Y. Kawashima

发表

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes.

Bun Chan, K. Hirao, Michio Katouda, 2016, Journal of the American Chemical Society.

Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: A Path Integral Simulation Study with Semiempirical Molecular Orbital Method

M. Tachikawa, Y. Kawashima, Kenta Yamada, 2014 .

Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.

Manash Protim Borpuzari, K. Hirao, Y. Kawashima, 2017, The Journal of chemical physics.

Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer

D. Yokogawa, Y. Kawashima, Michinori Sumimoto, 2013 .

Solvatochromism and preferential solvation of Brooker's merocyanine in water–methanol mixtures

Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, 2017, J. Comput. Chem..

Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions.

H. Nakano, Y. Kawashima, Ryo Ebisuzaki, 2011, Journal of chemical theory and computation.

Theoretical and experimental investigation on the electronic properties of the shuttlecock shaped and the double-decker structured metal phthalocyanines, MPc and M(Pc)2 (M = Sn and Pb).

Y. Kawashima, Michinori Sumimoto, K. Hori, 2012, Dalton transactions.

Theoretical investigation of the molecular and electronic structures and excitation spectra of iron phthalocyanine and its derivatives, FePc and FePcL(n) (L = Py, CN-; n = 1, 2).

Y. Kawashima, Michinori Sumimoto, K. Hori, 2009, Dalton transactions.

Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines by Z. Liu et al.

Y. Kawashima, Michinori Sumimoto, K. Hori, 2008, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications

K. Hirao, H. Nakano, Y. Kawashima, 1997 .

A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid–arsenic acid anion and acetic acid–phosphoric acid anion clusters

Yukio Kawashima, Takahito Nakajima, Masanori Tachikawa, 2018, J. Comput. Chem..

Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method.

M. Tachikawa, Y. Kawashima, Kenta Yamada, 2014, Journal of chemical theory and computation.

Nuclear Quantum Effect and H/D Isotope Effect on Hydrogen-Bonded Systems with Path Integral Simulation

M. Tachikawa, Y. Kawashima, Kimichi Suzuki, 2018 .

Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion.

M. Tachikawa, Y. Kawashima, 2014, Journal of chemical theory and computation.

Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc)2 and M(Pc)2(+) (M = Ti, Sn and Sc): a critical assessment on the performance of density functionals.

Y. Kawashima, Michinori Sumimoto, K. Hori, 2015, Physical chemistry chemical physics : PCCP.

Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water : A Combined Quantum Mechanical and Molecular Mechanical Study (Proceedings of the 5th Mini-Symposium on Liquids : Fundamental Problems on Liquids and Related Topics)

Y. Kawashima, Satoshi Yamamoto, Tetsuya Sakata, 2012 .

Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings

K. Hirao, K. Horie, H. Nakano, 1999 .

Photoionization-induced water migration in the hydrated trans-formanilide cluster cation revealed by gas-phase spectroscopy and ab initio molecular dynamics simulation.

Y. Kawashima, H. Sekiya, Kenji Sakota, 2012, The journal of physical chemistry. A.

Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study

M. Tachikawa, Y. Kawashima, 2013 .

Ab initio path integral simulations for the fluoride ion-water clusters: competitive nuclear quantum effect between F(-)-water and water-water hydrogen bonds.

M. Tachikawa, Y. Kawashima, Kimichi Suzuki, 2013, The journal of physical chemistry. A.

Water cluster anions studied by the long-range corrected density functional theory.

K. Hirao, T. Tsuneda, Y. Kawashima, 2008, The journal of physical chemistry. A.

A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)

M. Aida, K. Hirao, M. Dupuis, 2002 .

Effects of monohydration on an adenine–thymine base pair

Yudai Ogata, M. Tachikawa, Y. Kawashima, 2015, Theoretical Chemistry Accounts.

Nuclear quantum effect and temperature dependency on the hydrogen‐bonded structure of base pairs

Yukio Kawashima, Masanori Tachikawa, Masashi Daido, 2013, J. Comput. Chem..

Toward the complete range separation of non‐hybrid exchange–correlation functional

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2015, J. Comput. Chem..

Optimizing electronic structure simulations on a trapped-ion quantum computer using problem decomposition

Marc P. Coons, Jungsang Kim, S. Matsuura, 2021, Communications Physics.

Optimizing electronic structure simulations on a trapped-ion quantum computer using problem decomposition

Marc P. Coons, S. Matsuura, Y. Kawashima, 2021, Communications Physics.

