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<h2>Publications</h2>
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<header class="minor">
<p>preprints</p>
</header>
<div class="entry-content">
<ol reversed>
<li><p><b>How to really measure operator gradients in ADAPT-VQE</b>
<br />
Panagiotis G. Anastasiou, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Preprint</i>, (2023):
<a href=https://arxiv.org/abs/2306.03227>preprint</a>
</p>
</li>
<li><p><b>Generalization of the tensor product selected CI method for molecular excited states</b>
<br />
Nicole M. Braunscheidel, Vibin Abraham, Nicholas J. Mayhall
<br />
<i>Preprint</i>, (2023):
<a href=https://arxiv.org/abs/2303.02232>preprint</a>
</p>
</li>
<li><p><b>Quantum simulation of molecular response properties</b>
<br />
Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T. Daniel Crawford, Nicholas J. Mayhall, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub
<br />
<i>Preprint</i>, (2023):
<a href=https://arxiv.org/abs/2301.06260>preprint</a>
</p>
</li>
<li><p><b>TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit ansätze</b>
<br />
Panagiotis G. Anastasiou, Yanzhu Chen, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Preprint</i>, (2022):
<a href=https://arxiv.org/abs/2209.10562>preprint</a>
</p>
</li>
<li><p><b> Scaling adaptive quantum simulation algorithms via operator pool tiling</b>
<br />
John S. Van Dyke, George S. Barron, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Preprint</i>, (2022):
<a href=https://arxiv.org/abs/2206.14215>preprint</a>
</p>
</li>
<li><p><b>How Much Entanglement Do Quantum Optimization Algorithms Require?</b>
<br />
Yanzhu Chen, Linghua Zhu, Chenxu Liu, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Preprint</i>, (2022):
<a href=https://arxiv.org/abs/2205.12283>preprint</a>
</p>
</li>
<li><p><b>Adaptive variational algorithms for quantum Gibbs state preparation</b><br />
Ada Warren, Linghua Zhu, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Preprint</i>, (2022):
<a href=https://arxiv.org/abs/2203.12757>preprint</a>
</p>
</li>
<li><p><b>Minimizing state preparation times in pulse-level variational molecular simulations</b><br />
Ayush Asthana, Chenxu Liu, Oinam Romesh Meitei, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
<br />
<i>Preprint</i>, (2022):
<a href=https://arxiv.org/abs/2203.06818>preprint</a>
</p>
</li>
<li><p><b>Avoiding symmetry roadblocks and minimizing the measurement overhead of adaptive variational quantum eigensolvers</b><br />
V. O. Shkolnikov, Nicholas J. Mayhall, Sophia E. Economou, Edwin Barnes
<br />
<i>Submitted</i>, (2021):
<a href=https://arxiv.org/abs/2109.05340>preprint</a>
</p>
</li>
<header class="minor">
<p> published</p>
</header>
<li><p><b>Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus</b><br />
Harper R. Grimsley, George S. Barron, Edwin Barnes, Sophia E. Economou, Nicholas J. Mayhall<br />
<i>npj Quantum Information</i>, 19 (2023):
<a href=https://www.nature.com/articles/s41534-023-00681-0>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2204.07179>preprint</a>
</p>
</li>
<li><p><b> Equation-of-motion variational quantum eigensolver method for computing molecular excitation energies, ionization potentials, and electron affinities</b>
<br />
Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
<br />
<i>Chemical Science</i>, (2023):
<a href=https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc05371c>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2206.10502>preprint</a>
</p>
</li>
<li><p><b>New Local Explorations of the Unitary Coupled Cluster Energy Landscape</b>
<br />
Harper R. Grimsley and Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i> 18, 7350–7358 (2022):
<a href=https://pubs.acs.org/doi/full/10.1021/acs.jctc.2c00751>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2207.04105>preprint</a>
</p>
</li>
<li><p><b>Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver</b>
<br />
