## PUBLICATIONS

### Original Papers

- "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** - "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.*,

(Keiji Morokuma memorial issue) - "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 strucuture 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 potentials"

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.