistry and Chiroptical Properties Comprehensive Chiroptical Spectroscopy. 1: 675-697. DOI: 10.1002/9781118120187.ch23  1
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. Vibrational frequencies and spectroscopic constants from quartic force fields for cis-HOCO: the radical and the anion. The Journal of Chemical Physics. 135: 214303. PMID 22149788 DOI: 10.1063/1.3663615  1
2011 Fortenberry RC, Huang X, Francisco JS, Crawford TD, Lee TJ. The trans-HOCO radical: quartic force fields, vibrational frequencies, and spectroscopic constants. The Journal of Chemical Physics. 135: 134301. PMID 21992299 DOI: 10.1063/1.3643336  1
2011 Gibbs GV, Crawford TD, Wallace AF, Cox DF, Parrish RM, Hohenstein EG, Sherrill CD. Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters. The Journal of Physical Chemistry. A. 115: 12933-40. PMID 21939256 DOI: 10.1021/Jp204044K  1
2011 Fortenberry RC, Crawford TD. Singlet excited states of silicon-containing anions relevant to interstellar chemistry. The Journal of Physical Chemistry. A. 115: 8119-24. PMID 21657223 DOI: 10.1021/Jp204844J  1
2011 Fortenberry RC, Crawford TD. Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest. The Journal of Chemical Physics. 134: 154304. PMID 21513384 DOI: 10.1063/1.3576053  1
2011 Zuev D, Bravaya KB, Crawford TD, Lindh R, Krylov AI. Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore. The Journal of Chemical Physics. 134: 034310. PMID 21261356 DOI: 10.1063/1.3516211  1
2011 Fortenberry RC, Crawford TD. Theoretical prediction of new dipole-bound singlet states for anions of interstellar interest Journal of Chemical Physics. 134. DOI: 10.1063/1.3576053  1
2011 Fortenberry RC, Crawford TD. Singlet excited states of silicon-containing anions relevant to interstellar chemistry Journal of Physical Chemistry A. 115: 8119-8124. DOI: 10.1021/jp204844j  1
2011 MacH TJ, Crawford TD. Basis set dependence of coupled cluster optical rotation computations Journal of Physical Chemistry A. 115: 10045-10051. DOI: 10.1021/jp204533c  0.12
2011 Fortenberry RC, Crawford TD. Electronically Excited States in Interstellar Chemistry Annual Reports in Computational Chemistry. 7: 195-214. DOI: 10.1016/B978-0-444-53835-2.00009-2  1
2010 Mintz B, Crawford TD. Symmetry breaking in the cyclic C(3)C(2)H radical. Physical Chemistry Chemical Physics : Pccp. 12: 15459-67. PMID 20978676 DOI: 10.1039/C0Cp00864H  1
2010 Mach TJ, King RA, Crawford TD. A coupled cluster benchmark study of the electronic spectrum of the allyl radical. The Journal of Physical Chemistry. A. 114: 8852-7. PMID 20565099 DOI: 10.1021/jp102292x  0.6
2010 Fortenberry RC, King RA, Stanton JF, Crawford TD. A benchmark study of the vertical electronic spectra of the linear chain radicals C(2)H and C(4)H. The Journal of Chemical Physics. 132: 144303. PMID 20405992 DOI: 10.1063/1.3376073  1
2010 Bartlett RJ, Crawford TD, Head-Gordon M, Sherrill CD. Introduction to proceedings of Molecular Quantum Mechanics 2010: From methylene to DNA and beyond Molecular Physics. 108: 2437-2438. DOI: 10.1080/00268976.2010.527709  1
2010 MacH TJ, King RA, Crawford TD. A coupled cluster benchmark study of the electronic spectrum of the allyl radical Journal of Physical Chemistry A. 114: 8852-8857. DOI: 10.1021/jp102292x  1
2009 Crawford TD, Sherrill CD. Editorial: A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III Molecular Physics. 107: 711. DOI: 10.1080/00268970902909382  1
2009 Crawford TD, Allen WD. Optical activity in conformationally flexible molecules: A theoretical study of large-amplitude vibrational averaging in (R)-3-chloro-1-butene Molecular Physics. 107: 1041-1057. DOI: 10.1080/00268970902729277  1