Luke W. Bertels, Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i> 18, 6656 (2022):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.2c00709>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2207.03063>preprint</a>
</p>
</li>
<li><p><b>ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking</b><br />
Vikrant Tripathy, Nicholas J. Mayhall, and Krishnan Raghavachari
<br />
<i>Journal of Chemical Theory and Computation</i> 18, 6052–6064 (2022):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.2c00584>article</a>
</p>
</li>
<li><p><b>Adaptive quantum approximate optimization algorithm for solving combinatorial problems on a quantum computer</b><br />
Linghua Zhu, Ho Lun Tang, George S. Barron, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Phys. Rev. Research</i>, 4, 033029 (2022):
<a href=https://journals.aps.org/prresearch/abstract/10.1103/PhysRevResearch.4.033029>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2005.10258>preprint</a>
</p>
</li>
<li><p><b> Coupled electron pair-type approximations for tensor product state wavefunctions</b>
<br />
Vibin Abraham and Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i> 18, 4856 (2022):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.2c00589>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2206.02333>preprint</a>
</p>
</li>
<li><p><b>Preparing Bethe Ansatz Eigenstates on a Quantum Computer</b><br />
John S. Van Dyke, George S. Barron, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>PRX Quantum</i>, 2, 040329 (2021):
<a href=https://journals.aps.org/prxquantum/abstract/10.1103/PRXQuantum.2.040329>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2103.13388>preprint</a>
</p>
</li>
<li><p><b>Gate-free state preparation for fast variational quantum eigensolver simulations</b><br />
Oinam Romesh Meitei<sup>*</sup>, Bryan T. Gard<sup>*</sup>, George S. Barron, David P. Pappas, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
<br />
<i>npj Quantum Information</i>, 7, 155 (2021):
<a href=https://www.nature.com/articles/s41534-021-00493-0>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2008.04302>preprint</a>
<sup>*</sup>Co-first authors
</p>
</li>
<li><p><b>Revealing the Contest between Triplet–Triplet Exchange and Triplet-Triplet
Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission</b><br />
Vibin Abraham and Nicholas J. Mayhall
<br />
<i>Journal of Physical Chemistry Letters</i>, 12, 10505-10514 (2021):
<a href=https://pubs.acs.org/doi/10.1021/acs.jpclett.1c03217>article</a>
<a>|</a>
<a href=https://doi.org/10.33774/chemrxiv-2021-5lhjx>preprint</a>
</p>
</li>
<li><p><b>Preserving Symmetries for Variational Quantum Eigensolvers in the Presence of Noise</b><br />
George S. Barron, Bryan T. Gard, Orien J. Altman, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
<br />
<i>Phys. Rev. Applied</i> 16, 034003, (2021):
<a href=https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.16.034003>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2003.00171>preprint</a></p></li>
<li><p><b>Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package</b><br />
E. Epifanovsky, et al. <br />
<i>J. Chem. Phys.</i>, 155, 084801 (2021):
<a href=https://aip.scitation.org/doi/10.1063/5.0055522>article</a>
</p>
</li>
<li><p><b>Cluster many-body expansion: a many-body expansion of the electron
correlation energy about a cluster mean-field reference</b><br />
Vibin Abraham and Nicholas J. Mayhall
<br />
<i>J. Chem. Phys.</i>, 155, 054101 (2021):
<a href=https://doi.org/10.1063/5.0057752>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2105.10548>preprint</a>
<a>|</a>
<b>Invited article</b>
<a>|</a>
<b>Editor's Pick</b>
</p>
</li>
<li><p><b>qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor</b><br />
Ho Lun Tang, V. O. Shkolnikov, George S. Barron, Harper R. Grimsley, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou <br />
<i>PRX Quantum </i>, 2, 020310 (2021):
<a href=https://journals.aps.org/prxquantum/abstract/10.1103/PRXQuantum.2.020310?ft=1>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1911.10205>preprint</a></p></li>
