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Toru Shiozaki, Ph.D. - Publications

Affiliations: 
Chemistry Northwestern University, Evanston, IL 
Area:
Theoretical chemistry
Website:
http://www.chemistry.northwestern.edu/faculty/toru-shiozaki.html
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48 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Iino T, Shiozaki T, Yanai T. Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations. The Journal of Chemical Physics. 158: 054107. PMID 36754810 DOI: 10.1063/5.0130636  0.329
2021 Shiozaki T, Vlaisavljevich B. Computational Spectroscopy of the Cr-Cr Bond in Coordination Complexes. Inorganic Chemistry. 60: 19219-19225. PMID 34883014 DOI: 10.1021/acs.inorgchem.1c03005  0.561
2020 Park JW, Al-Saadon R, MacLeod MK, Shiozaki T, Vlaisavljevich B. Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces. Chemical Reviews. PMID 32239929 DOI: 10.1021/Acs.Chemrev.9B00496  0.671
2020 Anderson RJ, Shiozaki T, Booth GH. Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework. The Journal of Chemical Physics. 152: 054101. PMID 32035465 DOI: 10.1063/1.5140086  0.381
2019 Park JW, Al-Saadon R, Strand NE, Shiozaki T. Imaginary Shift in CASPT2 Nuclear Gradient and Derivative Coupling Theory. Journal of Chemical Theory and Computation. PMID 31244126 DOI: 10.1021/Acs.Jctc.9B00368  0.409
2019 Al-Saadon R, Shiozaki T, Knizia G. Visualizing Complex-Valued Molecular Orbitals. The Journal of Physical Chemistry. A. PMID 30900892 DOI: 10.1021/Acs.Jpca.9B01134  0.656
2019 Reynolds RD, Shiozaki T. Zero-Field Splitting Parameters from Four-Component Relativistic Methods. Journal of Chemical Theory and Computation. PMID 30689942 DOI: 10.1021/Acs.Jctc.8B00910  0.394
2018 Reynolds RD, Yanai T, Shiozaki T. Large-scale relativistic complete active space self-consistent field with robust convergence. The Journal of Chemical Physics. 149: 014106. PMID 29981535 DOI: 10.1063/1.5036594  0.38
2018 Harsha G, Shiozaki T, Scuseria GE. On the difference between variational and unitary coupled cluster theories. The Journal of Chemical Physics. 148: 044107. PMID 29390817 DOI: 10.1063/1.5011033  0.389
2018 Le HA, Shiozaki T. Occupied-Orbital Fast Multipole Method for Efficient Exact Exchange Evaluation. Journal of Chemical Theory and Computation. PMID 29370522 DOI: 10.1021/Acs.Jctc.7B00880  0.348
2018 Park JW, Shiozaki T. On the accuracy of retinal protonated Schiff base models Molecular Physics. 116: 2583-2590. DOI: 10.1080/00268976.2018.1457807  0.321
2017 Weichman ML, Vlaisavljevich B, DeVine JA, Shuman NS, Ard SG, Shiozaki T, Neumark DM, Viggiano AA. Electronic structure of SmO and SmO- via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations. The Journal of Chemical Physics. 147: 234311. PMID 29272943 DOI: 10.1063/1.5008423  0.66
2017 Park JW, Shiozaki T. Analytical Derivative Coupling for Multistate CASPT2 Theory. Journal of Chemical Theory and Computation. PMID 28471661 DOI: 10.1021/Acs.Jctc.7B00018  0.435
2017 Shiozaki T. BAGEL : Brilliantly Advanced General Electronic‐structure Library Wires Computational Molecular Science. 8. DOI: 10.1002/Wcms.1331  0.358
2016 Shiozaki T, Yanai T. Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory. Journal of Chemical Theory and Computation. PMID 27479148 DOI: 10.1021/Acs.Jctc.6B00646  0.429
2016 Vlaisavljevich B, Shiozaki T. Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions. Journal of Chemical Theory and Computation. PMID 27388038 DOI: 10.1021/Acs.Jctc.6B00572  0.674
2016 Hirata S, Shiozaki T, Johnson CM, Talman JD. Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid Molecular Physics. 115: 510-525. DOI: 10.1080/00268976.2016.1199822  0.588
2016 Shiozaki T. An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry Molecular Physics. 115: 5-12. DOI: 10.1080/00268976.2016.1158423  0.325
2015 Kim I, Parker SM, Shiozaki T. Orbital Optimization in the Active Space Decomposition Model. Journal of Chemical Theory and Computation. 11: 3636-42. PMID 26574446 DOI: 10.1021/Acs.Jctc.5B00429  0.407
2015 Shiozaki T, Mizukami W. Relativistic Internally Contracted Multireference Electron Correlation Methods. Journal of Chemical Theory and Computation. 11: 4733-9. PMID 26574262 DOI: 10.1021/Acs.Jctc.5B00754  0.439
2015 MacLeod MK, Shiozaki T. Communication: automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory. The Journal of Chemical Physics. 142: 051103. PMID 25662628 DOI: 10.1063/1.4907717  0.434
2015 Bates JE, Shiozaki T. Fully relativistic complete active space self-consistent field for large molecules: quasi-second-order minimax optimization. The Journal of Chemical Physics. 142: 044112. PMID 25637974 DOI: 10.1063/1.4906344  0.638
2015 Reynolds RD, Shiozaki T. Fully relativistic self-consistent field under a magnetic field. Physical Chemistry Chemical Physics : Pccp. 17: 14280-3. PMID 25310527 DOI: 10.1039/C4Cp04027A  0.327
