| Year |
Citation |
Score |
| 2023 |
Lahm ME, Bartlett MA, Liang T, Pu L, Allen WD, Schaefer HF. The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation. The Journal of Chemical Physics. 159. PMID 37428067 DOI: 10.1063/5.0156705 |
0.345 |
|
| 2022 |
Vermeeren P, Dalla Tiezza M, Wolf ME, Lahm ME, Allen WD, Schaefer HF, Hamlin TA, Bickelhaupt FM. Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance. Physical Chemistry Chemical Physics : Pccp. 24: 18028-18042. PMID 35861164 DOI: 10.1039/d2cp02234f |
0.317 |
|
| 2020 |
Quanz H, Bernhardt B, Erb FR, Bartlett MA, Allen WD, Schreiner PR. Identification and Reactivity of -,--Dihydroxycarbene, a New [CHO] Intermediate. Journal of the American Chemical Society. PMID 33166464 DOI: 10.1021/jacs.0c09317 |
0.309 |
|
| 2020 |
Wu CH, Magers DB, Harding LB, Klippenstein SJ, Allen WD. Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 32073856 DOI: 10.1021/Acs.Jctc.9B00966 |
0.791 |
|
| 2019 |
Bartlett MA, Kazez AH, Schaefer HF, Allen WD. Riddles of the structure and vibrational dynamics of HO resolved near the ab initio limit. The Journal of Chemical Physics. 151: 094304. PMID 31492062 DOI: 10.1063/1.5110291 |
0.447 |
|
| 2018 |
Rösel S, Becker J, Allen WD, Schreiner PR. Probing the Delicate Balance Between Pauli Repulsion and London Dispersion with Triphenylmethyl Derivatives. Journal of the American Chemical Society. PMID 30288979 DOI: 10.1021/Jacs.8B09145 |
0.37 |
|
| 2018 |
Galabov B, Koleva G, Schaefer HF, Allen WD. Nucleophilic Influences and Origin of the SN2 Allylic Effect. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29806167 DOI: 10.1002/Chem.201801187 |
0.353 |
|
| 2018 |
Linden MM, Wagner JP, Bernhardt B, Bartlett MA, Allen WD, Schreiner PR. Intricate Conformational Tunneling in Carbonic Acid Monomethyl Ester. The Journal of Physical Chemistry Letters. PMID 29544243 DOI: 10.1021/Acs.Jpclett.8B00295 |
0.345 |
|
| 2018 |
Morgan WJ, Matthews DA, Ringholm M, Agarwal J, Gong JZ, Ruud K, Allen WD, Stanton JF, Schaefer HF. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde. Journal of Chemical Theory and Computation. PMID 29474074 DOI: 10.1021/Acs.Jctc.7B01138 |
0.436 |
|
| 2018 |
Bartlett MA, Liang T, Pu L, Schaefer HF, Allen WD. The multichannel n-propyl + O2 reaction surface: Definitive theory on a model hydrocarbon oxidation mechanism The Journal of Chemical Physics. 148: 094303. DOI: 10.1063/1.5017305 |
0.45 |
|
| 2017 |
Bilbrey JA, Bootsma AN, Bartlett M, Locklin J, Wheeler SE, Allen WD. Ring-Walking of Zerovalent Nickel on Aryl Halides. Journal of Chemical Theory and Computation. PMID 28277658 DOI: 10.1021/Acs.Jctc.6B01143 |
0.584 |
|
| 2017 |
Wagner JP, Bartlett MA, Allen WD, Duncan MA. Tunneling Isomerizations on the Potential Energy Surfaces of Formaldehyde and Methanol Radical Cations Acs Earth and Space Chemistry. 1: 361-367. DOI: 10.1021/Acsearthspacechem.7B00068 |
0.377 |
|
| 2016 |
He K, Allen WD. Conformers of Gaseous Serine. Journal of Chemical Theory and Computation. PMID 27294314 DOI: 10.1021/Acs.Jctc.6B00314 |
0.45 |
|
| 2016 |
Wagner JP, Reisenauer HP, Hirvonen V, Wu CH, Tyberg JL, Allen WD, Schreiner PR. Tunnelling in carbonic acid. Chemical Communications (Cambridge, England). PMID 27248671 DOI: 10.1039/C6Cc01756H |
0.316 |
|
| 2016 |
Chang CH, Agarwal J, Allen WD, Nesbitt DJ. Sub-Doppler infrared spectroscopy and formation dynamics of triacetylene in a slit supersonic expansion. The Journal of Chemical Physics. 144: 074301. PMID 26896980 DOI: 10.1063/1.4940905 |