<li><p><b>Spin-flip pair-density functional theory: A practical approach to treat static and dynamical correlations in large molecules</b><br />
Oinam Romesh Meitei and Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i>, 17, 2906–2916 (2021):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.1c00121>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2102.02325>preprint</a>
</p>
</li>
<li><p><b>Selected Configuration Interaction in a Basis of Cluster State Tensor Products</b><br />
Vibin Abraham and Nicholas J. Mayhall
<br />
<i>Journal of Chemical Theory and Computation</i>, 16, 6098-6113 (2020):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.0c00141>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/2002.03107>preprint</a></p></li>
<li><p><b>Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach</b><br />
Oinam Meitei, Shannon Houck, Nicholas J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 16, 3597-3606 (2020):
<a href=https://pubs.acs.org/doi/10.1021/acs.jctc.0c00103>article</a>
<a>|</a>
<a href=https://doi.org/10.26434/chemrxiv.11743788.v1>preprint</a></p></li>
<li><p><b>Efficient Symmetry-Preserving State Preparation Circuits for the Variational Quantum Eigensolver Algorithm</b><br />
Bryan T. Gard, Linghua Zhu, George S. Barron, N. J. Mayhall, Sophia E. Economou, Edwin Barnes<br />
<i>npj Quantum Inf</i>, 6, 10 (2020):
<a href=https://doi.org/10.1038/s41534-019-0240-1>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1904.10910>preprint</a></p></li>
<li><p><b>Is the Trotterized UCCSD Ansatz chemically well-defined?</b><br />
Harper R. Grimsley, Daniel Claudino, Edwin Barnes, Sophia E. Economou, and N. J. Mayhall <br />
<i>Journal of Chemical Theory and Computation</i>, 16, 1-6 (2020):
<a href=http://dx.doi.org/10.1021/acs.jctc.9b01083>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1910.10329>preprint</a></p></li>
<li><p><b>Simple and efficient truncation of virtual spaces in embedded wave functions via concentric localization</b><br />
Daniel Claudino, N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 15, 6085-6096 (2019):
<a href=http://dx.doi.org/10.1021/acs.jctc.9b00682>article</a>
<a>|</a>
<a href=https://chemrxiv.org/articles/Simple_and_Efficient_Truncation_of_Virtual_Spaces_in_Embedded_Wave_Functions_via_Concentric_Localization/8846108/2>preprint</a></p></li>
<li><p><b>Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets</b><br />
Ryan Pederson, Aleksander L. Wysocki, N. J. Mayhall, Kyungwha Park<br/>
<i>Journal of Physical Chemistry A</i>, 123, 6996-7006 (2019):
<a href=https://pubs.acs.org/doi/10.1021/acs.jpca.9b03708>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1905.10635>preprint</a></p></li>
<li><p><b>An adaptive variational algorithm for exact molecular simulations on a quantum computer</b><br />
Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, N. J. Mayhall<br />
<i>Nature Communications</i>, 10, 3007, (2019):
<a href=https://www.nature.com/articles/s41467-019-10988-2?utm_source=other_website&utm_medium=display&utm_content=leaderboard&utm_campaign=JRCN_2_LW_X-moldailyfeed&error=cookies_not_supported&code=55be89d0-c3c3-4c68-aee9-7424ed20999f>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1812.11173>preprint</a>
</p></li>
<li><p><b>A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems</b><br />
Shannon E. Houck, N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 15, 2278-2290 (2019):
<a href=https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b01268>article</a>
<a>|</a>
<a href=https://chemrxiv.org/articles/A_Combined_Spin-Flip_and_IP_EA_Approach_for_Handling_Spin_and_Spatial_Degeneracies_Application_to_Double_Exchange_Systems/7445939/1>preprint</a></p></li>
<li><p><b>Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories</b><br />
Daniel Claudino, N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 15, 1053-1064 (2019):