Efficient and Accurate Electronic Structure Simulation Demonstrated on a Trapped-Ion Quantum Computer

Marc P. Coons, Jungsang Kim, S. Matsuura, 2021 .

Theoretical study of the valence π → π* excited states of polyacenes: anthracene and naphthacene

Yukio Kawashima, Kimihiko Hirao, Haruyuki Nakano, 1999 .

Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments.

Marc P. Coons, Y. Kawashima, Lee M J Huntington, 2020, The Journal of chemical physics.

A polarizable mixed Hamiltonian model of electronic structure for solvated excited states. II. Application to the blue shift of the H2CO 1(π*←n) excitation in water

K. Hirao, M. Dupuis, Y. Kawashima, 2002 .

Monte Carlo microsolvation simulations for excited states using a mixed-Hamiltonian model with polarizable and vibrating waters: Applications to the blueshift of the H2CO 1(π*←n) excitation

K. Hirao, M. Dupuis, Y. Kawashima, 2002 .

Three-dimensional reference interaction site model self-consistent field study of the electronic structure of [Cr(H2O)6]3+ in aqueous solution.

Yukio Kawashima, Norio Yoshida, Haruyuki Nakano, 2013, The journal of physical chemistry. A.

The reHISS Three‐Range Exchange Functional with an Optimal Variation of Hartree–Fock and Its Use in the reHISSB‐D Density Functional Theory Method

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2018, J. Comput. Chem..

Correlation functional in screened‐exchange density functional theory procedures

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2017, J. Comput. Chem..

Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets.

K. Hirao, Y. Kawashima, 2017, The journal of physical chemistry. A.

Significance of dimer models describing physical properties in a triclinic solid of tin(II) phthalocyanine

Y. Kawashima, Michinori Sumimoto, K. Hori, 2012 .

A QM/MM-MD study on protein electronic properties: Circular dichroism spectra of oxytocin and insulin

S. Ten-no, Jaewoon Jung, Y. Kawashima, 2012 .

Use of Brueckner orbitals in second-order approximate coupled-cluster with singles and doubles (CC2) model

S. Ten-no, Y. Kawashima, Yoshinobu Akinaga, 2011 .

A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states.

S. Ten-no, Jaewoon Jung, H. Nakano, 2011, Physical chemistry chemical physics : PCCP.

A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes.

K. Hirao, Michio Katouda, T. Nakajima, 2019, Journal of chemical theory and computation.

Theoretical vibrational spectra of OH(-)(H2O)2: the effect of quantum distribution and vibrational coupling.

Yudai Ogata, M. Tachikawa, Y. Kawashima, 2015, Physical chemistry chemical physics : PCCP.

Nuclear quantum effects on protonated lysine with an asymmetric low barrier hydrogen bond: an ab initio path integral molecular dynamics study

Yudai Ogata, M. Tachikawa, Y. Kawashima, 2013 .

Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an ab initio Path Integral Molecular Dynamics Study

M. Tachikawa, T. Nakajima, Y. Kawashima, 2016 .

Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same‐spin correlations

Bun Chan, Yukio Kawashima, Kimihiko Hirao, 2016, J. Comput. Chem..

Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study

Yudai Ogata, M. Tachikawa, Y. Kawashima, 2014, Theoretical Chemistry Accounts.

Low-lying excited states of 7-aminocoumarin derivatives: A theoretical study

H. Nakano, Y. Kawashima, Tetsuya Sakata, 2009 .

Theoretical and experimental study on the excited states of the X-, α- and β-forms of lithium phthalocyanine.

D. Yokogawa, Y. Kawashima, Michinori Sumimoto, 2012, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Assessment of free energy expressions in RISM integral equation theory: theoretical prediction of partition coefficients revisited

S. Ten-no, H. Chuman, Jaewoon Jung, 2010 .

Replica-exchange molecular dynamics simulation of diffracted X-ray tracking

Y. Sugita, Y. Okamoto, T. Yoda, 2007 .

Effects of the fixed end in single-molecule imaging techniques: A replica-exchange molecular dynamics simulation study

Yuko Okamoto, Yukio Kawashima, Yuji Sugita, 2005 .

Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study

M. Tachikawa, Y. Kawashima, Kenta Yamada, 2015 .

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation.

C. Ngaojampa, Yudai Ogata, M. Tachikawa, 2017, The journal of physical chemistry. A.

From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes.

K. Hirao, Michio Katouda, T. Nakajima, 2016, Journal of the American Chemical Society.