0.384 |
|
| 2016 |
Qiu Y, Wu CH, Schaefer Iii HF, Allen WD, Agarwal J. σ Bond activation through tunneling: formation of the boron hydride cations BHn(+) (n = 2, 4, 6). Physical Chemistry Chemical Physics : Pccp. PMID 26777874 DOI: 10.1039/C5Cp05505A |
0.41 |
|
| 2015 |
Schreiner PR, Wagner JP, Reisenauer HP, Gerbig D, Ley D, Sarka J, Császár AG, Vaughn A, Allen WD. Domino Tunneling. Journal of the American Chemical Society. 137: 7828-34. PMID 26027801 DOI: 10.1021/jacs.5b03322 |
0.717 |
|
| 2015 |
Bohn RK, Allen WD. Bond angles around a tetravalent atom. The Journal of Physical Chemistry. A. 119: 1534-8. PMID 25291015 DOI: 10.1021/Jp5073999 |
0.306 |
|
| 2015 |
Li C, Agarwal J, Wu CH, Allen WD, Schaefer HF. Intricate internal rotation surface and fundamental infrared transitions of the n-propyl radical. The Journal of Physical Chemistry. B. 119: 728-35. PMID 25007004 DOI: 10.1021/Jp504764T |
0.692 |
|
| 2014 |
DeYonker NJ, Halfen DT, Allen WD, Ziurys LM. The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species. The Journal of Chemical Physics. 141: 204302. PMID 25429937 DOI: 10.1063/1.4901239 |
0.701 |
|
| 2014 |
Sontag SK, Bilbrey JA, Huddleston NE, Sheppard GR, Allen WD, Locklin J. π-Complexation in nickel-catalyzed cross-coupling reactions. The Journal of Organic Chemistry. 79: 1836-41. PMID 24490934 DOI: 10.1021/Jo402259Z |
0.317 |
|
| 2014 |
Wu CH, Galabov B, Wu JI, Ilieva S, Schleyer Pv, Allen WD. Do π-conjugative effects facilitate SN2 reactions? Journal of the American Chemical Society. 136: 3118-26. PMID 24450965 DOI: 10.1021/Ja4111946 |
0.353 |
|
| 2014 |
Fan Q, Feng H, Sun W, Xie Y, Wu CH, Allen WD, Schaefer HF. The Li⋯HF van der Waals minimum and the barrier to the deep HF-Li potential well Molecular Physics. 112: 770-773. DOI: 10.1080/00268976.2013.859312 |
0.39 |
|
| 2013 |
Sokolov AY, Magers DB, Wu JI, Allen WD, Schleyer PV, Schaefer HF. Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges. Journal of Chemical Theory and Computation. 9: 4436-43. PMID 26589161 DOI: 10.1021/Ct400642Y |
0.791 |
|
| 2013 |
Barua SR, Allen WD, Kraka E, Jerabek P, Sure R, Frenking G. Nearly degenerate isomers of C(BH)2: cumulene, carbene, or carbone? Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15941-54. PMID 24123325 DOI: 10.1002/Chem.201302181 |
0.579 |
|
| 2013 |
Bilbrey JA, Kazez AH, Locklin J, Allen WD. Exact ligand cone angles. Journal of Computational Chemistry. 34: 1189-97. PMID 23408559 DOI: 10.1002/Jcc.23217 |
0.305 |
|
| 2013 |
Liang T, Magers DB, Raston PL, Allen WD, Douberly GE. Dipole moment of the hooo radical: Resolution of a structural enigma Journal of Physical Chemistry Letters. 4: 3584-3589. DOI: 10.1021/Jz401927B |
0.79 |
|
| 2013 |
Sokolov AY, Magers DB, Wu JI, Allen WD, Schleyer PVR, Schaefer HF. Free cyclooctatetraene dianion: Planarity, aromaticity, and theoretical challenges Journal of Chemical Theory and Computation. 9: 4436-4443. DOI: 10.1021/ct400642y |
0.757 |
|
| 2013 |
Galabov B, Ilieva S, Koleva G, Allen WD, Schaefer HF, von R. Schleyer P. Structure-reactivity relationships for aromatic molecules: Electrostatic potentials at nuclei and electrophile affinity indices Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 37-55. DOI: 10.1002/Wcms.1112 |
0.338 |
|
| 2013 |
Barua SR, Allen WD, Kraka E, Jerabek P, Sure R, Frenking G. Nearly degenerate isomers of C(BH)2: Cumulene, carbene, or carbone? Chemistry - a European Journal. 19: 15941-15954. DOI: 10.1002/chem.201302181 |
