## PUBLICATIONS

### Original Papers

- "Towards near-exact solutions of molecular electronic structure: Full coupled-cluster reduction with a second-order perturbative correction"

E. Xu, M. Uejima. and S. L. Ten-no,

to appear (2020). https://arxiv.org/abs/2010.01850 - "Quadratically convergent self-consistent field of projected Hartree-Fock"

M. Uejima and S. L. Ten-no,*J. Chem. Phys.*,**153**164103 (2020). - "The ground state electronic energy of benzene"

J. J. Eriksen, T. A. Anderson, J. E. Deustua, K. Ghanem, D. Hait, M. R. Hoffmann, S. Lee, D. S. Levine, I. Magoulas, J. Shen, N. M. Tubman, K. B. Whaley, E. Xu, Y. Yao, N. Zhang, A. Alavi, G. K.-L. Chan, M. Head-Gordon, W. Liu, P. Piecuch, S. Sharma, S. L. Ten-no, C. J. Umrigar, J. Gauss,*J. Phys. Chem. Lett.*,**11**8922-8929 (2020). - "Third-order Epstein-Nesbet perturbative correction to the initiator approximation of configuration space quantum Monte Carlo"

B. Ladóczki, M. Uejima, and S. L. Ten-no,*J. Chem. Phys.*,**153**114112 (2020). - "Exact spin-projection made simple for quantum computation: a low-depth approach to strong correlation"

T. Tsuchimochi, Y. Mori, and S. L. Ten-no,*Phys. Rev. Research*, in press (2020). https://arxiv.org/abs/2004.12024 - "Second-order perturbation theory with spin-symmetry projected Hartree-Fock"

T. Tsuchimochi and S. L. Ten-no,*J. Chem. Theor. Comp.*,**15**6688-6702 (2019). - "Stochastic perturbation theory in a limited configuration space"

B. Ladóczki and S. L. Ten-no,*J. Chem. Phys.*,**151**114113 (2019). - "Effect of molecular orientational correlations on solvation free energy computed by reference interaction site model method"

S. Tanimoto, N. Yoshida, S. L. Ten-no, H. Nakano,*J. Chem. Inf. Model.*,**59**3770-3781 (2019). - "Extending spin-symmetry projected coupled-cluster to large model spaces using an iterative null-space projection technique"

T. Tsuchimochi and S. L. Ten-no,*J. Comput. Chem.*,**40**267-280 (2019).

(Keiji Morokuma memorial issue) - "Monte Carlo explicitly correlated many-body Green’s function theory"

C. M. Johnson, A. E. Doran, S. L. Ten-no, and S. Hirata,*J. Chem. Phys.*,**149**174112 (2018). - "Full coupled-cluster reduction for accurate description of strong electron correlation"

E. Xu, M. Uejima, and S. L. Ten-no,*Phys. Rev. Lett.*,**121** - "Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems"

T. Tsuchimochi and S. L. Ten-no,*J. Chem. Phys.*,**149**044109 (2018). - "Partially linearized external models of active-space coupled-cluster through connected hextuple excitations"

E. Xu and S. L. Ten-no,*J. Comput. Chem.*,**39**875-880 (2018). - "Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions"

S. L. Ten-no,*J. Chem. Phys.*,**147**244107 (2017). - "Bridging single- and multireference domains for electron correlation: spin-extended coupled electron pair approximation"

T. Tsuchimochi and S. Ten-no,*J. Chem. Theor. Comp.*,**13**1667-1681 (2017). - "Explicit correlation factors"

C. M. Johnson, S. Hirata, and S. Ten-no,*Chem. Phys. Lett.*,**683**247-252 (2017).

(Ahmed Zewail commemorative issue) - "Analytic energy gradient of projected Hartree-Fock within projection after variation"

M. Uejima and S. Ten-no,*J. Chem. Phys.*,**146**104106 (2017). - "Perspective: Explicitly correlated electronic structure theory for complex systems"

A. Grüneis, S. Hirata, Y.-y. Ohnishi, and S. Ten-no,*J. Chem. Phys.*,**146**080901 (2017). - "General technique for analytical derivatives of post-projected Hartree-Fock"

T. Tsuchimochi and S. Ten-no,*J. Chem. Phys.*,**146**074104 (2017). - "Explicitly correlated frequency-independent second-order Green's function for accurate ionization energies"

Y.-y. Ohnishi and S. Ten-no,,

J. Comput. Chem.**37**2447-2453 (2016). (Cover Image, Volume 37, Issue 27) - "Black-box description of electron correlation with spin-extended configuration interaction model: Implementation and assessment"

