Quantitative quantum chemistry

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,693

Molecular Spectra and Molecular Structure

Huber, K. P., & Herzberg, G. (1979) · Springer eBooks · doi:10.1007/978-1-4757-0961-2 · Cited by 16,156

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

Kendall, R. A., Dunning, T. H., & Harrison, R. J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462569 · Cited by 15,625

Dynamical Theory of Crystal Lattices

Born, M., Huang, K., & Lax, M. (1955) · American Journal of Physics · doi:10.1119/1.1934059 · Cited by 10,633

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

Woon, D. E., & Dunning, T. H. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464303 · Cited by 9,588

A fifth-order perturbation comparison of electron correlation theories

Raghavachari, K., Trucks, G. W., Pople, J. A., & Head‐Gordon, M. (1989) · Chemical Physics Letters · doi:10.1016/s0009-2614(89)87395-6 · Cited by 8,511

A full coupled-cluster singles and doubles model: The inclusion of disconnected triples

Purvis, G. D., & Bartlett, R. J. (1982) · The Journal of Chemical Physics · doi:10.1063/1.443164 · Cited by 6,523

Quadratic configuration interaction. A general technique for determining electron correlation energies

Pople, J. A., Head‐Gordon, M., & Raghavachari, K. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453520 · Cited by 4,546

Relativistic regular two-component Hamiltonians

van Lenthe, E., Baerends, E. J., & Snijders, J. G. (1993) · The Journal of Chemical Physics · doi:10.1063/1.466059 · Cited by 4,384

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

Löwdin, P. (1955) · Physical Review · doi:10.1103/physrev.97.1474 · Cited by 3,628

Molecular geometry of OC⋅⋅⋅AgI determined by broadband rotational spectroscopy and ab initio calculations

Stephens, S. L., Mizukami, W., Tew, D. P., Walker, N. R., & Legon, A. C. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3683221 · Cited by 32

Relativistic Calculations of Nuclear Magnetic Resonance Parameters

Repiský, M., Komorovský, S., Bast, R., & Ruud, K. (2016) · Royal Society of Chemistry eBooks · doi:10.1039/9781782623816-00267 · Cited by 32

Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory

Townsend, J., Kirkland, J. K., & Vogiatzis, K. D. (2018) · Elsevier eBooks · doi:10.1016/b978-0-12-813651-5.00003-6 · Cited by 36

Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database

Mehta, N., & Martin, J. M. L. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00426 · Cited by 32

An adaptive coupled-cluster theory: @CC approach

Lyakh, D. I., & Bartlett, R. J. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3515476 · Cited by 32

Accurate ab initio ro-vibronic spectroscopy of the $\tilde X^2 \Pi$X2Π CCN radical using explicitly correlated methods

Hill, J. G., Mitrushchenkov, A. O., Yousaf, K. E., & Peterson, K. A. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3647311 · Cited by 32

Accuracy Comparison of Generalized Born Models in the Calculation of Electrostatic Binding Free Energies

Izadi, S., Harris, R. C., Fenley, M. O., & Onufriev, A. V. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00886 · Cited by 32

Theoretical study of the C− 4S3/2o and 2D3/2,5/2o bound states and C ground configuration: Fine and hyperfine structures, isotope shifts, and transition probabilities

Carette, T., & Godefroid, M. (2011) · Physical Review A · doi:10.1103/physreva.83.062505 · Cited by 31

Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F)

Bakowies, D. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp9027782 · Cited by 31

Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory

Vogiatzis, K. D., Haunschild, R., & Klopper, W. (2014) · Theoretical Chemistry Accounts · doi:10.1007/s00214-014-1446-0 · Cited by 30

The story of NCN as a key species in prompt-NO formation

Lamoureux, N., Desgroux, P., Olzmann, M., & Friedrichs, G. (2021) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2021.100940 · Cited by 30

The Effects of Computational Modeling Errors on the Estimation of Statistical Mechanical Variables

Faver, J. C., Yang, W. Y., & Merz, K. M. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300024z · Cited by 29

SVECV ‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers

Ventura, O. N., Kieninger, M., Katz, A., Vega-Teijido, M. A., Segovia, M. E., & Irving, K. (2021) · International Journal of Quantum Chemistry · doi:10.1002/qua.26745 · Cited by 28

Probing charge density in materials with atomic resolution in real space

Addiego, C., Gao, W., Huyan, H., & Pan, X. Q. (2022) · Nature Reviews Physics · doi:10.1038/s42254-022-00541-4 · Cited by 28

