Publications

43) A. E. Doran and S. Hirata, “Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling”, The Journal of Chemical Physics 153 (10), pp. 104112 (2020); DOI:110.1063/5.0020583

42) A. E. Doran and S. Hirata, “Convergence acceleration of Monte Carlo many-body perturbation methods by using many control variates”, The Journal of Chemical Physics 153 (9), pp. 094108 (2020); DOI:10.1063/5.0020584

41) C. E. Hoyer and X. Li, "Relativistic two-component projection-based quantum embedding for open-shell systems", The Journal of Chemical Physics 153, pp. 094113 (2020); DOI:10.1063/5.0012433

40) D. Tzeli, I. Karapetsas, "Quadruple Bonding in the Ground and Low-Lying Excited States of the Diatomic Molecules TcN, RuC, RhB, and PdBe", The Journal of Physical Chemistry A 124, pp. 6667-6681 (2020); DOI:10.1021/acs.jpca.0c03208

39) C. Paşcu Moca, W. Izumida, B. Dóra, Ö. Legeza, J. K. Asbóth, and G. Zaránd, "Topologically Protected Correlated End Spin Formation in Carbon Nanotubes", Physical Review Letters 125, 056401 (2020); DOI:10.1103/PhysRevLett.125.056401

38) F. D. Vila, J. J. Rehr, J. J. Kas, K. Kowalski, B. Peng, Real-time coupled-cluster approach for the cumulant Green's function, arXiv preprint (2020); arXiv:2006:07477

37) A. Antalík, D. Nachtigallová, Ra. Lo, M. Matoušek, J. Lang, Ö. Legeza, J. Pittner, P. Hobza, L. Veis, “Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study”, Physical Chemistry Chemical Physics 22, pp. 17033-17037 (2020); DOI:10.1039/D0CP03086D

36) S. Hirata and P. K. Jha, Finite-temperature many-body perturbation theory in the grand canonical ensemble”, The Journal of Chemical Physics 153, pp. 014103 (2020); DOI:10.1063/5.0009679

35) J. Brabec, J. Brandejs, K. Kowalski, S. Xantheas, Ö. Legeza, L. Veis,Massively parallel quantum chemical density matrix renormalization group method, arXiv preprint (2020); arXiv:2001.04890

34) J. S. Jestilä, J. K. Denton, E. H. Perez, T. Khuu, E. Aprà, S. S. Xantheas, M. A. Johnson, E. Uggerud, “Characterization of the Alkali Metal Oxalates (MC2O4) and their formation by CO2 reduction via the Alkali Metal Carbonites (MCO2)”, Physical Chemistry Chemical Physics 22, pp. 7460-7473, (2020); DOI:10.1039/D0CP00547A

33) L. T. Xu and T. H. Dunning, Jr., “Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene, and Acetylene,” Journal of Physical Chemistry A 124, pp. 204-214 (2020); DOI:10.1021/acs.jpca.9b11054

32) L. T. Xu, D. L. Cooper, and T. H. Dunning, Jr., “Resolving a Puzzling Anomaly in the Spin-Coupled Generalized Valence Bond Description of Benzene,” Journal of Computational Chemistry 41, pp. 1421-1426 (2020); DOI:10.1002/jcc.26185

31) L. T. Xu and T. H. Dunning, Jr., "The Nature of the Chemical Bond and the Role of Non-Dynamical and Dynamical Correlation in Be2,” Journal of Chemical Physics 152, pp. 214111 (2020); DOI:10.1063/5.0010068

30) J. Brandejs, J. Visnak, L. Veis, M. Mate, O. Legeza and J. Pittner, "Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain", J. Chem. Phys. 152, pp. 174107 (2020); DOI:10.1063/1.5144974

29) X. Li, N. Govind, C. Isborn, A. E. DePrince III, K. Lopata, “Real-Time Time-Dependent Electronic Structure Theory”, Chem. Rev. 120, (2020) DOI:10.1021/acs.chemrev.0c00223