2008 Zuo T, Xu L, Beavers CM, Olmstead MM, Fu W, Crawford TD, Balch AL, Dorn HC. M2@C79N (M = Y, Tb): isolation and characterization of stable endohedral metallofullerenes exhibiting M-M bonding interactions inside aza[80]fullerene cages. Journal of the American Chemical Society. 130: 12992-7. PMID 18774804 DOI: 10.1021/ja802417d  1
2008 Russ NJ, Crawford TD. Local correlation domains for coupled cluster theory: Optical rotation and magnetic-field perturbations Physical Chemistry Chemical Physics. 10: 3345-3352. PMID 18535716 DOI: 10.1039/b804119a  0.84
2008 Harvey MD, Crawford TD, Yee GT. Room-temperature and near-room-temperature molecule-based magnets. Inorganic Chemistry. 47: 5649-55. PMID 18498156 DOI: 10.1021/Ic702359G  1
2008 Bera PP, Yamaguchi Y, Schaefer HF, Crawford TD. Born-Oppenheimer symmetry breaking in the C state of NO2: importance of static and dynamic correlation effects. The Journal of Physical Chemistry. A. 112: 2669-76. PMID 18311948 DOI: 10.1021/jp077561y  0.8
2008 Wiberg KB, Wang YG, Wilson SM, Vaccaro PH, Jorgensen WL, Crawford TD, Abrams ML, Cheeseman JR, Luderer M. Optical rotatory dispersion of 2,3-hexadiene and 2,3-pentadiene. The Journal of Physical Chemistry. A. 112: 2415-22. PMID 18281963 DOI: 10.1021/Jp076572O  1
2008 Bera PP, Yamaguchi Y, Schaefer HF, Crawford TD. Born-oppenheimer symmetry breaking in the C̃ state of NO 2: importance of static and dynamic correlation effects Journal of Physical Chemistry A. 112: 2669-2676. DOI: 10.1021/jp077561y  0.8
2008 Crawford TD, Stephens PJ. Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules Journal of Physical Chemistry A. 112: 1339-1345. DOI: 10.1021/jp0774488  1
2007 Crawford TD, Tam MC, Abrams ML. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra. The Journal of Physical Chemistry. A. 111: 12057-68. PMID 17985851 DOI: 10.1021/Jp075046U  1
2007 Tam MC, Abrams ML, Crawford TD. Chiroptical properties of (R)-3-chloro-1-butene and (A)-2-chlorobutane Journal of Physical Chemistry A. 111: 11232-11241. PMID 17488101 DOI: 10.1021/Jp070843D  1
2007 Crawford TD, Sherrill CD, Valeev EF, Fermann JT, King RA, Leininger ML, Brown ST, Janssen CL, Seidl ET, Kenny JP, Allen WD. PSI3: an open-source Ab Initio electronic structure package. Journal of Computational Chemistry. 28: 1610-6. PMID 17420978 DOI: 10.1002/Jcc.20573  1
2007 Crawford TD, Tam MC, Abrams ML. The problematic case of (S)-methylthiirane: Electronic circular dichroism spectra and optical rotatory dispersion Molecular Physics. 105: 2607-2617. DOI: 10.1080/00268970701598097  1
2007 Crawford TD, Tam MC, Abrams ML. The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra Journal of Physical Chemistry A. 111: 12057-12068. DOI: 10.1021/jp075046u  1
2007 Ringer AL, Sherrill CD, King RA, Crawford TD. Low-lying singlet excited states of isocyanogen International Journal of Quantum Chemistry. 108: 1137-1140. DOI: 10.1002/Qua.21586  1
2006 Crawford TD, Abrams ML, King RA, Lane JR, Schofield DP, Kjaergaard HG. The lowest 2A' excited state of the water-hydroxyl complex. The Journal of Chemical Physics. 125: 204302. PMID 17144695 DOI: 10.1063/1.2388260  1
2006 Tasić U, Alexeev Y, Vayner G, Crawford TD, Windus TL, Hase WL. Ab initio and analytic intermolecular potentials for Ar-CH(3)OH. Physical Chemistry Chemical Physics : Pccp. 8: 4678-84. PMID 17047766 DOI: 10.1039/B609743J  1
2006 Kowalczyk TD, Abrams ML, Crawford TD. Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile. The Journal of Physical Chemistry. A. 110: 7649-54. PMID 16774210 DOI: 10.1021/Jp061241H  1