<a href=http://pubs.acs.org/doi/10.1021/acs.jctc.8b01112>article</a>
<a>|</a>
<a href=https://chemrxiv.org/articles/Automatic_Partition_of_Orbital_Spaces_Based_on_Singular_Value_Decomposition_in_the_Context_of_Embedding_Theories/7277045/2>preprint</a></p></li>
<!--<iframe src="https://widgets.figshare.com/articles/7277045/embed?show_title=1" width="800" height="300" frameborder="0"></iframe> -->
<li><p><b>Negative exchange interactions in coupled few-electron quantum dots</b><br />
Kuangyin Deng, F. A. Calderon-Vargas, N. J. Mayhall, Edwin Barnes<br />
<i>Physical Reviews B</i>, 97, 245301 (2018):
<a href=https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.245301>article</a>
<a>|</a>
<a href=https://arxiv.org/abs/1712.05795>preprint</a></p></li>
<li><p><b>A Simple Rule to Predict Boundedness of Multi-Exciton States in Covalently-linked Singlet Fission Dimers</b><br/>
Vibin Abraham and N. J. Mayhall<br/>
<i>Journal of Physical Chemistry Letters</i>, 8, 5472-5478, (2017):
<a href=http://pubs.acs.org/doi/10.1021/acs.jpclett.7b02476>article</a></p></li>
<li><p><b>Using higher-order singular value decomposition to define weakly coupled and strongly correlated cluster states: the n-body Tucker approximation</b><br />
N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 13, 4818-4828, (2017):
<a href=http://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00696>article</a></p></li>
<li><p><b>From model Hamiltonians to ab initio Hamiltonians and back again: Using single excitation quantum chemistry methods to find multiexciton states in singlet fission materials</b><br />
N. J. Mayhall<br />
<i>Journal of Chemical Theory and Computation</i>, 12, 4263-4273, (2016):
<a href=http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00545>article</a></p></li>
<header class="minor">
<p> prior to Virginia Tech</p>
</header>
<li><p><b>Computational Quantum Chemistry For Multiple Site Heisenberg Spin Couplings Made Simple: Still Only One Spin Flip Required</b><br />
N. J. Mayhall and M. Head-Gordon<br />
<i>Journal of Physical Chemistry Letters</i>, 6, 1982-1988, (2015)</p></li>
<li><p><b>Advances in molecular quantum chemistry contained in the Q-Chem 4 program package</b><br />
Y. Shao, et al.<br />
<i>Molecular Physics</i>, 113, 184-215, (2014)</p></li>
<li><p><strong>Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required</strong><br />
N. J. Mayhall and M. Head-Gordon<br />
<i>Journal of Chemical Physics</i>, 141, 134111, (2014)</p></li>
<li><p><strong>Spin-Flip Non-Orthogonal Configuration Interaction: A variational and almost black-box method for describing strong correlation</strong><br />
N. J. Mayhall, P. Horn, E. J. Sundstrom, and M. Head-Gordon<br />
<i>Physical Chemistry Chemical Physics</i>, 16, 22694-22705, (2014)</p></li>
<li><p><strong>Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation</strong><br />
N. J. Mayhall and M. Head-Gordon<br />
<i>Journal of Chemical Physics</i>, 141, 044112, (2014)</p></li>
<li><p><strong>A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-<em>n</em>SF for Excited States and Strong Correlations</strong><br />
N. J. Mayhall, M. Goldey, and M. Head-Gordon<br />
<i>Journal of Chemical Theory and Computation</i>, 10, 589-599, (2014)</p></li>
<li><p><strong>On the Formation of Silacyclopropenylidene (<em>c</em>-SiC<sub>2</sub>H<sub>2</sub>) and its Role in the Organosilicon Chemistry in the Interstellar Medium</strong><br />
D. S. N. Parker, A. V. Wilson, R. I. Kaiser, N. J. Mayhall, M. Head-Gordon, and A. G. G. M. Tielens<br />
<i>Astrophysical Journal</i>, 770, 33, (2013)</p></li>
<li><p><strong>A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface</strong><br />
B. C. Gamoke, N. J. Mayhall, and K. Raghavachari<br />
<i>Journal of Chemical Theory and Computation</i>, 8, 5132-5136, (2012)</p></li>
<li><p><strong>Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules</strong><br />
N. J. Mayhall and K. Raghavachari<br />
<i>Journal of Chemical Theory and Computation</i>, 8, 2669-2675, (2012)</p></li>