H3N⋯Ag–Cl: Synthesis in a supersonic jet and characterisation by rotational spectroscopy

Mikhailov, V. A., Tew, D. P., Walker, N. R., & Legon, A. C. (2010) · Chemical Physics Letters · doi:10.1016/j.cplett.2010.08.069 · Cited by 28

Explicitly-correlated Gaussian geminals in electronic structure calculations

Szalewicz, K., & Jeziorski, B. (2010) · Molecular Physics · doi:10.1080/00268976.2010.522206 · Cited by 27

Chapter 6 Explicitly Correlated Coupled-Cluster Methods

Shiozaki, T., Valeev, E. F., & Hirata, S. (2009) · Annual reports in computational chemistry · doi:10.1016/s1574-1400(09)00506-4 · Cited by 27

Inversion and rotation processes involving non-planar aromatic compounds catalyzed by extended polycyclic aromatic hydrocarbons

Karton, A. (2014) · Chemical Physics Letters · doi:10.1016/j.cplett.2014.09.032 · Cited by 27

Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective

Karton, A., & Chan, B. (2021) · Journal of Chemical & Engineering Data · doi:10.1021/acs.jced.1c00256 · Cited by 26

Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?

Yu, L., Sarrami, F., O’Reilly, R. J., & Karton, A. (2015) · Molecular Physics · doi:10.1080/00268976.2015.1081418 · Cited by 26

Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2

Pelá, R. R., Vona, C., Lübeck, S., Alex, B., Oliva, I. G., & Draxl, C. (2024) · npj Computational Materials · doi:10.1038/s41524-024-01253-2 · Cited by 30

The Road to Affordable Accuracy beyond Small Molecules: From Energetics toward Molecular Structures

Barone, V., Crisci, L., & Lazzari, F. (2025) · Accounts of Chemical Research · doi:10.1021/acs.accounts.5c00718 · Cited by 26

Theoretical study of structure and physical properties of (Al2O3)nclusters

Sharipov, A. S., Loukhovitski, B. I., & Starik, A. M. (2013) · Physica Scripta · doi:10.1088/0031-8949/88/05/058307 · Cited by 25

Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives

Yost, S. R., & Head‐Gordon, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00697 · Cited by 25

Tensor representation techniques in post-Hartree–Fock methods: matrix product state tensor format

Benedikt, U., Auer, H., Espig, M., Hackbusch, W., & Auer, A. A. (2013) · Molecular Physics · doi:10.1080/00268976.2013.798433 · Cited by 25

Post-CCSD(T) contributions to total atomization energies in multireference systems

Karton, A. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5036795 · Cited by 25

Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference molecule

Karton, A. (2019) · Chemical Physics Letters · doi:10.1016/j.cplett.2019.136810 · Cited by 26

Interference-corrected explicitly-correlated second-order perturbation theory

Vogiatzis, K. D., Barnes, E. C., & Klopper, W. (2010) · Chemical Physics Letters · doi:10.1016/j.cplett.2010.12.065 · Cited by 25

The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry

Miháliková, I., Pivoluska, M., Plesch, M., Friák, M., Nagaj, D., & Šob, M. (2022) · Nanomaterials · doi:10.3390/nano12020243 · Cited by 25

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level

Sahu, N., & Gadre, S. R. (2015) · The Journal of Chemical Physics · doi:10.1063/1.4905004 · Cited by 24

An assessment of theoretical procedures forπ-conjugation stabilisation energies in enones

Yu, L., Sarrami, F., Karton, A., & O’Reilly, R. J. (2014) · Molecular Physics · doi:10.1080/00268976.2014.986238 · Cited by 24

Prediction of Thermochemical Properties for Gaseous Ammonia Oxide

Wang, Q., & Mannan, M. S. (2010) · Journal of Chemical & Engineering Data · doi:10.1021/je1006899 · Cited by 24

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

Sodt, A. J., Mei, Y., König, G., Tao, P., Steele, R. P., Brooks, B. R., & Shao, Y. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp5072296 · Cited by 24

The rotation–vibration spectrum of methyl fluoride from first principles

Owens, A., Yachmenev, A., Küpper, J., Yurchenko, S. N., & Thiel, W. (2018) · Physical Chemistry Chemical Physics · doi:10.1039/c8cp01721b · Cited by 23

Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

Sirirak, J., Lawan, N., van der Kamp, M. W., Harvey, J. N., & Mulholland, A. J. (2020) · PeerJ Physical Chemistry · doi:10.7717/peerj-pchem.8 · Cited by 23

Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals

Hirata, S., Keçeli, M., Ohnishi, Y., Sode, O., & Yagi, K. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032511-143718 · Cited by 23

Prediction of Vibrational Spectra from Ab Initio Theory

Breidung, J., & Thiel, W. (2011) · doi:10.1002/9780470749593.hrs009 · Cited by 23

Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics

Liu, X., Spiekermann, K., Menon, A., Green, W. H., & Head‐Gordon, M. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp01181g · Cited by 25

The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics

Wilson, A. K., DeYonker, N. J., & Cundari, T. R. (2009) · Progress in theoretical chemistry and physics · doi:10.1007/978-90-481-2596-8_9 · Cited by 19

Diagonal Born–Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16 O 3 , 17 O 3 and 18 O 3 isotopologues

Tajti, A., Szalay, P. G., Kochanov, R. V., & Tyuterev, V. G. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp02457k · Cited by 19

Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks

Barone, V., Grande, S. D., & Puzzarini, C. (2023) · Molecules · doi:10.3390/molecules28020913 · Cited by 18

Assessment of Density Functional Theory for Thermochemical Approaches Based on Bond Separation Reactions

Bakowies, D. (2012) · The Journal of Physical Chemistry A · doi:10.1021/jp310735h · Cited by 18

Rate Coefficients of the Cl + CH3C(O)OCH3 → HCl + CH3C(O)OCH2 Reaction at Different Temperatures Calculated by Transition-State Theory with ab Initio and Density Functional Theory Reaction Paths

Chow, R., Ng, M., Mok, D. K., Lee, E. P. F., & Dyke, J. M. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp5000864 · Cited by 18

Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods

Kahn, K., Kirtman, B., Noga, J., & Ten‐no, S. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3464837 · Cited by 18

Optical Rotation and Intrinsic Optical Activity

Vaccaro, P. H. (2011) · doi:10.1002/9781118120187.ch11 · Cited by 18

Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods

Barone, V., & Fusè, M. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c01174 · Cited by 17

Reliable DFT-based estimates of cohesive energies of organic solids: The anthracene crystal

Sancho-Garcı́a, J. C., & Olivier, Y. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4766933 · Cited by 17

The enthalpies of formation of AsXn molecules, where X = H, F or Cl, and n = 1, 2 or 3, by RCCSD(T) and UCCSD(T)-F12x calculations

Mok, D. K., Lee, E. P. F., Chau, F., & Dyke, J. M. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp20490d · Cited by 17

Thermochemistry of Guanine Tautomers Re-Examined by Means of High-Level CCSD(T) Composite Ab Initio Methods*

Karton, A. (2019) · Australian Journal of Chemistry · doi:10.1071/ch19276 · Cited by 16

Two electrons in a cylindrical box: An exact configuration-interaction solution

Ryabinkin, I. G., & Staroverov, V. N. (2010) · Physical Review A · doi:10.1103/physreva.81.032509 · Cited by 16

The effect of spatial confinement on the noble-gas HArF molecule: structure and electric properties

Kozłowska, J., & Bartkowiak, W. (2014) · Chemical Physics · doi:10.1016/j.chemphys.2014.07.008 · Cited by 16

Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effects

Lang, J., Garberoglio, G., Przybytek, M., Jeziorska, M., & Jeziorski, B. (2023) · Physical Chemistry Chemical Physics · doi:10.1039/d3cp01794j · Cited by 15

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

Spackman, P. R., & Karton, A. (2015) · AIP Advances · doi:10.1063/1.4921697 · Cited by 15

Energetics of naphthynes — Performance of reduced multi-reference coupled-cluster methods for diradicals

Li, X., & Paldus, J. (2009) · Canadian Journal of Chemistry · doi:10.1139/v09-029 · Cited by 15

Shortcuts to adiabaticity assisted by counterdiabatic Born–Oppenheimer dynamics

Duncan, C. W., & del Campo, A. (2018) · New Journal of Physics · doi:10.1088/1367-2630/aad437 · Cited by 16

The LDA-1/2 Method Applied to Atoms and Molecules

Pelá, R. R., Guļāns, A., & Draxl, C. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00518 · Cited by 14

How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes?

