| Year |
Citation |
Score |
| 2023 |
Valeev EF, Harrison RJ, Holmes AA, Peterson CC, Penchoff DA. Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules. Journal of Chemical Theory and Computation. 19: 7230-7241. PMID 37791808 DOI: 10.1021/acs.jctc.3c00732 |
0.715 |
|
| 2021 |
Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews. PMID 33788546 DOI: 10.1021/acs.chemrev.0c00998 |
0.563 |
|
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Harrison RJ, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.675 |
|
| 2020 |
Anderson J, Harrison RJ, Sundahl B, Thornton WS, Beylkin G. Real-space quasi-relativistic quantum chemistry Computational and Theoretical Chemistry. 1175: 112711. DOI: 10.1016/J.Comptc.2020.112711 |
0.312 |
|
| 2019 |
Anderson J, Sundahl B, Harrison R, Beylkin G. Dirac-Fock calculations on molecules in an adaptive multiwavelet basis. The Journal of Chemical Physics. 151: 234112. PMID 31864249 DOI: 10.1063/1.5128908 |
0.352 |
|
| 2018 |
Penchoff DA, Peterson CC, Quint MS, Auxier JD, Schweitzer GK, Jenkins DM, Harrison RJ, Hall HL. Structural Characteristics, Population Analysis, and Binding Energies of [An(NO)] (with An = Ac to Lr). Acs Omega. 3: 14127-14143. PMID 31458106 DOI: 10.1021/acsomega.8b01800 |
0.655 |
|
| 2018 |
Penchoff DA, Peterson CC, Camden JP, Bradshaw JA, Auxier JD, Schweitzer GK, Jenkins DM, Harrison RJ, Hall HL. Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes. Acs Omega. 3: 13984-13993. PMID 31458094 DOI: 10.1021/acsomega.8b02068 |
0.649 |
|
| 2018 |
Krylov A, Windus TL, Barnes T, Marin-Rimoldi E, Nash JA, Pritchard B, Smith DGA, Altarawy D, Saxe P, Clementi C, Crawford TD, Harrison RJ, Jha S, Pande VS, Head-Gordon T. Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science. The Journal of Chemical Physics. 149: 180901. PMID 30441927 DOI: 10.1063/1.5052551 |
0.332 |
|
| 2016 |
Wang L, Han J, Sundahl B, Thornton S, Zhu Y, Zhou R, Jaye C, Liu H, Li ZQ, Taylor GT, Fischer DA, Appenzeller J, Harrison RJ, Wong SS. Ligand-induced dependence of charge transfer in nanotube-quantum dot heterostructures. Nanoscale. PMID 27368081 DOI: 10.1039/C6Nr03091B |
0.323 |
|
| 2015 |
Yanai T, Fann GI, Beylkin G, Harrison RJ. Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response. Physical Chemistry Chemical Physics : Pccp. PMID 25711489 DOI: 10.1039/C4Cp05821F |
0.338 |
|
| 2014 |
Bernstein KJ, Do-Thanh CL, Penchoff DA, Alan Cramer S, Murdock CR, Lu Z, Harrison RJ, Camden JP, Jenkins DM. The synthesis and spectroscopic characterization of an aromatic uranium amidoxime complex Inorganica Chimica Acta. 421: 374-379. DOI: 10.1016/J.Ica.2014.06.023 |
0.694 |
|
| 2014 |
Vázquez-Mayagoitia Á, Thornton WS, Hammond JR, Harrison RJ. Quantum chemistry methods with multiwavelet bases on massive parallel computers Annual Reports in Computational Chemistry. 10: 3-24. DOI: 10.1016/B978-0-444-63378-1.00001-X |
0.34 |
|
| 2000 |
Kendall RA, Aprà E, Bernholdt DE, Bylaska EJ, Dupuis M, Fann GI, Harrison RJ, Ju J, Nichols JA, Nieplocha J, Straatsma TP, Windus TL, Wong AT. High performance computational chemistry: an overview of NWChem a distributed parallel application Computer Physics Communications. 128: 260-283. DOI: 10.1016/S0010-4655(00)00065-5 |
0.554 |
|
| 1996 |
Bernholdt DE, Harrison RJ. Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers Chemical Physics Letters. 250: 477-484. DOI: 10.1016/0009-2614(96)00054-1 |
0.32 |
|
| 1994 |
Harrison RJ, Shepard R. AB Initio Molecular Electronic Structure on Parallel Computers Annual Review of Physical Chemistry. 45: 623-658. DOI: 10.1146/Annurev.Pc.45.100194.003203 |
0.348 |
|
| 1986 |
Magers DH, Harrison RJ, Bartlett RJ. Isomers and excitation energies of C4 The Journal of Chemical Physics. 84: 3284-3290. DOI: 10.1063/1.450259 |
0.304 |
|
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