2014 Parker SM, Shiozaki T. Quasi-diabatic States from Active Space Decomposition. Journal of Chemical Theory and Computation. 10: 3738-44. PMID 26588519 DOI: 10.1021/Ct5004753  0.435
2014 Parker SM, Shiozaki T. Communication: Active space decomposition with multiple sites: density matrix renormalization group algorithm. The Journal of Chemical Physics. 141: 211102. PMID 25481122 DOI: 10.1063/1.4902991  0.362
2014 Parker SM, Seideman T, Ratner MA, Shiozaki T. Model Hamiltonian analysis of singlet fission from first principles Journal of Physical Chemistry C. 118: 12700-12705. DOI: 10.1021/Jp505082A  0.384
2013 Shiozaki T. Analytical Nuclear Gradients of Density-Fitted Dirac-Fock Theory with a 2-Spinor Basis. Journal of Chemical Theory and Computation. 9: 4300-3. PMID 26589149 DOI: 10.1021/Ct400719D  0.377
2013 Parker SM, Seideman T, Ratner MA, Shiozaki T. Communication: Active-space decomposition for molecular dimers. The Journal of Chemical Physics. 139: 021108. PMID 23862922 DOI: 10.1063/1.4813827  0.367
2013 Kelley MS, Shiozaki T. Large-scale Dirac-Fock-Breit method using density fitting and 2-spinor basis functions. The Journal of Chemical Physics. 138: 204113. PMID 23742460 DOI: 10.1063/1.4807612  0.435
2013 Shiozaki T. Communication: An efficient algorithm for evaluating the Breit and spin-spin coupling integrals. The Journal of Chemical Physics. 138: 111101. PMID 23534619 DOI: 10.1063/1.4795430  0.35
2013 Gy?rffy W, Shiozaki T, Knizia G, Werner HJ. Analytical energy gradients for second-order multireference perturbation theory using density fitting. The Journal of Chemical Physics. 138: 104104. PMID 23514462 DOI: 10.1063/1.4793737  0.745
2013 Shiozaki T, Woywod C, Werner HJ. Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method. Physical Chemistry Chemical Physics : Pccp. 15: 262-9. PMID 23160235 DOI: 10.1039/C2Cp43381H  0.583
2013 Shiozaki T, Werner HJ. Multireference explicitly correlated F12 theories Molecular Physics. 111: 607-630. DOI: 10.1080/00268976.2013.779393  0.558
2012 Yanai T, Shiozaki T. Canonical transcorrelated theory with projected Slater-type geminals. The Journal of Chemical Physics. 136: 084107. PMID 22380032 DOI: 10.1063/1.3688225  0.415
2011 Shiozaki T, Gyorffy W, Celani P, Werner HJ. Communication: extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients. The Journal of Chemical Physics. 135: 081106. PMID 21895152 DOI: 10.1063/1.3633329  0.594
2011 Shiozaki T, Werner HJ. Explicitly correlated multireference configuration interaction with multiple reference functions: avoided crossings and conical intersections. The Journal of Chemical Physics. 134: 184104. PMID 21568494 DOI: 10.1063/1.3587632  0.589
2011 Shiozaki T, Knizia G, Werner HJ. Explicitly correlated multireference configuration interaction: MRCI-F12. The Journal of Chemical Physics. 134: 034113. PMID 21261336 DOI: 10.1063/1.3528720  0.722
2010 Shiozaki T, Werner HJ. Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12. The Journal of Chemical Physics. 133: 141103. PMID 20949980 DOI: 10.1063/1.3489000  0.61
2010 Shiozaki T, Hirata S. Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems. The Journal of Chemical Physics. 132: 151101. PMID 20423161 DOI: 10.1063/1.3396079  0.611
2009 Shiozaki T, Valeev EF, Hirata S. Explicitly correlated combined coupled-cluster and perturbation methods. The Journal of Chemical Physics. 131: 044118. PMID 19655848 DOI: 10.1063/1.3193463  0.556
2009 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Higher-order explicitly correlated coupled-cluster methods. The Journal of Chemical Physics. 130: 054101. PMID 19206952 DOI: 10.1063/1.3068302  0.563
2009 Keceli M, Shiozaki T, Yagi K, Hirata S. Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3 Molecular Physics. 107: 1283-1301. DOI: 10.1080/00268970902889626  0.701
2009 Shiozaki T, Valeev EF, Hirata S. Chapter 6 Explicitly Correlated Coupled-Cluster Methods Annual Reports in Computational Chemistry. 5: 131-148. DOI: 10.1016/S1574-1400(09)00506-4  0.591
2009 Shiozaki T. Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature Chemical Physics Letters. 479: 160-164. DOI: 10.1016/J.Cplett.2009.07.108  0.366
2008 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. The Journal of Chemical Physics. 129: 071101. PMID 19044752 DOI: 10.1063/1.2967181  0.56
2008 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Equations of explicitly-correlated coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. 10: 3358-70. PMID 18535718 DOI: 10.1039/B803704N  0.535
2007 Shiozaki T, Hirao K, Hirata S. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states. The Journal of Chemical Physics. 126: 244106. PMID 17614536 DOI: 10.1063/1.2741262  0.571
2007 Shiozaki T, Hirata S. Grid-based numerical Hartree-Fock solutions of polyatomic molecules Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.040503  0.563
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