Proceedings of the National Academy of Sciences, 2023年10月23日, 査読有り, 責任著者
Scytonemin redox status in a filamentous cyanobacterium visualized by an excitation-laser-line-scanning spontaneous Raman scattering spectral microscope
Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates
Soichiro Nishio; Yuki Kurashige
The Journal of Chemical Physics, 2019年08月, 査読有り
Matrix product state formulation of the multiconfiguration time-dependent Hartree theory
Yuki Kurashige
The Journal of chemical physics, 2018年11月, 査読有り
Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes
Ryosuke Y Shimizu; Takeshi Yanai; Yuki Kurashige; Daisuke Yokogawa
Journal of Chemical Theory and Computation, 2018年10月, 査読有り
Three-Dimensional Sandwich Nanocubes Composed of 13-Atom Palladium Core and Hexakis-Carbocycle Shell
Influence of the choice of projection manifolds in the CASPT2 implementation
Takeshi Yanai; Yuki Kurashige; Masaaki Saitow; Jakub Chalupsky; Roland Lindh; Per-Ake Malmqvist
MOLECULAR PHYSICS, 2017年, 査読有り
Computational Evidence of Inversion of L-1(a) and L-1(b)-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study
Soichi Shirai; Yuki Kurashige; Takeshi Yanai
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016年05月, 査読有り
Singlet Fission of Non-polycyclic Aromatic Molecules in Organic Photovoltaics
A pentanuclear iron catalyst designed for water oxidation
Masaya Okamura; Mio Kondo; Reiko Kuga; Yuki Kurashige; Takeshi Yanai; Shinya Hayami; Vijayendran K. K. Praneeth; Masaki Yoshida; Ko Yoneda; Satoshi Kawata; Shigeyuki Masaoka
NATURE, 2016年02月, 査読有り
A mechanistic insight into metal-cluster π-envelopment: a dual binding mode involving bent and planar ligand-conformers.
Masai K; Shirato K; Yamamoto K; Kurashige Y; Murahashi T
Chemical communications, 2016年, 査読有り
Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization
Masaaki Saitow; Yuki Kurashige; Takeshi Yanai
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015年11月, 査読有り
Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units.
Terao J; Ohsawa M; Masai H; Kurashige Y; Fujihara T; Tsuji Y
The Journal of organic chemistry, 2015年09月, 査読有り
Aggregation-Induced Photon Upconversion through Control of the Triplet Energy Landscapes of the Solution and Solid States
Remarkable Metal Binding Ability of Carotenes: Decanuclear Homo- and Heterometal Chains Stabilized by β-Carotene Sandwich
S. Horiuchi; Y. Tachibana; K. Yamamoto; S. Kawamata; K. Takase; T. Matsutani; K. Masai; Y. Kurashige; T. Yanai; T. Murahashi
Nature Comm., 2015年, 査読有り
Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab lnitio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas-Kroll-Hess Transformation: Case Studies on 4d Transition Metals
Tran Nguyen Lan; Yuki Kurashige; Takeshi Yanai
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015年01月, 査読有り
Acid/base-regulated reversible electron transfer disproportionation of N-N linked bicarbazole and biacridine derivatives
Palash Pandit; Koji Yamamoto; Toshikazu Nakamura; Katsuyuki Nishimura; Yuki Kurashige; Takeshi Yanai; Go Nakamura; Shigeyuki Masaoka; Ko Furukawa; Yumi Yakiyama; Masaki Kawano; Shuhei Higashibayashi
CHEMICAL SCIENCE, 2015年, 査読有り
Reactivity of the binuclear non-heme iron active site of Δ9 desaturase studied by large-scale multireference ab initio calculations.
Journal of the American Chemical Society, 2014年11月, 査読有り
Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
Yuki Kurashige; Jakub Chalupsky; Tran Nguyen Lan; Takeshi Yanai
JOURNAL OF CHEMICAL PHYSICS, 2014年11月, 査読有り
Theoretical study of the π→π excited states of oligoacenes: a full π-valance DMRG-CASPT2 study
Kurashige Y; Yanai T
Bulletin of the chemical society of japan, 2014年10月, 査読有り
Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Σ and Vinyl Radicals as Test Cases.
Lan TN; Kurashige Y; Yanai T
Journal of chemical theory and computation, 2014年05月, 査読有り
Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes
Travis V. Harris; Yuki Kurashige; Takeshi Yanai; Keiji Morokuma
JOURNAL OF CHEMICAL PHYSICS, 2014年02月, 査読有り
Multireference electron correlation methods with density matrix renormalisation group reference functions
Yuki Kurashige
MOLECULAR PHYSICS, 2014年, 査読有り
Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory
Yuki Kurashige; Masaaki Saitow; Jakub Chalupsky; Takeshi Yanai
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014年, 査読有り
Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran
Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function
Masaaki Saitow; Yuki Kurashige; Takeshi Yanai
JOURNAL OF CHEMICAL PHYSICS, 2013年07月, 査読有り
More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory.
Mizukami W; Kurashige Y; Yanai T
Journal of chemical theory and computation, 2013年01月, 査読有り
Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory.
Kurashige Y; Yang J; Chan GK; Manby FR
The Journal of chemical physics, 2012年03月, 査読有り
Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition
Takeshi Yanai; Yuki Kurashige; Eric Neuscamman; Garnet Kin-Lic Chan
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012年, 査読有り
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
Yuki Kurashige; Takeshi Yanai
JOURNAL OF CHEMICAL PHYSICS, 2011年09月, 査読有り
Tensor factorizations of local second-order Møller-Plesset theory.
Yang J; Kurashige Y; Manby FR; Chan GK
The Journal of chemical physics, 2011年01月, 査読有り
Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
Wataru Mizukami; Yuki Kurashige; Takeshi Yanai
JOURNAL OF CHEMICAL PHYSICS, 2010年09月, 査読有り
Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method
Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
Takeshi Yanai; Yuki Kurashige; Eric Neuscamman; Garnet Kin-Lic Chan
JOURNAL OF CHEMICAL PHYSICS, 2010年01月, 査読有り
Ab initio study of the excited singlet states of all-trans α,ω-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation.
Mizukami W; Kurashige Y; Ehara M; Yanai T; Itoh T
The Journal of chemical physics, 2009年11月, 査読有り
Accelerating Convergence in Iterative Solution for Large-Scale Complete Active Space Self-Consistent-Field Calculations
The most stable structure of SiC3 studied by multireference perturbation theory with general multiconfiguration self-consistent field reference functions
Y Kurashige; H Nakano; K Hirao
JOURNAL OF PHYSICAL CHEMISTRY A, 2004年04月, 査読有り
MISC
Entangled quantum electronic wavefunctions of biological systems: Density matrix renormalization group approach
Takeshi Yanai; Yuki Kurashige
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013年09月
Density matrix renormalization group algorithm for metal complex chemistry
Yuki Kurashige
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2009年08月