A fifth-order perturbation comparison of electron correlation theories

Coupled-cluster theory in quantum chemistry

Bartlett, R. J., & Musiał, M. (2007) · Reviews of Modern Physics · doi:10.1103/revmodphys.79.291 · Cited by 3,343

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307

Current Status of Transition-State Theory

Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279

The theory of variational hybrid quantum-classical algorithms

McClean, J. R., Romero, J., Babbush, R., & Aspuru-Guzik, A. (2016) · New Journal of Physics · doi:10.1088/1367-2630/18/2/023023 · Cited by 2,227

Noncovalent interactions: A challenge for experiment and theory

Müller-Dethlefs, K., & Hobza, P. (2000) · Chemical Reviews · doi:10.1021/cr9900331 · Cited by 1,781

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

Alecu, I. M., Zheng, J., Zhao, Y., & Truhlar, D. G. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct100326h · Cited by 1,667

Recent developments in the P y SCF program package

Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259

All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry

Alexandrova, A. N., Boldyrev, A. I., Zhai, H.-J., & Wang, L.-S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.03.032 · Cited by 712

Explicitly Correlated R12/F12 Methods for Electronic Structure

Kong, L., Bischoff, F. A., & Valeev, E. F. (2012) · Chemical Reviews · doi:10.1021/cr200204r · Cited by 509

The Configuration Interaction Method: Advances in Highly Correlated Approaches

David Sherrill, C., & Schaefer, H. F. (1999) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60532-8 · Cited by 447

The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches

Kowalski, K., & Piecuch, P. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481769 · Cited by 440

Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters

Bryantsev, V. S., Diallo, M. S., van Duin, A. C. T., & Goddard, W. A. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct800549f · Cited by 403

Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions

Barkoutsos, P. K., Gonthier, J. F., Sokolov, I., Moll, N., Salis, G., Fuhrer, A., Ganzhorn, M., Egger, D. J., Troyer, M., Mezzacapo, A., et al. (2018) · Physical Review A · doi:10.1103/physreva.98.022322 · Cited by 363

Even More Efficient Quantum Computations of Chemistry Through Tensor Hypercontraction

Lee, J., Berry, D. W., Gidney, C., Huggins, W. J., McClean, J. R., Wiebe, N., & Babbush, R. (2021) · PRX Quantum · doi:10.1103/prxquantum.2.030305 · Cited by 304

PSI3: An open‐source Ab Initio electronic structure package

Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., Brown, S. T., Janssen, C. L., Seidl, E. T., Kenny, J. P., et al. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20573 · Cited by 271

Quantitative quantum chemistry

Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255

Structure and vibrational spectra of carbon clusters Cn (n = 2–10, 12, 14, 16, 18) using density functional theory including exact exchange contributions

M.L. Martin, J., El-Yazal, J., & François, J.-P. (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(95)00801-a · Cited by 198

Hydration of the fluoride anion: structures and absolute hydration free energy from first-principles electronic structure calculations

Zhan, C.-G., & Dixon, D. A. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp0311512 · Cited by 191

Structure and Vibrations of Small Carbon Clusters from Coupled-Cluster Calculations

Martin, J. M. L., & Taylor, P. R. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp952471r · Cited by 171

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Sokolov, I. O., Barkoutsos, P. K., Ollitrault, P. J., Greenberg, D., Rice, J., Pistoia, M., & Tavernelli, I. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5141835 · Cited by 164

Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better

Evangelista, F. A. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3598471 · Cited by 135

Orbital optimized unitary coupled cluster theory for quantum computer

Mizukami, W., Mitarai, K., Nakagawa, Y. O., Yamamoto, T., Yan, T., & Ohnishi, Y.-Y. (2020) · Physical Review Research · doi:10.1103/physrevresearch.2.033421 · Cited by 116

Measurements as a roadblock to near-term practical quantum advantage in chemistry: resource analysis

Gonthier, J. F., Radin, M. D., Buda, C., Doskocil, E. J., Abuan, C. M., & Romero, J. (2022) · Physical Review Research · doi:10.1103/physrevresearch.4.033154 · Cited by 120

Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, L., Antalík, A., Brabec, J., Neese, F., Legeza, Ö., & Pittner, J. (2016) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.6b01908 · Cited by 102

Ring currents in six-membered heterocycles: the diazaborinines (CH)2B2N2

Cernusak, I., Fowler, P. W., & Steiner, E. (2000) · Molecular Physics · doi:10.1080/00268970050032792 · Cited by 81

Prospects of quantum computing for molecular sciences

Liu, H., Low, G. H., Steiger, D. S., Häner, T., Reiher, M., & Troyer, M. (2022) · Materials Theory · doi:10.1186/s41313-021-00039-z · Cited by 73

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Claudino, D., Wright, J., McCaskey, A. J., & Humble, T. S. (2020) · Frontiers in Chemistry · doi:10.3389/fchem.2020.606863 · Cited by 52

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Thøgersen, L., & Olsen, J. (2004) · Chemical Physics Letters · doi:10.1016/j.cplett.2004.06.001 · Cited by 49

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The electronic and molecular structure of carbon clusters: C8 and C10

Parasuk, V., & Alml�f, J. (1992) · Theoretica Chimica Acta · doi:10.1007/bf01132831 · Cited by 43

The molecular structure of C6: A theoretical investigation

Hutter, J., & Lüthi, H. P. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467661 · Cited by 43

Ab initio study of the molecules BC and B2C

Martin, J. M. L., & Taylor, P. R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466704 · Cited by 40

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Suárez, D., Rayón, V. M., Díaz, N., & Valdés, H. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp205101z · Cited by 11