0.314 |
|
| 2012 |
DeYonker NJ, Allen WD. Taming the low-lying electronic states of FeH. The Journal of Chemical Physics. 137: 234303. PMID 23267482 DOI: 10.1063/1.4767771 |
0.698 |
|
| 2012 |
Deyonker NJ, Allen WD. Taming the low-lying electronic states of FeH Journal of Chemical Physics. 137. DOI: 10.1063/1.4767771 |
0.586 |
|
| 2012 |
Bilbrey JA, Sontag SK, Huddleston NE, Allen WD, Locklin J. On the role of disproportionation energy in Kumada catalyst-transfer polycondensation Acs Macro Letters. 1: 995-1000. DOI: 10.1021/Mz3002929 |
0.338 |
|
| 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, 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 |
0.769 |
|
| 2011 |
Schreiner PR, Reisenauer HP, Ley D, Gerbig D, Wu CH, Allen WD. Methylhydroxycarbene: tunneling control of a chemical reaction. Science (New York, N.Y.). 332: 1300-3. PMID 21659600 DOI: 10.1126/Science.1203761 |
0.368 |
|
| 2010 |
Jaeger HM, Schaefer HF, Demaison J, Császár AG, Allen WD. Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures. Journal of Chemical Theory and Computation. 6: 3066-78. PMID 26616770 DOI: 10.1021/Ct1000236 |
0.654 |
|
| 2010 |
Mátyus E, Fábri C, Szidarovszky T, Czakó G, Allen WD, Császár AG. Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules. The Journal of Chemical Physics. 133: 034113. PMID 20649314 DOI: 10.1063/1.3451075 |
0.399 |
|
| 2010 |
Gerbig D, Reisenauer HP, Wu CH, Ley D, Allen WD, Schreiner PR. Phenylhydroxycarbene. Journal of the American Chemical Society. 132: 7273-5. PMID 20462194 DOI: 10.1021/ja9107885 |
0.315 |
|
| 2010 |
Feng H, Allen WD. The problematic C2H4+F2 reaction barrier. The Journal of Chemical Physics. 132: 094304. PMID 20210395 DOI: 10.1063/1.3316088 |
0.437 |
|
| 2010 |
Miller JA, Klippenstein SJ, Georgievskii Y, Harding LB, Allen WD, Simmonett AC. Reactions between resonance-stabilized radicals: propargyl + allyl. The Journal of Physical Chemistry. A. 114: 4881-90. PMID 20121283 DOI: 10.1021/Jp910604B |
0.402 |
|
| 2010 |
King RA, Siddiqi A, Allen WD, Schaefer HF. Chemistry as a function of the fine-structure constant and the electron-proton mass ratio Physical Review a - Atomic, Molecular, and Optical Physics. 81. DOI: 10.1103/Physreva.81.042523 |
0.389 |
|
| 2010 |
Jaeger HM, Schaefer HF, Demaison J, Császár AG, Allen WD. Lowest-lying conformers of alanine: Pushing theory to ascertain precise energetics and semiexperimental R e Structures Journal of Chemical Theory and Computation. 6: 3066-3078. DOI: 10.1021/ct1000236 |
0.508 |
|
| 2009 |
Wilke JJ, Lind MC, Schaefer HF, Császár AG, Allen WD. Conformers of Gaseous Cysteine. Journal of Chemical Theory and Computation. 5: 1511-23. PMID 26609845 DOI: 10.1021/Ct900005C |
0.438 |
|
| 2009 |
Schreiner PR, Reisenauer HP, Mátyus E, Császár AG, Siddiqi A, Simmonett AC, Allen WD. Infrared signatures of the NCCO radical. Physical Chemistry Chemical Physics : Pccp. 11: 10385-90. PMID 19890523 DOI: 10.1039/B912803D |
0.411 |
|
| 2009 |
Simmonett AC, Stibrich NJ, Papas BN, Schaefer HF, Allen WD. Barrier to linearity and anharmonic force field of the ketenyl radical. The Journal of Physical Chemistry. A. 113: 11643-50. PMID 19757838 DOI: 10.1021/Jp9024365 |
0.478 |
|
| 2009 |
Prochnow E, Evangelista FA, Schaefer HF, Allen WD, Gauss J. Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. The Journal of Chemical Physics. 131: 064109. PMID 19691380 DOI: 10.1063/1.3204017 |
0.629 |
|
| 2009 |
