| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3021 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 084801, 2021 | 642 | 2021 |
| Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ... Journal of chemical theory and computation 14 (7), 3504-3511, 2018 | 139 | 2018 |
| Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide’s point of view T Brinzer, EJ Berquist, Z Ren, S Dutta, CA Johnson, CS Krisher, ... The Journal of Chemical Physics 142 (21), 212425, 2015 | 80 | 2015 |
| Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations EJ Berquist, CA Daly Jr, T Brinzer, KK Bullard, ZM Campbell, SA Corcelli, ... The Journal of Physical Chemistry B 121 (1), 208-220, 2016 | 35 | 2016 |
| Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map CA Daly Jr, EJ Berquist, T Brinzer, S Garrett-Roe, DS Lambrecht, ... The Journal of Physical Chemistry B 120 (49), 12633-12642, 2016 | 32 | 2016 |
| CH Mode Mixing Determines the Band Shape of the Carboxylate Symmetric Stretch in Apo-EDTA, Ca2+–EDTA, and Mg2+–EDTA S Mitra, K Werling, EJ Berquist, DS Lambrecht, S Garrett-Roe The Journal of Physical Chemistry A 125 (22), 4867-4881, 2021 | 12 | 2021 |
| 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)] T Brinzer, EJ Berquist, Z Ren, 任哲, S Dutta, CA Johnson, CS Krisher, ... The Journal of Chemical Physics 147 (4), 049901, 2017 | 8 | 2017 |
| GAIA at SM-KBP 2019-A Multi-media Multi-lingual Knowledge Extraction and Hypothesis Generation System. M Li, Y Lin, A Subburathinam, S Whitehead, X Pan, D Lu, Q Wang, ... TAC, 2019 | 6 | 2019 |
| A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions EJ Berquist, DS Lambrecht | 5* | 2018 |
| An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening F Zeller, E Berquist, E Epifanovsky, T Neudecker The Journal of Chemical Physics 157 (18), 184802, 2022 | 3 | 2022 |
| M-Chem: a modular software package for molecular simulation that spans scientific domains J Witek, JP Heindel, X Guan, I Leven, H Hao, P Naullage, A LaCour, ... Molecular Physics, e2129500, 2022 | 1 | 2022 |
| Decomposition of Intermolecular Interactions in Ab Initio Spectroscopy E Berquist University of Pittsburgh, 2018 | | 2018 |
| Psi4NumPy: An interactive quantum chemistry programming environment D Smith, L Burns, D Sirianni, D Nascimento, A Kumar, A James, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255, 2018 | | 2018 |
| First-principles derived descriptors for rational design of functional molecular materials E Berquist, D Lambrecht ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
| First-principles derived descriptors for linear response properties E Berquist, D Lambrecht ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
| Understanding CO2 solvation in ionic liquids using energy decomposition analysis and vibrational spectroscopy E Berquist, K Bullard, Z Campbell, D Lambrecht ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
| Ultrafast vibrational spectroscopy (2D-IR) of solutes in ionic liquids Z Ren, T Brinzer, S Dutta, E Berquist, D Lambrecht, S Garrett-Roe ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
| Examining copper-histidine interactions in model complexes and EcoRI using ab initio EPR calculations EJ Berquist, DS Lambrecht ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014 | | 2014 |
| Unraveling metal binding to proteins via EPR spectroscopy-combination of experiment and theory E Berquist, K Lenhart, DS Lambrecht ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 246, 2013 | | 2013 |
Daniel LambrechtFlorida Gulf Coast University & University of PittsburghVahvistettu sähköpostiosoite verkkotunnuksessa fgcu.edu