28) J. A. Scher, N. Govind, A. Chakraborty. "Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots." J. Phys. Chem. Lett. 11, 3, 986 (2020); DOI:10.1021/acs.jpclett.9b03103

27) S. Hirata, "The low-temperature catastrophe of quantum field theory for thermodynamics", arXiv preprint (2020); arXiv:2006:00078

26) M. Tzavala, J. J. Kas, L. Reining, J. J. Rehr, "Non-linear response in the cumulant expansion for core hole photoemission", Physical Review Research 2, pp. 033147 (2020); DOI:10.1103/PhysRevResearch.2.033147

25) E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski et al, "NWChem: Past, present, and future", The Journal of Chemical Physics 152, pp 184102 (2020); DOI:10.1063/5.0004997

24) J. J. Rehr, F. D. Vila, J. J. Kas, N. Y. Hirshberg, K. Kowalski, B. Peng, "Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra", The Journal of Chemical Physics 152, pp. 174113  (2020); DOI:10.1063/5.0004865

23) B. Peng, K. Kowalski, A. Panyala, S. Krishnamoorthy, "Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments", The Journal of Chemical Physics 152, pp 011101 (2020); DOI:10.1063/1.5138658

22) A. Shee and D. Zgid, "Coupled Cluster as an Impurity Solver for Green’s Function Embedding Methods", Journal of Chemical Theory and Computation 15, pp 6010-6024 ( 2019); DOI:10.1021/acs.jctc.9b00603

21) A. E. Doran and So Hirata,  "Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy", Journal of Chemical Theory and Computation 15, pp. 6097-6110 (2019); DOI:10.1021/acs.jctc.9b00693

20) P. K. Jha and S. Hirata, "Finite-temperature many-body perturbation theory in the canonical ensemble" Physical Review E 101, pp 022106  (2019), DOI:10.1103/PhysRevE.101.022106

19) L. N. Koulias, D. B. Williams-Young, D. R. Nascimento, A. E. DePrince III, X. Li, "Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster", Journal of Chemical Theory and Computation 15, 6617–6624 (2019); DOI:10.1021/acs.jctc.9b00729

18) A. E. Doran, S. Hirata, "Monte Carlo Second- and Third-Order Many-Body Green’s Function Methods with Frequency-Dependent, Nondiagonal Self-Energy", Journal of Chemical Theory and Computation 15, pp 6097−6110 (2019); DOI:10.1021/acs.jctc.9b00693

17) S. Hirata and P. K. Jha, "Chapter Two - Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons”, Annual Reports in Computational Chemistry 15, pp 17–37 (2019);    DOI:10.1016/bs.arcc.2019.08.003

16) P. K. Jha and S. Hirata, “Chapter One - Numerical evidence invalidating finite-temperature many-body perturbation theory” Annual Reports in Computational Chemistry 15, pp 315 (2019); DOI:10.1016/bs.arcc.2019.08.002

15) B. Peng, R. van Beeumen, D. B. Williams-Young, K. Kowalski, C. Yang, "Approximate Green's Function Coupled Cluster Method Employing Effective Dimension Reduction" Journal of Chemical Theory and Computation 15(5), pp 3185-3196 (2019); DOI:10.1021/acs.jctc.9b00172

14) C. E. Hoyer , D. B. Williams-Young, C. Huang, and X. Li, "Embedding non-collinear two-component electronic structure in a collinear quantum environment" Journal of Chemical Physics 150, 174114 (2019); DOI:10.1063/1.5092628

13) L. T. Xu, J. V. K. Thompson, T. H. Dunning Jr., "Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XHn (n = 1–4)", Journal of Physical Chemistry A, 123 (12), pp 2401–2419 (2019); DOI:10.1021/acs.jpca.9b00376