Evangelista FA, Simmonett AC, Schaefer HF, Mukherjee D, Allen WD. A companion perturbation theory for state-specific multireference coupled cluster methods. Physical Chemistry Chemical Physics : Pccp. 11: 4728-41. PMID 19492126 DOI: 10.1039/B822910D |
0.632 |
|
| 2009 |
Simmonett AC, Schaefer HF, Allen WD. Enthalpy of formation and anharmonic force field of diacetylene. The Journal of Chemical Physics. 130: 044301. PMID 19191379 DOI: 10.1063/1.3054917 |
0.487 |
|
| 2009 |
Wheeler SE, Houk KN, Schleyer Pv, Allen WD. A hierarchy of homodesmotic reactions for thermochemistry. Journal of the American Chemical Society. 131: 2547-60. PMID 19182999 DOI: 10.1021/Ja805843N |
0.608 |
|
| 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 |
0.611 |
|
| 2009 |
Evangelista FA, Simmonett AC, Schaefer HF, Mukherjee D, Allen WD. A companion perturbation theory for state-specific multireference coupled cluster methods Physical Chemistry Chemical Physics. 11: 4728-4741. DOI: 10.1039/b822910d |
0.549 |
|
| 2008 |
Czakó G, Mátyus E, Simmonett AC, Császár AG, Schaefer HF, Allen WD. Anchoring the Absolute Proton Affinity Scale. Journal of Chemical Theory and Computation. 4: 1220-9. PMID 26631698 DOI: 10.1021/Ct800082R |
0.477 |
|
| 2008 |
Galabov B, Nikolova V, Wilke JJ, Schaefer HF, Allen WD. Origin of the SN2 benzylic effect. Journal of the American Chemical Society. 130: 9887-96. PMID 18597451 DOI: 10.1021/Ja802246Y |
0.454 |
|
| 2008 |
Schreiner PR, Reisenauer HP, Pickard FC, Simmonett AC, Allen WD, Mátyus E, Császár AG. Capture of hydroxymethylene and its fast disappearance through tunnelling. Nature. 453: 906-9. PMID 18548067 DOI: 10.1038/Nature07010 |
0.405 |
|
| 2008 |
Evangelista FA, Simmonett AC, Allen WD, Schaefer HF, Gauss J. Triple excitations in state-specific multireference coupled cluster theory: application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems. The Journal of Chemical Physics. 128: 124104. PMID 18376905 DOI: 10.1063/1.2834927 |
0.607 |
|
| 2008 |
Wilke JJ, Allen WD, Schaefer HF. Establishment of the C(2)H(5)+O(2) reaction mechanism: a combustion archetype. The Journal of Chemical Physics. 128: 074308. PMID 18298150 DOI: 10.1063/1.2827133 |
0.43 |
|
| 2008 |
Wheeler SE, Allen WD, Schaefer HF. On the convergence of Z-averaged perturbation theory. The Journal of Chemical Physics. 128: 074107. PMID 18298140 DOI: 10.1063/1.2828523 |
0.653 |
|
| 2007 |
Belau L, Wheeler SE, Ticknor BW, Ahmed M, Leone SR, Allen WD, Schaefer HF, Duncan MA. Ionization thresholds of small carbon clusters: tunable VUV experiments and theory. Journal of the American Chemical Society. 129: 10229-43. PMID 17655303 DOI: 10.1021/Ja072526Q |
0.622 |
|
| 2007 |
Evangelista FA, Allen WD, Schaefer HF. Coupling term derivation and general implementation of state-specific multireference coupled cluster theories. The Journal of Chemical Physics. 127: 024102. PMID 17640114 DOI: 10.1063/1.2743014 |
0.659 |
|
| 2007 |
Simmonett AC, Evangelista FA, Allen WD, Schaefer HF. In search of definitive signatures of the elusive NCCO radical. The Journal of Chemical Physics. 127: 014306. PMID 17627345 DOI: 10.1063/1.2747241 |
0.646 |
|
| 2007 |
Kasalova V, Allen WD, Schaefer HF, Pillai ED, Duncan MA. Model systems for probing metal cation hydration: the V+(H2O) and ArV+(H2O) complexes. The Journal of Physical Chemistry. A. 111: 7599-610. PMID 17511435 DOI: 10.1021/Jp071206Q |
0.42 |
|
| 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 |
0.793 |
|
| 2007 |