T. Tsuchimochi and S. Ten-no,*J. Chem. Theor. Comp.*,**12**1741-1759 (2016). (ACS Editor's choice 4 April 2016) - "Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures"

T. Tsuchimochi and S. Ten-no,

*J. Chem. Phys.*,**144**011101 (2016) (5 pages). - "A study of potential energy curves from the model space quantum Monte Carlo method"

Y. Ohtsuka and S. Ten-no,

*J. Chem. Phys.*,**143**214107 (2015) (8 pages). - "Massively parallel MP2-F12 calculations on the K computer"

Y.-y. Ohnishi, K. Ishimura, and S. Ten-no,

*Int. J. Quantum Chem.*,**115**333-341 (2015). - "Interaction energy of large molecules from restrained denominator MP2-F12"

Y.-y. Ohnishi, K. Ishimura, and S. Ten-no,

*J. Chem. Theor. Comp.*,**10**4857-4861 (2014). - "Alternative formulation of explicitly correlated third-order Møller-Plesset perturbation theory"

Y.-y. Ohnishi and S. Ten-no,

*Mol. Phys.*,**111**2516-2522 (2013).

(Kutzelnigg Festschrift) - "Stochastic determination of effective Hamiltonian for the full configuration interaction solution of quasi-degenerate electronic states"

S. Ten-no,

*J. Chem. Phys.*,**138**164126 (2013) (7 pages). - "Improved constrained optimization method for reaction-path determination in the generalized hybrid orbital quantum mechanical/molecular mechanical calculations"

J. Jung, S. Re, Y. Sugita, and S. Ten-no,

*J. Chem. Phys.*,**138**044106 (2013) (10 pages). - "Molecular dynamics simulation for infrared spectroscopy with intra-molecular forces from electronic properties of on-the-fly quantum chemical calculations"

S. Ueno, Y. Tanimura, and S. Ten-no,

*Int. J. Quantum Chem.*,**113**330-335 (2013). - "Communication: Explicitly correlated four-component relativistic second order Møller-Plesset perturbation theory"

S. Ten-no and D. Yamaki,

*J. Chem. Phys.*,**137**, 131101 (2012) (4 pages). - "Versatile supramolecular gelators that can harden water, organic solvents and ionic liquids"

N. Minakuchi, K. Hoe, D. Yamaki, S. Ten-no, K. Nakashima, M. Goto, M. Mizuhata, and T. Maruyama,

*Langmuir*,**28**9259-9266 (2012). - "A QM/MM-MD study on protein electronic properties: Circular dichroism spectra of oxytocin and insulin"

Y. Kitagawa, Y. Akinaga, Y. Kawashima, J. Jung, and S. Ten-no

*Chem. Phys.,***401**95-102 (2012).

(Recent Advances in Electron Correlation Methods and Applications in honor of Debashis Mukherjee) - "Explicitly correlated Mukherjee's state specific coupled cluster method: Development and pilot applications"

O. Demel, S. Kedžuch, M. Švaňa, S. Ten-no, J. Pittner, and J. Noga

*Phys. Chem. Chem. Phys.,***14**4753-4762 (2012). - "Explicitly correlated wave functions: summary and perspective"

S. Ten-no

*Theor. Chem. Acc.,***131**1070 (2012) (11 pages).

(the 50th year anniversary issue) - "Explicitly correlated electronic structure theory from R12/F12 ansätze"

S. Ten-no and J. Noga

*Wiley Interdisciplinary Reviews: Computational Molecular Science*,**2**114-125 (2012). - "MPI/OpenMP hybrid parallel implementation of second-order Møller-Plesset perturbation theory using numerical quadratures"

K. Ishimura and S. Ten-no

*Theor. Chem. Acc.***130**(2) 317-321 (2011).

(Festschrift for Shigeru Nagase) - "QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach"

Y. Akinaga, J. Jung, and S. Ten-no

*Phys. Chem. Chem. Phys.,***13**14490-14499 (2011). - "Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations"

S. Kedžuch, O. Demel, J. Pittner, S. Ten-no, and J. Noga

*Chem. Phys. Lett.*,**511**418-423 (2011). - "A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: Implementation for electronic excited states"

Y. Kawashima, H. Nakano, J. Jung, and S. Ten-no

*Phys. Chem. Chem. Phys.*,**13**11731-11738 (2011). - "Use of Brueckner orbitals in second-order approximate coupled-cluster with singles and doubles (CC2) model"

Y. Akinaga, Y. Kawashima, and S. Ten-no

*Chem. Phys. Lett.*,**506**276-281 (2011). - "Geometrically associative yet electronically dissociative character in the transition state of enzymatic reversible phosphorylation"

S. Re, T. Imai, J. Jung, S. Ten-no, and Y. Sugita

*J. Comput. Chem.*,**32**(2) 260-270 (2011). - "Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods"

K. Kahn, B. Kirtman, J. Noga, S. Ten-no

*J. Chem. Phys.*,**133**074106 (2010) (12pages). - "Assessment of free energy expressions in RISM integral equation theory: Theoretical prediction of partition coefficients revisited"

S. Ten-no, J. Jung, H. Chuman, and Y. Kawashima

*Mol. Phys.*,**108**(3-4) 0327-332 (2010).