2006 Feller D, Peterson KA, Crawford TD. Sources of error in electronic structure calculations on small chemical systems. The Journal of Chemical Physics. 124: 054107. PMID 16468851 DOI: 10.1063/1.2137323  0.36
2006 Carlier PR, Deora N, Crawford TD. Protonated 2-methyl-1,2-epoxypropane: A challenging problem for density functional theory Journal of Organic Chemistry. 71: 1592-1597. PMID 16468811 DOI: 10.1021/Jo052303N  1
2006 Tam MC, Crawford TD. Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin. The Journal of Physical Chemistry. A. 110: 2290-8. PMID 16466267 DOI: 10.1021/jp056093u  0.68
2006 Crawford TD, Abrams ML, King RA, Lane JR, Schofield DP, Kjaergaard HG. The lowest A′2 excited state of the water-hydroxyl complex Journal of Chemical Physics. 125. DOI: 10.1063/1.2388260  1
2006 Kowalczyk TD, Abrams ML, Crawford TD. Ab initio optical rotatory dispersion and electronic circular dichroism spectra of (S)-2-chloropropionitrile Journal of Physical Chemistry A. 110: 7649-7654. DOI: 10.1021/jp061241h  1
2006 Tam MC, Crawford TD. Ab initio determination of optical rotatory dispersion in the conformationally flexible molecule (R)-epichlorohydrin Journal of Physical Chemistry A. 110: 2290-2298. DOI: 10.1021/jp056093u  0.68
2006 Crawford TD. Ab initio calculation of molecular chiroptical properties Theoretical Chemistry Accounts. 115: 227-245. DOI: 10.1007/s00214-005-0001-4  1
2005 DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH. The Journal of Chemical Physics. 122: 234316. PMID 16008450 DOI: 10.1063/1.1927078  0.8
2005 Smith CE, Crawford TD, Cremer D. The structures of m-benzyne and tetrafluoro-m-benzyne. The Journal of Chemical Physics. 122: 174309. PMID 15910034 DOI: 10.1063/1.1888570  0.32
2005 Smith CE, King RA, Crawford TD. Coupled cluster methods including triple excitations for excited states of radicals. The Journal of Chemical Physics. 122: 54110. PMID 15740313 DOI: 10.1063/1.1835953  0.6
2005 Crawford TD, Owens LS, Tam MC, Schreiner PR, Koch H. Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane. Journal of the American Chemical Society. 127: 1368-9. PMID 15686357 DOI: 10.1021/Ja042787P  0.68
2005 Deyonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH Journal of Chemical Physics. 122. DOI: 10.1063/1.1927078  0.8
2005 Smith CE, King RA, Crawford TD. Coupled cluster methods including triple excitations for excited states of radicals Journal of Chemical Physics. 122. DOI: 10.1063/1.1835953  0.6
2005 Crawford TD, Owens LS, Tam MC, Schreiner PR, Koch H. Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane Journal of the American Chemical Society. 127: 1368-1369. DOI: 10.1021/ja042787p  0.68
2004 Wang G, Slebodnick C, Butcher RJ, Tam MC, Crawford TD, Yee GT. A family of decamethylmetallocene charge-transfer salt magnets using methyl tricyanoethylenecarboxylate (MTCE) as the electron acceptor. Journal of the American Chemical Society. 126: 16890-5. PMID 15612728 DOI: 10.1021/Ja0457213  0.68
2004 Tam MC, Russ NJ, Crawford TD. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane. The Journal of Chemical Physics. 121: 3550-7. PMID 15303920 DOI: 10.1063/1.1772352  0.84
2004 Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods. The Journal of Chemical Physics. 120: 7298-306. PMID 15267639 DOI: 10.1063/1.1687336  0.84
2004 Russ NJ, Crawford TD. Potential energy surface discontinuities in local correlation methods. The Journal of Chemical Physics. 121: 691-6. PMID 15260595 DOI: 10.1063/1.1759322  0.84
2004 Tam MC, Russ NJ, Crawford TD. Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane Journal of Chemical Physics. 121: 3550-3557. DOI: 10.1063/1.1772352  0.84