Wheeler SE, Robertson KA, Allen WD, Schaefer HF, Bomble YJ, Stanton JF. Thermochemistry of key soot formation intermediates: C3H3 isomers. The Journal of Physical Chemistry. A. 111: 3819-30. PMID 17402717 DOI: 10.1021/Jp0684630 |
0.628 |
|
| 2007 |
Kasalová V, Allen WD, Schaefer HF, Czinki E, Császár AG. Molecular structures of the two most stable conformers of free glycine. Journal of Computational Chemistry. 28: 1373-83. PMID 17342702 DOI: 10.1002/Jcc.20680 |
0.447 |
|
| 2007 |
Zhang X, Maccarone AT, Nimlos MR, Kato S, Bierbaum VM, Ellison GB, Ruscic B, Simmonett AC, Allen WD, Schaefer HF. Unimolecular thermal fragmentation of ortho-benzyne. The Journal of Chemical Physics. 126: 044312. PMID 17286475 DOI: 10.1063/1.2409927 |
0.373 |
|
| 2007 |
Czinki E, Császár AG, Magyarfalvi G, Schreiner PR, Allen WD. Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters. Journal of the American Chemical Society. 129: 1568-77. PMID 17284001 DOI: 10.1021/Ja065461K |
0.322 |
|
| 2006 |
Evangelista FA, Allen WD, Schaefer HF. High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems. The Journal of Chemical Physics. 125: 154113. PMID 17059245 DOI: 10.1063/1.2357923 |
0.641 |
|
| 2006 |
Moran D, Simmonett AC, Leach FE, Allen WD, Schleyer PV, Schaefer HF. Popular theoretical methods predict benzene and arenes to be nonplanar. Journal of the American Chemical Society. 128: 9342-3. PMID 16848464 DOI: 10.1021/Ja0630285 |
0.415 |
|
| 2006 |
Allen WD, Bodi A, Szalay V, Császár AG. Adiabatic approximations to internal rotation. The Journal of Chemical Physics. 124: 224310. PMID 16784277 DOI: 10.1063/1.2207614 |
0.359 |
|
| 2005 |
Gonzales JM, Allen WD, Schaefer HF. Model identity SN2 reactions CH3X + X- (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus theory analyzed. The Journal of Physical Chemistry. A. 109: 10613-28. PMID 16834318 DOI: 10.1021/Jp054734F |
0.393 |
|
| 2005 |
Schreiner PR, Reisenauer HP, Sattelmeyer KW, Allen WD. H-C-SiH3: direct generation and spectroscopic identification of ethylidene's cousin. Journal of the American Chemical Society. 127: 12156-7. PMID 16131157 DOI: 10.1021/Ja052043R |
0.427 |
|
| 2005 |
Sergeev AV, Goodson DZ, Wheeler SE, Allen WD. On the nature of the Møller-Plesset critical point. The Journal of Chemical Physics. 123: 64105. PMID 16122298 DOI: 10.1063/1.1991854 |
0.648 |
|
| 2005 |
Schuurman MS, Allen WD, Schaefer HF. The ab initio limit quartic force field of BH3. Journal of Computational Chemistry. 26: 1106-12. PMID 15934063 DOI: 10.1002/Jcc.20238 |
0.715 |
|
| 2005 |
Schuurman MS, Allen WD, Schleyer Pv, Schaefer HF. The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. The Journal of Chemical Physics. 122: 104302. PMID 15836311 DOI: 10.1063/1.1853377 |
0.742 |
|
| 2004 |
Wheeler SE, Allen WD, Schaefer HF. Thermochemistry of disputed soot formation intermediates C4H3 and C4H5. The Journal of Chemical Physics. 121: 8800-13. PMID 15527344 DOI: 10.1063/1.1787496 |
0.648 |
|
| 2004 |
Allen WD, Czinki E, Császár AG. Molecular structure of proline. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 4512-7. PMID 15378629 DOI: 10.1002/Chem.200400112 |
0.44 |
|
| 2004 |
Schuurman MS, Muir SR, Allen WD, Schaefer HF. Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers. The Journal of Chemical Physics. 120: 11586-99. PMID 15268193 DOI: 10.1063/1.1707013 |
0.726 |
|
| 2004 |
DeYonker NJ, Yamaguchi Y, Allen WD, Pak C, Schaefer HF, Peterson KA. Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition. The Journal of Chemical Physics. 120: 4726-41. PMID 15267333 DOI: 10.1063/1.1636719 |
