| Computational discovery of transition-metal complexes: from high-throughput screening to machine learning A Nandy, C Duan, MG Taylor, F Liu, AH Steeves, HJ Kulik Chemical reviews 121 (16), 9927-10000, 2021 | 201 | 2021 |
| Design and evaluation of a pulsed-jet chirped-pulse millimeter-wave spectrometer for the 70–102 GHz region GB Park, AH Steeves, K Kuyanov-Prozument, JL Neill, RW Field The Journal of chemical physics 135 (2), 2011 | 107 | 2011 |
| Prediction and characterization of enzymatic activities guided by sequence similarity and genome neighborhood networks S Zhao, A Sakai, X Zhang, MW Vetting, R Kumar, B Hillerich, ... Elife 3, e03275, 2014 | 98 | 2014 |
| Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins V Vennelakanti, A Nazemi, R Mehmood, AH Steeves, HJ Kulik Current opinion in structural biology 72, 9-17, 2022 | 71 | 2022 |
| Leveraging cheminformatics strategies for inorganic discovery: application to redox potential design JP Janet, TZH Gani, AH Steeves, EI Ioannidis, HJ Kulik Industrial & Engineering Chemistry Research 56 (17), 4898-4910, 2017 | 60 | 2017 |
| Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation Z Yang, R Mehmood, M Wang, HW Qi, AH Steeves, HJ Kulik Reaction Chemistry & Engineering 4 (2), 298-315, 2019 | 46 | 2019 |
| The protein’s role in substrate positioning and reactivity for biosynthetic enzyme complexes: the case of SyrB2/SyrB1 R Mehmood, HW Qi, AH Steeves, HJ Kulik Acs Catalysis 9 (6), 4930-4943, 2019 | 42 | 2019 |
| Darling–Dennison resonance and Coriolis coupling in the bending overtones of the ÃAu1 state of acetylene, C2H2 AJ Merer, N Yamakita, S Tsuchiya, AH Steeves, HA Bechtel, RW Field The Journal of chemical physics 129 (5), 2008 | 39 | 2008 |
| Cis-trans isomerization in the S1 state of acetylene: Identification of cis-well vibrational levels AJ Merer, AH Steeves, JH Baraban, HA Bechtel, RW Field The Journal of chemical physics 134 (24), 2011 | 32 | 2011 |
| Reduced dimension discrete variable representation study of cis–trans isomerization in the S1 state of C2H2 JH Baraban, AR Beck, AH Steeves, JF Stanton, RW Field The Journal of chemical physics 134 (24), 2011 | 32 | 2011 |
| Stretch-bend combination polyads in the Ã1Au state of acetylene, C2H2 AH Steeves, HA Bechtel, AJ Merer, N Yamakita, S Tsuchiya, RW Field Journal of Molecular Spectroscopy 256 (2), 256-278, 2009 | 31 | 2009 |
| Laboratory measurements of the hyperfine structure of H14N12C and D14N12C HA Bechtel, AH Steeves, RW Field The Astrophysical Journal 649 (1), L53, 2006 | 30 | 2006 |
| The Ã1Au state of acetylene: ungerade vibrational levels in the region 45,800–46,550 cm− 1 JH Baraban, PB Changala, AJ Merer, AH Steeves, HA Bechtel, RW Field Molecular Physics 110 (21-22), 2707-2723, 2012 | 29 | 2012 |
| Harnessing organic ligand libraries for first-principles inorganic discovery: indium phosphide quantum dot precursor design strategies JY Kim, AH Steeves, HJ Kulik Chemistry of Materials 29 (8), 3632-3643, 2017 | 28 | 2017 |
| Direct observation of the symmetric stretching modes of à 1 A u acetylene by pulsed supersonic jet laser induced fluorescence AH Steeves, AJ Merer, HA Bechtel, AR Beck, RW Field Molecular Physics 106 (15), 1867-1877, 2008 | 28 | 2008 |
| Electronic Signatures of Large Amplitude Motions: Dipole Moments of Vibrationally Excited Local-Bend and Local-Stretch States of S0 Acetylene BM Wong, AH Steeves, RW Field The Journal of Physical Chemistry B 110 (38), 18912-18920, 2006 | 28 | 2006 |
| Quantum mechanical description of electrostatics provides a unified picture of catalytic action across methyltransferases Z Yang, F Liu, AH Steeves, HJ Kulik The Journal of Physical Chemistry Letters 10 (13), 3779-3787, 2019 | 26 | 2019 |
| Evolution of chemical bonding during HCN⇄ HNC isomerization as revealed through nuclear quadrupole hyperfine structure HA Bechtel, AH Steeves, BM Wong, RW Field Angewandte Chemie International Edition 47 (16), 2969-2972, 2008 | 22 | 2008 |
| Influence of the greater protein environment on the electrostatic potential in metalloenzyme active sites: The case of formate dehydrogenase A Nazemi, AH Steeves, DW Kastner, HJ Kulik The Journal of Physical Chemistry B 126 (22), 4069-4079, 2022 | 14 | 2022 |
| Ab initio investigation of high multiplicity Σ+–Σ+ optical transitions in the spectra of CN and isoelectronic species HJ Kulik, AH Steeves, RW Field Journal of Molecular Spectroscopy 258 (1-2), 6-12, 2009 | 14 | 2009 |