<li><p><strong>Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits</strong><br />
B. C. Gamoke, N. J. Mayhall, and K. Raghavachari<br />
<i>Journal of Physical Chemistry C</i>, 116, 12048-12054, (2012)</p></li>
<li><p><strong>Properties of metal oxide clusters in non-traditional oxidation states</strong><br />
J. E. Mann, N. J. Mayhall, and C. C. Jarrold<br />
<i>Chemical Physics Letters</i>, 525-526, 1-12, (2012)</p></li>
<li><p><strong>Molecules-in-Molecules: A Hybrid-Energy Fragmentation Approach for Accurate Calculations on Large Molecules and Materials</strong><br />
N. J. Mayhall and K. Raghavachari<br />
<i>Journal of Chemical Theory and Computation</i>, 7, 1336-1343, (2011)</p></li>
<li><p><strong>Molybdenum Oxides vs. Molybdenum Sulfides: Geometric and Electronic Structures of Mo<sub>3</sub>X<sub>y</sub><sup>−</sup> (X=O, S and y=6, 9) Clusters</strong><br />
N. J. Mayhall, E. L. Becher, A. Chowdhury, K. Raghavachari<br />
<i>Journal of Physical Chemistry A</i>, 115, 2291-2296, (2011)</p></li>
<li><p><strong>Charge transfer across ONIOM QM:QM boundaries: The impact of model system preparation</strong><br />
N. J. Mayhall and K. Raghavachari<br />
<i>Journal of Chemical Theory and Computation</i>, 6, 3131-3136 (2010)</p></li>
<li><p style="text-align:left;"><strong>A Proton Hop Paves the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition Metal Oxide Clusters</strong><br />
R. Ramabhadran, N. J. Mayhall, K. Raghavachari<br />
<i>Journal of Physical Chemistry Letters</i>, 1, 3066-3071 (2010)</p></li>
<li><p><strong>Multiple solutions to the single-reference CCSD equations for NiH</strong><br />
N. J. Mayhall, K. Raghavachari<br />
<i>Journal of Chemical Theory and Computation</i>, 6, 2714 (2010)</p></li>
<li><p><strong>ONIOM-based QM:QM electronic embedding method using Lowdin atomic charges: Energies and analytic gradients</strong><br />
N. J. Mayhall, K. Raghavachari, H. P. Hratchian<br />
<i>Journal of Chemical Physics</i>, 132, 114107 (2010)</p></li>
<li><p><strong>Termination of the W<sub>2</sub>O<sub>y</sub><sup>-</sup> + H<sub>2</sub>O/D<sub>2</sub>O → W<sub>2</sub>O<sub>y+1</sub><sup>-</sup>+H<sub>2</sub>/D<sub>2</sub> sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects</strong><br />
D. W. Rothgeb, E. Hossain, N. J. Mayhall, K. Raghavachari, C. C. Jarrold<br />
<i>Journal of Chemical Physics</i>, 131, 144306 (2009)</p></li>
<li><p><strong>Water Reactivity with Tungsten Oxides: H2 Production and Kinetic Traps</strong><br />
N. J. Mayhall, D. W. Rothgeb, E. Hossain, C. C. Jarrold, K. Raghavachari<br />
<i>Journal of Chemical Physics</i>, 131, 144302 (2009)</p></li>
<li><p><strong>Electronic structures of MoWOy- and MoWOy determined by anion photoelectron spectroscopy and DFT calculations</strong><br />
N. J. Mayhall, D. W. Rothgeb, E. Hossain, K. Raghavachari, C. C. Jarrold<br />
<i>Journal of Chemical Physics</i>, 130, 124313 (2009)</p></li>
<li><p><strong>Investigation of G4 Theory for Transition Metal Thermochemistry</strong><br />
N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss<br />
<i>Journal of Physical Chemistry A</i>, 113 5170-5175 (2009)</p></li>
<li><p><strong>Unusual products observed in gas-phase WxOy- + H2O and D2</strong><strong>O reactions</strong><br />
D. W. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, C. C. Jarrold, N. J. Mayhall, K. Raghavachari<br />
<i>Journal of Chemical Physics</i>, 130, 124314 (2009)</p></li>
<li><p><strong>Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn</strong><br />
N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, V. Rassolov<br />
<i>Journal of Chemical Physics</i>, 128, 144122 (2008)</p></li>
<li><p><strong>Two Methanes are Better than One: A Density Functional Theory Study of the Reactions of Mo2Oy- (y = 2-5) with Methane</strong><br />
N. J. Mayhall, K. Raghavachari<br />
<i>Journal of Physical Chemistry A</i>, 111, 8211-8217 (2007)</p></li>
</ol>
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