(In Honor of Professor Hans-Joachim Werner's 60th birthday) - "Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method"

J. Jung, Y. Sugita, and S. Ten-no

*J. Chem. Phys.*,**132**084106 (2010) (6pages). - "Communication: Explicitly-correlated equation-of-motion coupled cluster method for ionized states"

D. Bokhan and S. Ten-no

*J. Chem. Phys.*,**132**021101 (2010) (4pages). - "Simple avoidance of Pauli repulsion errors in the generalized hybrid orbital (GHO) method"

J. Jung and S. Ten-no

*Chem. Phys. Lett.*,**484**(4-6) 344-348 (2010). - "A two-dimensional energy surface of the phosphoryl transfer reaction catalyzed by phosphoserine phosphatase"

S. Re, J. Jung, S. Ten-no, and Y. Sugita

*Chem. Phys. Lett.*,**480**(4-6) 284-288 (2009). - "Explicitly correlated second-order Møller-Plesset perturbation theory for unrestricted Hartree-Fock reference functions with exact satisfaction of cusp conditions"

D. Bokhan, S. Bernadotte, and S. Ten-no

*J. Chem. Phys.*,**131**084105 (2009) (7pages).

#### Nagoya

- "Intramolecular charge-transfer excitation energies from range-separated density functional using the Yukawa potential"

Y. Akinaga and S. Ten-no

*Int. J. Quantum Chem.,***109**(9) 1905-1914 (2009).

(In Honor of Professor Kimihiko Hirao) - "Implementation of the CCSD(T)(F12) method using numerical quadratures"

D. Bokhan, S. Bernadotte, and S. Ten-no

*Chem. Phys. Lett.*,**469**214-218 (2009). - "Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions"

Y. Akinaga and S. Ten-no

*Chem. Phys. Lett.*,**462**348-351 (2008) - "Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller-Plesset perturbation theories"

A. Takatsuka, S. Ten-no, and W. Hackbusch

*J. Chem. Phys.*,**129**044112 (2008) (4pages) - "Implementation of the CCSD(T)-F12 method using cusp conditions"

D. Bokhan, S. Ten-no, and J. Noga

*Phys. Chem. Chem. Phys.*,**10**, 3320-3326 (2008) - "Explicitly correlated coupled cluster F12 theory with single and double excitations"

J. Noga, S. Kedžuch, J. Šimunek, and S. Ten-no

*J. Chem. Phys.*,**128**, 174103 (2008) (10pages).

[Erratum:*J. Chem. Phys.*,**130**, 029901 (2009)] - "New implementation of a combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals"

J. Jung, C. H. Choi, Y. Sugita, and S. Ten-no

*J. Chem. Phys.*,**127**, 204102 (2007) (12pages) - "Basis set limits of the second order Møller-Plesset perturbation energies of water, methane, acetylene, ethylene and benzene"

D. Yamaki, H. Koch, and S. Ten-no

*J. Chem. Phys.*,**127**, 144104 (2007) (5pages) - "A simple F12 geminal correction in multi-reference perturbation theory"

S. Ten-no

*Chem. Phys. Lett.*,**447**175-179 (2007) - "New implementation of second-order Møller-Plesset perturbation theory with an analytic Slater-type geminal"

S. Ten-no

*J. Chem. Phys.*,**126**014108 - "R12 methods in explicitly correlated molecular electronic structure theory"

W. Klopper, F. R. Manby, S. Ten-no, and E. F. Valeev

*Int. Rev. Phys. Chem.*,**25**427-468 - "Comparative study on solvation free energy expressions in RISM integral equation theory"

K. Sato, H. Chuman, and S. Ten-no

*J. Phys. Chem. B*,**109**17290-17295 - "Initiation of explicitly correlated Slater-type geminal theory"

S. Ten-no

*Chem. Phys. Lett.*,**398**56-61 - "Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures"

S. Ten-no

*J. Chem. Phys.*,**121**117-129 - "Integral equation theory of distributed partial wave basis: application to molecular liquids"

