Takahito Nakajima

发表

Theoretical investigation of enantioselectivity of cage‐like supramolecular assembly: The insights into the shape complementarity and host–guest interaction

Yusuke Ootani, Yoshinobu Akinaga, Takahito Nakajima, 2015, J. Comput. Chem..

Special Issue: Seventh congress of the international society for theoretical chemical physics

Hiromi Nakai, Koji Ando, Takahito Nakajima, 2013 .

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding.

Luigi Genovese, Takahito Nakajima, William Dawson, 2020, Journal of chemical theory and computation.

A case of multiple hepatic angiomyolipomas with high 18 F-fluorodeoxyglucose uptake

Tetsuya Higuchi, Yoshito Tsushima, Takahito Nakajima, 2014, BMC Medical Imaging.

UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model

Sandeep Sharma, Takashi Kawakami, Takahito Nakajima, 2018, J. Comput. Chem..

Computational schemes in NTChem to treat molecular systems in external environments

Takahito Nakajima, Yutaka Nakatsuka, T. Nakajima, 2015 .

Iodine concentration calculated by dual-energy computed tomography (DECT) as a functional parameter to evaluate thyroid metabolism in patients with hyperthyroidism

Tetsuya Higuchi, Yoshito Tsushima, Takahito Nakajima, 2017, BMC Medical Imaging.

Differentiation of sarcoidosis-lymphoma syndrome lesions: a case report on the use of two different positron emission tomography tracers

Takahito Nakajima, Azusa Tokue, Ryan Yudistiro, 2016, BMC Medical Imaging.

A case of intra-articular ganglion cysts of the knee joint: correlation between arthroscopic and magnetic resonance imaging

Ryosuke Takahashi, Yoshito Tsushima, Takahito Nakajima, 2016, BMC Medical Imaging.

NTChem: A high‐performance software package for quantum molecular simulation

Takahito Nakajima, Muneaki Kamiya, Michio Katouda, 2015 .

2P05 Aerodynamic Shape Optimization of Train Roof(Shotgun Session)

Masahiro Suzuki, Takahito Nakajima, Koji Nakade, 2015 .

UTChem - A Program for ab initio Quantum Chemistry

So Hirata, Yukio Kawashima, Kimihiko Hirao, 2003, International Conference on Computational Science.

Massively parallel sparse matrix function calculations with NTPoly

Takahito Nakajima, William Dawson, T. Nakajima, 2017, Comput. Phys. Commun..

MPI/OpenMP hybrid parallel algorithm for resolution of identity second‐order Møller–Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers

Takahito Nakajima, Michio Katouda, Michio Katouda, 2017, J. Comput. Chem..

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..

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

Luigi Genovese, Takahito Nakajima, William Dawson, 2017, Journal of chemical theory and computation.

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.

Thierry Deutsch, Viviana Cristiglio, Luigi Genovese, 2020, The Journal of chemical physics.

Relativistic electronic structure theory

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2002, J. Comput. Chem..

A dual‐level state‐specific time‐dependent density‐functional theory

Takeshi Sato, Kimihiko Hirao, Takahito Nakajima, 2008, J. Comput. Chem..

Massively parallel algorithm and implementation of RI‐MP2 energy calculation for peta‐scale many‐core supercomputers

Takahito Nakajima, Yukihiko Hirano, Akira Naruse, 2016, J. Comput. Chem..

Range-Separation Density-Fitting Band Structure Calculation with Gaussian Auxiliary Function

Takahito Nakajima, Tomomi Shimazaki, Taichi Kosugi, 2014 .

Dielectric-dependent screened Hartree-Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations.

Takahito Nakajima, Tomomi Shimazaki, T. Shimazaki, 2014, The Journal of chemical physics.

MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller-Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers.

Takahito Nakajima, Michio Katouda, Michio Katouda, 2013, Journal of chemical theory and computation.

A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2001 .

Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method

Hiroshi Nakatsuji, Takahito Nakajima, H. Nakatsuji, 1997 .

Theoretical study of exciton dissociation through hot states at donor-acceptor interface in organic photocell.

Takahito Nakajima, Tomomi Shimazaki, T. Shimazaki, 2015, Physical chemistry chemical physics : PCCP.

Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method

Hiroshi Nakatsuji, Takahito Nakajima, H. Nakatsuji, 1999 .

An approximate second-order Møller–Plesset perturbation approach for large molecular calculations

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 2006 .

Spin—orbit effect on the magnetic shielding constant using the ab initio UHF method: silicon tetrahalides

Hiroshi Nakatsuji, Takahito Nakajima, Hajime Takashima, 1995 .

Gaussian-based cutoff scheme on Hartree–Fock exchange term of dielectric-dependent potential

Takahito Nakajima, Tomomi Shimazaki, 2015 .

Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals.

Kimihiko Hirao, Takahito Nakajima, Yuki Kurashige, 2007, The Journal of chemical physics.

A new relativistic theory: a relativistic scheme by eliminating small components (RESC)

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 1999 .

A new relativistic scheme in Dirac–Kohn–Sham theory

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 1999 .

Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 2000 .

Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell.

Takahito Nakajima, Tomomi Shimazaki, T. Shimazaki, 2016, The Journal of chemical physics.

A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2001 .

A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors

Kimihiko Hirao, Takahito Nakajima, Takeshi Yanai, 2002 .

The higher-order Douglas–Kroll transformation

Kimihiko Hirao, Takahito Nakajima, K. Hirao, 2000 .

Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method.

Kimihiko Hirao, Takahito Nakajima, Mark A Watson, 2008, The Journal of chemical physics.

Theoretical study of a screened Hartree-Fock exchange potential using position-dependent atomic dielectric constants.

Takahito Nakajima, Tomomi Shimazaki, T. Shimazaki, 2015, The Journal of chemical physics.

Application of the dielectric-dependent screened exchange potential approach to organic photocell materials.

Takahito Nakajima, Tomomi Shimazaki, T. Shimazaki, 2016, Physical chemistry chemical physics : PCCP.

Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides.

So Hirata, Kimihiko Hirao, Takahito Nakajima, 2004, The Journal of chemical physics.

THEORETICAL STUDY OF THE ELECTRONIC GROUND STATE OF IRON(II) PORPHINE. II

Kimihiko Hirao, Roland Lindh, Yoong-Kee Choe, 1999 .