0.689 |
|
| 2004 |
Schreiner PR, Reisenauer HP, Allen WD, Sattelmeyer KW. Triplet H-C-SiHCl(2): combined matrix-IR and CCSD(T) identification, and the role of the open-shell singlet state. Organic Letters. 6: 1163-6. PMID 15040748 DOI: 10.1021/Ol049842J |
0.307 |
|
| 2004 |
DeKock RL, McGuire MJ, Piecuch P, Allen WD, Schaefer HF, Kowalski K, Kucharski SA, Musia? M, Bonner AR, Spronk SA, Lawson DB, Laursen SL. The Electronic Structure and Vibrational Spectrum of trans-HNOO Journal of Physical Chemistry A. 108: 2893-2903. DOI: 10.1021/Jp036809Q |
0.442 |
|
| 2003 |
Valeev EF, Allen WD, Hernandez R, Sherrill CD, Schaefer HF. On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies Journal of Chemical Physics. 118: 8594-8610. DOI: 10.1063/1.1566744 |
0.722 |
|
| 2003 |
Kenny JP, Allen WD, Schaefer HF. Complete basis set limit studies of conventional and R12 correlation methods: The silicon dicarbide (SiC2) barrier to linearity Journal of Chemical Physics. 118: 7353-7365. DOI: 10.1063/1.1558533 |
0.356 |
|
| 2002 |
Petraco NDK, Allen WD, Schaefer HF. Fragmentation path for hydrogen atom dissociation from methoxy radical Journal of Chemical Physics. 116: 10229-10237. DOI: 10.1063/1.1477180 |
0.448 |
|
| 2002 |
Hahndorf I, Lee YT, Kaiser RI, Vereecken L, Peeters J, Bettinger HF, Schreiner PR, Schleyer PVR, Allen WD, Schaefer HF. A combined crossed-beam, ab initio, and Rice-Ramsperger-Kassel-Marcus investigation of the reaction of carbon atoms C(3Pj) with benzene, C6H6(X1A1g) and d6-benzene, C6D6(X1A1g) Journal of Chemical Physics. 116: 3248-3262. DOI: 10.1063/1.1418744 |
0.36 |
|
| 2001 |
Valeev EF, Allen WD, Schaefer HF, Császár AG. Second-order Moller-Plesset limit for the barrier to linearity of water Journal of Chemical Physics. 114: 2875-2878. DOI: 10.1063/1.1346576 |
0.659 |
|
| 2001 |
Gonzales JM, Cox RS, Brown ST, Allen WD, Schaefer HF. Assessment of density functional theory for model SN2 reactions: CH3X + F- (X = F, Cl, CN, OH, SH, NH2, PH2) Journal of Physical Chemistry A. 105: 11327-11346. DOI: 10.1021/Jp012892A |
0.388 |
|
| 2001 |
Valeev EF, Allen WD, Schaefer HF, Császár AG, East ALL. Interlocking triplet electronic states of isocyanic acid: Sources of nonadiabatic photofragmentation dynamics Journal of Physical Chemistry A. 105: 2716-2730. DOI: 10.1021/Jp0039114 |
0.673 |
|
| 2001 |
Leininger ML, Sherrill CD, Allen WD, Schaefer HF. Systematic study of selected diagonalization methods for configuration interaction matrices Journal of Computational Chemistry. 22: 1574-1589. DOI: 10.1002/Jcc.1111 |
0.482 |
|
| 2000 |
Leininger ML, Allen WD, Schaefer HF, Sherrill CD. Is Moller - Plesset perturbation theory a convergent ab initio method? Journal of Chemical Physics. 112: 9213-9222. DOI: 10.1063/1.481764 |
0.599 |
|
| 2000 |
King RA, Allen WD, Schaefer HF. On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde Journal of Chemical Physics. 112: 5585-5592. DOI: 10.1063/1.481598 |
0.5 |
|
| 2000 |
Aarset K, Császár AG, Sibert EL, Allen WD, Schaefer HF, Klopper W, Noga J. Anharmonic force field, vibrational energies, and barrier to inversion of SiH- 3 Journal of Chemical Physics. 112: 4053-4063. DOI: 10.1063/1.481596 |
0.459 |
|
| 2000 |
East ALL, Allen WD. Comment on "high-level ab initio and density functional study of the CH + NO reaction product branching" Journal of Physical Chemistry A. 104: 1362. DOI: 10.1021/Jp991701P |
0.304 |
|
| 2000 |