A. Furuhama and S. Ten-no

*Chem. Phys. Lett*,**384**376-381 - "Density fitting for the decomposition of three-electron integrals in explicitly correlated electronic structure theory"

S. Ten-no and F. R. Manby,

*J. Chem. Phys*.,**119**5358-5363 (2003) - "Theoretical study of positronium atoms using frozen Gaussian-type geminals"

A. Takatsuka and S. Ten-no,

*Bull. Korean Chem. Soc*.,**24**859-863 (2003) - "Explicitly correlated second order perturbation theory with frozen Gaussian-type geminals"

S. Ten-no,

*Lecture Notes in Computer Science (Springer)*,**2660**152-158 (2003) - "The use of distributed partial wave basis for accurate atom-molecule statistical distributions"

A. Furuhama and S. Ten-no,

*J. Chem. Phys.*,**117**4087-4094 (2002) - "Application of the transcorrelated Hamiltonian to the linearized coupled cluster singles and doubles model"

O. Hino, Y. Tanimura, and S. Ten-no,

*Chem. Phys. Lett.***353**317-323 (2002) - "New transcorrelated method improving the feasibility of explicitly correlated calculations"

S. Ten-no and O. Hino,

*International Journal of Molecular Sciences***3**459-474 (2002)

In: S. Pal (Ed) Recent Advances in Coupled Cluster Theory - "Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian"

O. Hino, Y. Tanimura, and S. Ten-no,

*J. Chem. Phys.***115** - "Free energy of solvation for the reference interaction site model: critical comparison of expressions"

S. Ten-no,

*J. Chem. Phys.***115** - "Three-electron integral evaluation in the transcorrelated method using a frozen Gaussian geminal"

S. Ten-no,

*Chem. Phys*.*Lett.***330**175-179 (2000) - "A feasible transcorrelated method for electronic cusps using a frozen Gaussian geminal"

S. Ten-no,

*Chem. Phys*.*Lett.***330**169-174 (2000)

#### IMS Okazaki

- "Structures and electronic phases of the bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) clusters and κ-(BEDT-TTF) salts: a theoretical study based on ab initio molecular orbital methods"

Y. Imamura, S. Ten-no, K. Yonemitsu, and Y. Tanimura,

*J. Chem. Phys*.,**111**5986-5994 (1999) - "Communication: On the connection between the reference interaction site model integral equation theory and the partial wave expansion of the molecular Ornstein-Zernike equation"

S. Ten-no and S. Iwata,

*J. Chem. Phys*.,**111**4865-4868 (1999) - "Size-extensive calculations of static structure factors from the coupled cluster singles and doubles model"

N. Watanabe, S. Ten-no, S. Pal, S. Iwata, and Y. Udagawa,

*J. Chem. Phys.,***111**827-832 (1999) - "Structures and photoelectron spectroscopies of Si
_{2}C_{2}^{-}studied with ab initio multicanonical Monte Carlo simulation"

P. Bandyopadhyay, S. Ten-no, and S. Iwata,

*J. Phys. Chem.*A,**103**6442-6447 (1999) - "Ab initio MO studies of DCNQI molecules "

Y. Imamura, S. Ten-no, Y. Tanimura,

Synthetic Metals,**103**2099-2100 (1999) - "Solution of the three-dimensional RISM/HNC equations for SPC water by the modified method of direct inversion in the iterative subspace"

A. Kovalenko, S. Ten-no, and F. Hirata,

*J. Comput. Chem.,***20**928-936 (1999) - "Generalization of coupled-cluster response theory to multireference expansion spaces: application of the coupled-cluster singles and doubles effective Hamiltonian"

S. Ten-no, S. Iwata, S. Pal, and D. Mukherjee,

*Theor. Chem. Acc*.,**102**252-261 (1999).

(Kenichi Fukui memorial issue) - "Ab initio MO studies on electronic states of DCNQI molecules"

Y. Imamura, S. Ten-no, and Y. Tanimura,

*J. Phys. Chem*. B,**103**266-270 (1999) - "Ab initio Monte Carlo simulation using multicanonical algorithm: temperature dependence of the average structure of water dimer"

P. Bandyopadhyay, S. Ten-no and S. Iwata,

*Mol. Phys*.,**96**349-358 (1999) - "Theoretical study on electron correlation of 1-D (DCNQI)
_{2}M (M=Li, Ag) salts"

Y. Imamura, S. Ten-no, K. Yonemitsu, and Y. Tanimura,

*Chem. Phys. Lett*.,**298**15-20 (1998) - "RISM-SCF study of solvent effect on electronic structure and chemical reaction in solution: Temperature dependence of pKw"