12) M. Mayer, V. van Lessen, M. Rohdenburg, G.-L. Hou, Z. Yang, R. M. Exner, E. Aprà, V. A. Azov, S. Grabowsky, S. S. Xantheas, K. R. Asmis, X.-B. Wang, C. Jenne, J. Warneke, “Rational design of an argon-binding superelectrophilic anion”, Proceedings of the National Academy (USA) 116 (17), pp 8167-8172 (2019); DOI:10.1073/pnas.1820812116

11) E. Aprà, J. Warneke, S. S. Xantheas, X.-B. Wang, “A benchmark photoelectron spectroscopicy and theoretical study of the electronic stability of [B12H12]2-”, The Journal of Chemical Physics 150 (16), 164306 (2019); DOI:10.1063/1.5089510

10) J. Warneke, S. Z. Konieczka, G.-L. Hou, E. Aprà, C. Kerpen, F. Keppner, T. C. Schäfer, M. Deckert, Z. Yang, E. J. Bylaska, G. E. Johnson, J. Laskin, S. S. Xantheas, X.-B. Wang, M. Finze, “Properties of perhalogenated closo-B10 and closo-B11 multiply charged anions and a critical comparison with closo-B12in the gas and the condensed phase”, Physical Chemistry Chemical Physics 21 (11), pp 5903-5915 (2019); DOI:10.1039/C8CP05313H. Inside back cover

9) G. Liu, E. Miliordos, G. Liu, S. N. Ciborowski M. Tschurl, U. Boesl, U. Heiz, X. Zhang, S. S. Xantheas, and K. H. Bowen, “Water Activation by Single Metal-Atom Anions”, Communication to the Editor, The Journal of Chemical Physics 149 (22), 221101 (2018); DOI:10.1063/1.5050913

8) B. Peng and K. Kowalski, "Green's function coupled cluster formulations utilizing extended inner excitations", The Journal of Chemical Physics 149 (21), 214102 (2018); DOI:10.1063/1.5046529

7) K. Kowalski, J. Brabec, B. Peng, "Regularized and Renormalized Many-body Techniques for Describing Correlated Molecular Systems: A Coupled-Cluster Perspective", Annual Reports in Computational Chemistry, volume 14, 1st Edition, Elsevier, pp 3–45 (2018); DOI:10.1016/bs.arcc.2018.06.001

6) J. Zhang, “Origins of the enantioselectivity of a palladium catalyst with BINOL–phosphoric acid ligands”, Organic & Biomolecular Chemistry 16 (43), pp 80648071 (2018); https://doi.org/10.1039/C8OB02271B

5) C. M. Johnson, A. E. Doran, S. L. Ten-no, and S. Hirata, “Monte Carlo explicitly correlated many-body Green’s function theory”, The Journal of Chemical Physics 149 (17), 174112 (2018); DOI:10.1063/1.5054610

4) K. Blaziak, D. Tzeli, S. S. Xantheas and E. Uggerud, “The activation of carbon dioxide by first row transition metals (Sc – Zn)”, Physical Chemistry Chemical Physics 20 (39), pp 2549525505 (2018); DOI:10.1039/C8CP04231D

3) B. Peng and K. Kowalski, “Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems”, J. Chem. Theory Comput. 14 (8), pp 4335–4352 (2018); DOI:10.1021/acs.jctc.8b00313

2) K. Kowalski, “Properties of coupled-cluster equations originating in excitation sub-algebras”, The Journal of Chemical Physics 148 (9), 094104 (2018); DOI:10.1063/1.5010693

1) J. Warneke, G.-L. Hou, E. Aprà, C. Jenne, Z. Yang, Z. Qin, K. Kowalski, X.-B. Wang and S. S. Xantheas, “Electronic Structure and Stability of (B12X12)2- (X = F − At): A Combined Photoelectron Spectroscopic and Theoretical Study”, Journal of the American Chemical Society 139 (41), pp 14749–14756  (2017); DOI:10.1021/jacs.7b08598