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Daniel S. Lambrecht - Publications

Affiliations: 
Chemistry University of Pittsburgh, Pittsburgh, PA, United States 
Area:
theoretical and computational chemistry
Website:
http://www.chem.pitt.edu/people/daniel-s-lambrecht
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32 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
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Lambrecht DS, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.516
2021 Mitra S, Werling K, Berquist EJ, Lambrecht DS, Garrett-Roe S. CH Mode Mixing Determines the Band Shape of the Carboxylate Symmetric Stretch in Apo-EDTA, Ca-EDTA, and Mg-EDTA. The Journal of Physical Chemistry. A. PMID 34042451 DOI: 10.1021/acs.jpca.1c03061  0.739
2019 Lambrecht DS. Generalizing energy decomposition analysis to response properties to inform expedited predictive models Computational and Theoretical Chemistry. 1149: 24-30. DOI: 10.1016/J.Comptc.2018.12.009  0.334
2017 Brinzer T, Berquist EJ, Ren Z, Dutta S, Johnson CA, Krisher CS, Lambrecht DS, Garrett-Roe S. Erratum: "Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view" [J. Chem. Phys. 142, 212425 (2015)]. The Journal of Chemical Physics. 147: 049901. PMID 28764336 DOI: 10.1063/1.4995447  0.743
2016 Berquist EJ, Daly CA, Brinzer T, Bullard KK, Campbell ZM, Corcelli SA, Garrett-Roe S, Lambrecht DS. Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations. The Journal of Physical Chemistry. B. PMID 28036175 DOI: 10.1021/Acs.Jpcb.6B09489  0.773
2016 Daly CA, Berquist EJ, Brinzer T, Garrett-Roe S, Lambrecht DS, Corcelli SA. Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map. The Journal of Physical Chemistry. B. 120: 12633-12642. PMID 27973844 DOI: 10.1021/Acs.Jpcb.6B09509  0.765
2016 Ewing CS, Bagusetty A, Patriarca EG, Lambrecht DS, Veser G, Johnson JK. Impact of Support Interactions for Single-Atom Molybdenum Catalysts on Amorphous Silica Industrial & Engineering Chemistry Research. 55: 12350-12357. DOI: 10.1021/Acs.Iecr.6B03558  0.306
2015 Brinzer T, Berquist EJ, Ren Z, Dutta S, Johnson CA, Krisher CS, Lambrecht DS, Garrett-Roe S. Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide's point of view. The Journal of Chemical Physics. 142: 212425. PMID 26049445 DOI: 10.1063/1.4917467  0.759
2015 Hartmann MJ, Häkkinen H, Millstone JE, Lambrecht DS. Impacts of copper position on the electronic structure of [Au25-xCux(SH)18]- nanoclusters Journal of Physical Chemistry C. 119: 8290-8298. DOI: 10.1021/Jp5125475  0.33
2015 Tranca DC, Zimmerman PM, Gomes J, Lambrecht D, Keil FJ, Head-Gordon M, Bell AT. Hexane Cracking on ZSM-5 and Faujasite Zeolites: A QM/MM/QCT Study Journal of Physical Chemistry C. 119: 28836-28853. DOI: 10.1021/Acs.Jpcc.5B07457  0.681
2013 Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M. The Performance of Density Functionals for Sulfate-Water Clusters. Journal of Chemical Theory and Computation. 9: 1368-80. PMID 26587599 DOI: 10.1021/Ct4000235  0.596
2013 Maurer SA, Beer M, Lambrecht DS, Ochsenfeld C. Linear-scaling symmetry-adapted perturbation theory with scaled dispersion. The Journal of Chemical Physics. 139: 184104. PMID 24320251 DOI: 10.1063/1.4827297  0.697
2013 Maurer SA, Lambrecht DS, Kussmann J, Ochsenfeld C. Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory. The Journal of Chemical Physics. 138: 014101. PMID 23298022 DOI: 10.1063/1.4770502  0.701
2013 Mardirossian N, Lambrecht DS, McCaslin L, Xantheas SS, Head-Gordon M. The performance of density functionals for sulfate-water clusters Journal of Chemical Theory and Computation. 9: 1368-1380. DOI: 10.1021/ct4000235  0.501