Rienstra-Kiracofe JC, Allen WD, Schaefer HF. C2H5+O2 reaction mechanism: High-level ab initio characterizations Journal of Physical Chemistry A. 104: 9823-9840. DOI: 10.1021/jp001041k |
0.719 |
|
| 1999 |
Tarczay G, Császár AG, Klopper W, Szalay V, Allen WD, Schaefer HF. The barrier to linearity of water Journal of Chemical Physics. 110: 11971-11981. DOI: 10.1063/1.479135 |
0.441 |
|
| 1998 |
Császár AG, Allen WD, Schaefer HF. In pursuit of the ab initio limit for conformational energy prototypes Journal of Chemical Physics. 108: 9751-9764. DOI: 10.1063/1.476449 |
0.476 |
|
| 1998 |
Leininger ML, Sherrill CD, Allen WD, Schaefer HF. Benchmark configuration interaction spectroscopic constants for X 1Σq + C2 and X 1Σ+ CN+ Journal of Chemical Physics. 108: 6717-6721. DOI: 10.1063/1.476087 |
0.549 |
|
| 1998 |
King RA, Allen WD, Ma B, Schaefer HF. Fragmentation surface of triplet ketene Faraday Discussions. 110: 23-50. DOI: 10.1039/A801187G |
0.476 |
|
| 1997 |
Nielsen IMB, Allen WD, Császár AG, Schaefer HF. Toward resolution of the silicon dicarbide (SiC2) saga: Ab initio excursions in the web of polytopism Journal of Chemical Physics. 107: 1195-1211. DOI: 10.1063/1.474612 |
0.397 |
|
| 1997 |
Ignatyev IS, Xie Y, Allen WD, Schaefer HF. Mechanism of the C2H5+O2 reaction Journal of Chemical Physics. 107: 141-155. DOI: 10.1063/1.474610 |
0.393 |
|
| 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 |
0.613 |
|
| 1997 |
Allinger NL, Fermann JT, Allen WD, Schaefer HF. The torsional conformations of butane: Definitive energetics from ab initio methods Journal of Chemical Physics. 106: 5143-5150. DOI: 10.1063/1.473993 |
0.383 |
|
| 1996 |
Klippenstein SJ, East ALL, Allen WD. A high level ab initio map and direct statistical treatment of the fragmentation of singlet ketene Journal of Chemical Physics. 105: 118-140. DOI: 10.1063/1.471858 |
0.471 |
|
| 1996 |
Xie Y, Allen WD, Yamaguchi Y, Schaefer HF. Is the oxywater radical cation more stable than neutral oxywater? Journal of Chemical Physics. 104: 7615-7623. DOI: 10.1063/1.471470 |
0.447 |
|
| 1996 |
Császár AG, Allen WD. The effect of 1s correlation on De, re, and ωe of first‐row diatomics The Journal of Chemical Physics. 104: 2746-2748. DOI: 10.1063/1.471008 |
0.339 |
|
| 1996 |
Sherrill CD, Brandow CG, Allen WD, Schaefer HF. Cyclopropyne and silacyclopropyne: A world of difference Journal of the American Chemical Society. 118: 7158-7163. DOI: 10.1021/Ja960762N |
0.629 |
|
| 1995 |
East ALL, Allen WD, Klippenstein SJ. The anharmonic force field and equilibrium molecular structure of ketene The Journal of Chemical Physics. 102: 8506-8532. DOI: 10.1063/1.468842 |
0.383 |
|
| 1994 |
Klippenstein SJ, East ALL, Allen WD. A first principles theoretical determination of the rate constant for the dissociation of singlet ketene The Journal of Chemical Physics. 101: 9198-9201. DOI: 10.1063/1.468048 |
0.376 |
|
| 1994 |
Wladkowski BD, East ALL, Mihalick JE, Allen WD, Brauman JI. The proton‐transfer surface of CH3OHF− The Journal of Chemical Physics. 100: 2058-2088. DOI: 10.1063/1.466506 |
0.438 |
|
| 1993 |
Klepeis NE, East ALL, Császár AG, Allen WD, Lee TJ, Schwenke DW. The (FHCl)- molecular anion - Structural aspects, global surface, and vibrational eigenspectrum Journal of Chemical Physics. 99: 3865-3897. DOI: 10.1063/1.466133 |
0.56 |
|
| 1993 |
East ALL, Allen WD. The heat of formation of NCO The Journal of Chemical Physics. 99: 4638-4650. DOI: 10.1063/1.466062 |
0.403 |
|
| 1993 |