2004 Russ NJ, Crawford TD. Potential energy surface discontinuities in local correlation methods Journal of Chemical Physics. 121: 691-696. DOI: 10.1063/1.1759322  0.84
2004 Russ NJ, Crawford TD, Tschumper GS. Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods Journal of Chemical Physics. 120: 7298-7306. DOI: 10.1063/1.1687336  1
2004 Wang G, Slebodnick C, Butcher RJ, Tam MC, Crawford TD, Yee GT. A family of decamethylmetallocene charge-transfer salt magnets using methyl tricyanoethylenecarboxylate (MTCE) as the electron acceptor Journal of the American Chemical Society. 126: 16890-16895. DOI: 10.1021/ja0457213  0.68
2004 Russ NJ, Crawford TD. Local correlation in coupled cluster calculations of molecular response properties Chemical Physics Letters. 400: 104-111. DOI: 10.1016/j.cplett.2004.10.083  0.84
2002 Kim SJ, Kim YJ, Shin CH, Mhin BJ, Crawford TD. Potential curves and spectroscopic properties for the ground state of ClO and for the ground and various excited states of ClO- Journal of Chemical Physics. 117: 9703-9709. DOI: 10.1063/1.1516803  1
2002 Abrams ML, Valeev EF, Sherrill CD, Crawford TD. The equilibrium geometry, harmonic vibrational frequencies, and estimated ab initio limit for the barrier to planarity of the ethylene radical cation Journal of Physical Chemistry A. 106: 2671-2675. DOI: 10.1021/Jp0134143  1
2002 Gibbs GV, Cox DF, Crawford TD, Boisen MB, Lim M. A mapping of the electron localization function for the silica polymorphs: Evidence for domains of electron pairs and sites of potential electrophilic attack Physics and Chemistry of Minerals. 29: 307-318. DOI: 10.1007/S00269-001-0237-Z  1
2001 Crawford TD, Kraka E, Stanton JF, Cremer D. Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry Journal of Chemical Physics. 114: 10638-10650. DOI: 10.1063/1.1373433  1
2000 Crawford TD, Stanton JF. Some surprising failures of Brueckner coupled cluster theory Journal of Chemical Physics. 112: 7873-7879. DOI: 10.1063/1.481424  1
2000 Decker BK, Adams NG, Babcock LM, Crawford TD, Schaefer HF. Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O]+ System. The Proton Affinity of HSO Journal of Physical Chemistry A. 104: 4636-4647.  1
2000 Leininger ML, Nielsen IMB, Crawford TD, Janssen CL. A new diagnostic for open-shell coupled-cluster theory Chemical Physics Letters. 328: 431-436.  0.64
1999 King RA, Crawford TD, Stanton JF, Schaefer HF. Conformations of [10]annulene: More bad news for density functional theory and second-order perturbation theory Journal of the American Chemical Society. 121: 10788-10793. DOI: 10.1021/Ja991429X  0.88
1999 Crawford TD, Stanton JF, Saeh JC, Schaefer HF. Structure and energetics of isomers of the interstellar molecule C5H Journal of the American Chemical Society. 121: 1902-1911. DOI: 10.1021/Ja982532+  1
1999 McCarthy MC, Apponi AJ, Gordon VD, Gottlieb CA, Thaddeus P, Crawford TD, Stanton JF. Rotational spectrum and theoretical structure of the carbene HC4N Journal of Chemical Physics. 111: 6750-6754.  1
1998 Wesolowski SS, Johnson EM, Leininger ML, Crawford TD, Schaefer HF. Definitive ab initio structure for the X̃2A′H2PO radical and resolution of the P-O stretching mode assignment Journal of Chemical Physics. 109: 2694-2699. DOI: 10.1063/1.476869  0.8
1997 Crawford TD, Stanton JF, Allen WD, Schaefer HF. Hartree-Fock orbital instability envelopes in highly correlated single-reference wave functions Journal of Chemical Physics. 107: 10626-10632. DOI: 10.1063/1.474178  1
1994 Fermann JT, Sherrill CD, Crawford TD, Schaefer HF. Benchmark studies of electron correlation in six-electron systems The Journal of Chemical Physics. 100: 8132-8139. DOI: 10.1063/1.466807  1
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