2012 Zimmerman PM, Tranca DC, Gomes J, Lambrecht DS, Head-Gordon M, Bell AT. Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI. Journal of the American Chemical Society. 134: 19468-76. PMID 23072346 DOI: 10.1021/Ja3089372  0.672
2012 Lambrecht DS, Doser B, Ochsenfeld C. Erratum: "Rigorous integral screening for electron correlation methods" [J. Chem. Phys. 123, 184102 (2005)]. The Journal of Chemical Physics. 136: 149902. PMID 22502551 DOI: 10.1063/1.3693968  0.692
2012 Lambrecht DS, Ochsenfeld C. Erratum: "Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals" [J. Chem. Phys. 123, 184101 (2005)]. The Journal of Chemical Physics. 136: 149901. PMID 22502550 DOI: 10.1063/1.3693966  0.662
2012 Maurer SA, Lambrecht DS, Flaig D, Ochsenfeld C. Distance-dependent Schwarz-based integral estimates for two-electron integrals: reliable tightness vs. rigorous upper bounds. The Journal of Chemical Physics. 136: 144107. PMID 22502501 DOI: 10.1063/1.3693908  0.681
2012 Lambrecht DS, McCaslin L, Xantheas SS, Epifanovsky E, Head-Gordon M. Refined energetic ordering for sulphate-water (n =3-6) clusters using high-level electronic structure calculations Molecular Physics. 110: 2513-2521. DOI: 10.1080/00268976.2012.708442  0.61
2011 Ramos-Cordoba E, Lambrecht DS, Head-Gordon M. Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations. Faraday Discussions. 150: 345-62; discussion 3. PMID 22457956 DOI: 10.1039/C1Fd00004G  0.62
2011 Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach. The Journal of Physical Chemistry. A. 115: 11438-54. PMID 21888323 DOI: 10.1021/Jp206064N  0.607
2011 Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. The Journal of Physical Chemistry. A. 115: 5928-35. PMID 21405045 DOI: 10.1021/Jp110334W  0.592
2011 Lambrecht DS, Brandhorst K, Miller WH, McCurdy CW, Head-Gordon M. A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory. The Journal of Physical Chemistry. A. 115: 2794-801. PMID 21391690 DOI: 10.1021/Jp108218W  0.571
2010 Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T. Current status of the AMOEBA polarizable force field. The Journal of Physical Chemistry. B. 114: 2549-64. PMID 20136072 DOI: 10.1021/Jp910674D  0.584
2010 Doser B, Zienau J, Clin L, Lambrecht DS, Ochsenfeld C. A linear-scaling MP2 method for large molecules by rigorous integral-screening criteria Zeitschrift Fur Physikalische Chemie. 224: 397-412. DOI: 10.1524/Zpch.2010.6113  0.675
2010 Bell F, Lambrecht DS, Head-Gordon M. Higher order singular value decomposition in quantum chemistry Molecular Physics. 108: 2759-2773. DOI: 10.1080/00268976.2010.523713  0.699
2009 Doser B, Lambrecht DS, Kussmann J, Ochsenfeld C. Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria. The Journal of Chemical Physics. 130: 064107. PMID 19222267 DOI: 10.1063/1.3072903  0.704
2008 Doser B, Lambrecht DS, Ochsenfeld C. Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory. Physical Chemistry Chemical Physics : Pccp. 10: 3335-44. PMID 18535715 DOI: 10.1039/B804110E  0.708
2008 Lambrecht DS, Fleig T, Sommerfeld T. Instability of the Al4(2-) "all-metal aromatic" ion and its implications. The Journal of Physical Chemistry. A. 112: 2855-62. PMID 18318513 DOI: 10.1021/Jp077377C  0.351
2007 Ochsenfeld C, Kussmann J, Lambrecht DS. Linear-scaling methods in quantum chemistry Reviews in Computational Chemistry. 23: 1-82.  0.652
2005 Lambrecht DS, Doser B, Ochsenfeld C. Rigorous integral screening for electron correlation methods. The Journal of Chemical Physics. 123: 184102. PMID 16292894 DOI: 10.1063/1.2079987  0.677
2005 Lambrecht DS, Ochsenfeld C. Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals. The Journal of Chemical Physics. 123: 184101. PMID 16292893 DOI: 10.1063/1.2079967  0.694
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