F. Hirata, H. Sato, S. Ten-no, and S. Kato, In: J. Gao and M. A. Thompson (Ed)

Combined Quantum Mechanical and Molecular Mechanical Methods

*ACS Symposium Series,***712**Chapter 12 (188-200) (1998) American Chemical Society (Washington DC) - "Static structure factor and electron correlation effects studied by inelastic x-ray scattering spectroscopy"

N. Watanabe, H. Hayashi, Y. Udagawa, S. Ten-no, and S. Iwata,

*J. Chem. Phys.,***108**4545-4553 (1998) - "Superposition of nonorthogonal Slater-determinants towards electron correlation problems"

S. Ten-no,

*Theor. Chem. Acc*.,**98**182-191 (1997) - "Ab initio study of water: Self-consistent determination of electronic structure and liquid state properties"

S. Maw, H. Sato, S. Ten-no, and F. Hirata,

*Chem. Phys. Lett.,***276**20-25 (1997) - "Quadratic configuration interaction versus coupled cluster theory: Importance of orbital relaxation phenomena in CuH and CuF"

J. Hrušák, S. Ten-no and S. Iwata,

*J. Chem. Phys.,***106**7185-7192 (1997) - "Ab initio molecular orbital calculations by the resonating Hartree-Fock approach: Superposition of non-orthogonal Slater determinants"

N. Tomita, S. Ten-no, and Y. Tanimura,

*Chem. Phys. Lett.,***263**687-690 (1996) - "On approximating electron repulsion integrals with linear combination of atomic-electron distributions"

S. Ten-no and S. Iwata,*Int. J. Quantum Chem.,***60**1319-1324 (1996)

- "Multi-configuration self-consistent field procedure employing linear combination of atomic-electron distributions"

S. Ten-no and S. Iwata,

*J. Chem. Phys*.,**105**3604-3611 (1996) - "Solvent effect on acidity: A hybrid approach based on the RISM and the Hartree-Fock equations"

M. Kawata, S. Ten-no, S. Kato and, F. Hirata,

*J. Phys. Chem*.,**100**1111-1117 (1996) - "Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics"

M. Kawata, S. Ten-no, S. Kato, and F. Hirata,

*Chem. Phys.,***203**53-67 (1996) - "Three-center expansion of electron repulsion integrals with linear combination of atomic electron distributions"

S. Ten-no and S. Iwata,

*Chem. Phys. Lett.,***240**578-584 (1995) - "The solvent effect on the acidities of haloacetic acids in aqueous solution. A RISM-SCF study"

M. Kawata, S. Ten-no, S. Kato, and F. Hirata,

*Chem. Phys. Lett.,***240**199-204 (1995) - "Irregular order in basicities of methylamines in aqueous solution: A RISM-SCF study"

M. Kawata, S. Ten-no, S. Kato, and F. Hirata,

*J. Am. Chem. Soc.,***117**1638-1640 (1995)

#### Kyoto

- "Reference interaction site model self-consistent field study for solvation effect on carbonyl compounds in aqueous solution"

S. Ten-no, F. Hirata and S. Kato,

*J. Chem. Phys*.,**100**7443-7453 (1994) - "A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations"

S. Ten-no, F. Hirata, and S. Kato,

*Chem. Phys. Lett.,***214**391-396 (1993) - "An efficient algorithm for electron repulsion integrals over contracted Gaussian-type functions"

S. Ten-no,

*Chem. Phys. Lett.,***211**259-264 (1993)

### Book chapters and other publication

- "Recent advances in explicitly correlated electronic structure theory using short-range correlation factors"

S. Ten-no

In: E. A. G. Armour, J. Franz, and J. Tennyson (Ed)

Explicitly Correlated Wavefunctions (Collaborative Computational Project on Continuum States of Atoms and Molecules, Daresbury 2006). - "Electron correlation and Coulomb hole deduced from X-ray scattering intensities: Experimental and theoretical studies"

N. Watanabe, S. Ten-no, S. Iwata and Y. Udagawa, In: K. D. Sen (Ed)

Reviews of modern quantum chemistry Volume I (553-576) (A Celebration of the Contributions of R. G. Parr) (World Scientific, Singapore 2002) - "The RISM-SCF/MCSCF approach for the chemical processes in solutions"

F. Hirata, H. Sato, S. Ten-no, and S. Kato

In: O. M. Becker, A. D. MacKerell, Jr., B. Roux, M. Watanabe (Ed)

Computational Biochemistry and Biophysics, Chapter 19 (417-439) (Marcel Dekker Inc., New York 2001) - Several Book Chapters in Japanese.