Karton, A. (2015) · Chemical Physics Letters · doi:10.1016/j.cplett.2015.12.048 · Cited by 14

Uncertainty Quantification for In Silico Chemistry

Frömbgen, T., Surzhikova, E., Dölz, J., Proppe, J., Kirchner, B., & Jacob, C. R. (2026) · Chemical Reviews · doi:10.1021/acs.chemrev.5c00931 · Cited by 18

Nonunitary projective transcorrelation theory inspired by the F12 ansatz

Ten‐no, S. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0175337 · Cited by 14

Spin coupling is all you need: Encoding strong electron correlation in molecules on quantum computers

Marti-Dafcik, D., Burton, H. G. A., & Tew, D. P. (2025) · Physical Review Research · doi:10.1103/physrevresearch.7.013191 · Cited by 20

Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energies

Karton, A., & Chan, B. (2022) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2022.113874 · Cited by 13

Independent amplitude approximations in coupled cluster valence bond theory: Incorporation of 3-electron-pair correlation and application to spin frustration in the low-lying excited states of a ferredoxin-type tetrametallic iron-sulfur cluster

Small, D. W., & Head‐Gordon, M. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5046318 · Cited by 13

σ-Donation and π-Backdonation Effects in Dative Bonds of Main-Group Elements

Smith, B. A., & Vogiatzis, K. D. (2021) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.1c05956 · Cited by 13

Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins

Sahu, N., Khire, S. S., & Gadre, S. R. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0149572 · Cited by 12

Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level

Höfener, S., Hättig, C., & Klopper, W. (2010) · Zeitschrift für Physikalische Chemie · doi:10.1524/zpch.2010.6132 · Cited by 12

Ground-State Energy Estimation on Current Quantum Hardware through the Variational Quantum Eigensolver: A Practical Study

Belaloui, N. E., Tounsi, A., Khamadja, A. R., Louamri, M. M., Benslama, A., Bernal, D. E., & Rouabah, M. T. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01657 · Cited by 23

Dispersion Energy of Symmetry-Adapted Perturbation Theory from the Explicitly Correlated F12 Approach

Przybytek, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00470 · Cited by 11

Three decades of quantum science: how quantum chemistry transformed thermochemical database generation for benchmarking DFT and machine learning

Karton, A. (2025) · Australian Journal of Chemistry · doi:10.1071/ch24130 · Cited by 10

State-specific multireference coupled-cluster theory of molecular electronic excited states

Ivanov, V. V., Lyakh, D. I., & Adamowicz, L. (2011) · Annual Reports Section C (Physical Chemistry) · doi:10.1039/c1pc90007b · Cited by 10

Exploring Structures and Energetics of Large OCS Clusters by Correlated Methods

Sahu, N., Singh, G., & Gadre, S. R. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp408311c · Cited by 10

Theoretical approach to the conformational analysis of heteroaromatic dimers: 2-(2-Thienyl)pyrrole, 2-(2-thienyl)furan, and 2-(2-furyl)pyrrole

Sancho-Garcı́a, J. C., & Karpfen, A. (2009) · Chemical Physics Letters · doi:10.1016/j.cplett.2009.03.067 · Cited by 10

Benchmark Accuracy in Thermochemistry, Kinetics, and Noncovalent Interactions

Karton, A. (2023) · Elsevier eBooks · doi:10.1016/b978-0-12-821978-2.00129-x · Cited by 10

DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline

Barone, V., Uribe, L., Grande, S. D., Lazzari, F., & Mendolicchio, M. (2023) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.3c04227 · Cited by 9

Ab initio calculations on the X B21 and A A21 states of AsH2, and Franck–Condon simulation, including anharmonicity, of the A(,,)-X single vibronic level emission spectrum of AsH2

Lee, E. P. F., Mok, D. K., Chau, F., & Dyke, J. M. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442748 · Cited by 9

Gas-phase basicity of several common MALDI matrices measured by a simple experimental approach

Barylyuk, K. V., Fritsche, L., Balabin, R. M., Nieckarz, R. J., & Zenobi, R. (2012) · RSC Advances · doi:10.1039/c1ra01117k · Cited by 9

Simulation of the single-vibronic-level emission spectrum of HPS

Mok, D. K., Lee, E. P. F., Chau, F., & Dyke, J. M. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4875806 · Cited by 9

Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers

Nogueira, J. J., Sánchez‐Coronilla, A., Marques, J. M. C., Hase, W. L., Martı́nez-Núñez, E., & Vázquez, S. A. (2011) · Chemical Physics · doi:10.1016/j.chemphys.2011.02.014 · Cited by 9

Shortcut to chemically accurate quantum computing via density-based basis-set correction

Traoré, D., Adjoua, O., Feniou, C., Lygatsika, I.-M., Maday, Y., Posenitskiy, E., Hammernik, K., Peruzzo, A., Toulouse, J., Giner, E., et al. (2024) · Communications Chemistry · doi:10.1038/s42004-024-01348-3 · Cited by 10

Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems

Wang, Z., Shi, T., Luo, W., Kulik, H. J., Liu, Y., Li, X. S., & Head‐Gordon, M. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5c00534 · Cited by 8

Tightening the Screws: The Importance of Tight d Functions in Coupled-Cluster Calculations up to the CCSDT(Q) Level

Karton, A. (2022) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.2c06522 · Cited by 8

Collision-induced three-body polarizability of helium

Lang, J., Przybytek, M., Lesiuk, M., & Jeziorski, B. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0137879 · Cited by 8

Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms

Salta, Z., Schaefer, T., Tasinato, N., Kieninger, M., Katz, A., Herrmann, H., & Ventura, O. N. (2024) · Journal of Molecular Modeling · doi:10.1007/s00894-024-06058-0 · Cited by 8

Understanding Packing Patterns in Crystals by Analysis of Small Aggregates: A Case Study of CS2

Singh, G., Verma, R. P., & Gadre, S. R. (2015) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.5b08003 · Cited by 8

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds

Bao, J. L., Welch, B. K., Ulusoy, I. S., Zhang, X., Xu, X., Wilson, A. K., & Truhlar, D. G. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c06519 · Cited by 8

Evaluating Cost and Accuracy in Two-Point Complete Basis Set Extrapolation Schemes Using Efficient Diffuse Basis Sets

Parameswaran, A. M., Fernández‐Ramos, A., & Truhlar, D. G. (2024) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.4c04710 · Cited by 7

Multireference Coupled‐Cluster Theory: The Internally Contracted Route

Adam, R. G., Waigum, A., & Köhn, A. (2025) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.70023 · Cited by 7

Ab initio potential-energy curves, scattering lengths, and rovibrational levels of the He2+ molecular ion in excited electronic states

Gȩbala, J., Przybytek, M., Gronowski, M., & Tomza, M. (2023) · Physical Review A · doi:10.1103/physreva.108.052821 · Cited by 7

Accurate structures and spectroscopic parameters of α,α-dialkylated α-amino acids in the gas-phase: a joint venture of DFT and wave-function composite methods

Barone, V. (2023) · Physical Chemistry Chemical Physics · doi:10.1039/d3cp02503a · Cited by 7

Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions

Pham, H. Q., Ouyang, R., & Lv, D. (2024) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00769 · Cited by 7

Infinite‐order functional for nonlinear parameters optimization in explicitly correlated coupled cluster theory

Przybytek, M., Jeziorski, B., & Szalewicz, K. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.22214 · Cited by 7

Thermodynamic data of known volatile organic compounds (VOCs) in Rosmarinus officinalis : Implications for forest fire modeling

Osmont, A., Chetehouna, K., Chaumeix, N., DeYonker, N. J., & Catoire, L. (2015) · Computational and Theoretical Chemistry · doi:10.1016/j.comptc.2015.09.008 · Cited by 7

Simplified Wave Function Models in Thermochemical Protocols Based on Bond Separation Reactions

Bakowies, D. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp510249v · Cited by 7

Computational Design of Peptide-Based Binders to Therapeutic Targets

Mulligan, V. K., & Hosseinzadeh, P. (2022) · ACS symposium series · doi:10.1021/bk-2022-1417.ch003 · Cited by 7

Accurate Interaction Energies of CO2 with the 20 Naturally Occurring Amino Acids

Sylvanus, A. G., & Vogiatzis, K. D. (2023) · ChemPhysChem · doi:10.1002/cphc.202300027 · Cited by 6

Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm

Qin, X., & Hirata, S. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0164326 · Cited by 6

Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods

Kroeger, A. A., & Karton, A. (2019) · Structural Chemistry · doi:10.1007/s11224-019-01352-7 · Cited by 6

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Published online in Wiley InterScience (www.interscience.wiley.com). DOI: 10.1002/poc.841 Review Commentary

(2004)

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