East ALL, Johnson CS, Allen WD. Characterization of the X̃ 1A′ state of isocyanic acid The Journal of Chemical Physics. 98: 1299-1328. DOI: 10.1063/1.464298 |
0.471 |
|
| 1993 |
Allen WD, Császár AG. On the ab initio determination of higher-order force constants at nonstationary reference geometries Journal of Chemical Physics. 98: 2983-3015. DOI: 10.1063/1.464127 |
0.425 |
|
| 1993 |
Klepeis NE, East ALL, Császár AG, Allen WD, Lee TJ, Schwenke DW. The [FHCl]- molecular anion: Structural aspects, global surface, and vibrational eigenspectrum The Journal of Chemical Physics. 99: 3865-3897. |
0.407 |
|
| 1992 |
Allen WD, Csaszar AG, Horner DA. The puckering inversion barrier and vibrational spectrum of cyclopentene. A scaled quantum mechanical force field algorithm Journal of the American Chemical Society. 114: 6834-6849. DOI: 10.1021/Ja00043A032 |
0.333 |
|
| 1991 |
Horner DA, Allen WD, Császár AG, Schaefer HF. The sodium superoxide radical: X̃2A2 and à 2B2 potential energy surfaces Chemical Physics Letters. 186: 346-355. DOI: 10.1016/0009-2614(91)90190-K |
0.394 |
|
| 1988 |
Thiel W, Scuseria G, Schaefer HF, Allen WD. The anharmonic force fields of HOF and F2O The Journal of Chemical Physics. 89: 4965-4975. DOI: 10.1063/1.455639 |
0.497 |
|
| 1988 |
Allen WD, Schaefer HF. Reaction paths for the dissociation ã 3A‘ CH2CO→X̃ 3B1 CH2 + X̃ 1Σ+ CO The Journal of Chemical Physics. 89: 329-344. DOI: 10.1063/1.455473 |
0.389 |
|
| 1988 |
Lee TJ, Rice JE, Allen WD, Remington RB, Schaefer HF. How bent can a benzene be? The molecular structure, infrared spectrum and energetics of [6]paracyclophane Chemical Physics. 123: 1-25. DOI: 10.1016/0301-0104(88)87028-9 |
0.548 |
|
| 1987 |
Allen WD, Schaefer HF. An examination of the 2 1A1 states of formaldehyde and ketene including analytic configuration interaction energy first derivatives for singlet excited electronic states of the same symmetry as the ground state The Journal of Chemical Physics. 87: 7076-7095. DOI: 10.1063/1.453353 |
0.377 |
|
| 1987 |
Lee TJ, Allen WD, Schaefer HF. The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene The Journal of Chemical Physics. 87: 7062-7075. DOI: 10.1063/1.453352 |
0.53 |
|
| 1987 |
Rice JE, Lee TJ, Remington RB, Allen WD, Clabo DA, Schaefer HF. [5]Paracyclophane. An important example of ring strain and aromaticity in hydrocarbon compounds Journal of the American Chemical Society. 109: 2902-2909. DOI: 10.1021/Ja00244A008 |
0.408 |
|
| 1987 |
Hess BA, Allen WD, Michalska D, Schaad LJ, Schaefer HF. An ab initio study of the vibrational spectrum of bicyclo[1.1.0]but-1(3)-ene Journal of the American Chemical Society. 109: 1615-1621. DOI: 10.1021/Ja00240A002 |
0.33 |
|
| 1986 |
Allen WD, Schaefer HF. Abinitiostudies of the low‐lying electronic states of ketene The Journal of Chemical Physics. 84: 2212-2225. DOI: 10.1063/1.450383 |
0.363 |
|
| 1986 |
Allen WD, Bertie JE, Falk MV, Hess BA, Mast GB, Othen DA, Schaad LJ, Schaefer HF. The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane‐h4and ‐d4andcis‐ andtrans‐1,2‐dideuteriothiirane:Abinitiotheoretical IR spectra of thiirane, thiirene, and isotopically substituted derivatives The Journal of Chemical Physics. 84: 4211-4227. DOI: 10.1002/Chin.198631046 |
0.316 |
|
| 1986 |
ALLEN WD, SCHAEFER HFI. ChemInform Abstract: Ab initio Studies of the Low-Lying Electronic States of Ketene (SCF and CI calculations). Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198627061 |
0.356 |
|
| Show low-probability matches. |