Takahito Nakajima (T Nakajima)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 48

Top Topics

Density Functional Theory

Acute Heart Failure

Top Venues

The journal of physical chemistry. A

The Journal of chemical physics

Journal of computational chemistry

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song
Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree-Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP). Journal of chemical theory and computation (2024)
Amrit Sarmah, Pavel Hobza, Asit K Chandra, Sivaprasad Mitra, Takahito Nakajima
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (11) (2024)
Amrit Sarmah, Pavel Hobza, Asit K Chandra, Sivaprasad Mitra, Takahito Nakajima
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry 25 (11) (2024)
Subodh S Khire, Takahito Nakajima, Shridhar R Gadre
Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters. The journal of physical chemistry. A 128 (18) (2024)
Bun Chan, William Dawson, Takahito Nakajima
Sorting drug conformers in enzyme active sites: the XTB way. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species. The journal of physical chemistry. A (2024)
Eisuke Watanabe, Takahito Nakajima, Atsushi Shinohara, Yoshitaka Kasamatsu
Hydration Structure of 102 No 2+ : A Density Functional Theory-Molecular Dynamics Study. The journal of physical chemistry. A (2024)
Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song
Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree-Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP). Journal of chemical theory and computation (2024)
Bun Chan, William Dawson, Takahito Nakajima
Sorting drug conformers in enzyme active sites: the XTB way. Physical chemistry chemical physics : PCCP (2024)
Eisuke Watanabe, Takahito Nakajima, Atsushi Shinohara, Yoshitaka Kasamatsu
Hydration Structure of 102 No 2+ : A Density Functional Theory-Molecular Dynamics Study. The journal of physical chemistry. A 128 (14) (2024)
Dae-Hwan Ahn, Takahito Nakajima, Kimihiko Hirao, Jong-Won Song
Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree-Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP). Journal of chemical theory and computation (2024)
Amrit Sarmah, Pavel Hobza, Asit K Chandra, Sivaprasad Mitra, Takahito Nakajima
Many-body Effects on Electronic Transport in Molecular Junctions: A Quantum Perspective. Chemphyschem : a European journal of chemical physics and physical chemistry (2024)
Subodh S Khire, Takahito Nakajima, Shridhar R Gadre
Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters. The journal of physical chemistry. A (2024)
Bun Chan, William Dawson, Takahito Nakajima
Sorting drug conformers in enzyme active sites: the XTB way. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species. The journal of physical chemistry. A 128 (33) (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
The core ionization energies calculated by delta SCF and Slater's transition state theory. The Journal of chemical physics 158 (6) (2023)
Nobuki Inoue, Takahito Nakajima
Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent Breit interaction. Journal of computational chemistry (2023)
Nobuki Inoue, Takahito Nakajima
Douglas-Kroll and infinite order two-component transformations of Dirac-Fock operator. The Journal of chemical physics 158 (4) (2023)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree-Fock and Kohn-Sham Δ S CF Theory. The journal of physical chemistry. A (2023)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. Journal of computational chemistry (2023)
Nobuki Inoue, Takahito Nakajima
Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions. Journal of computational chemistry (2023)
Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, Michel Masella
Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors. The Journal of chemical physics 158 (21) (2023)
Nobuki Inoue, Takahito Nakajima
Realistic nuclear charge distribution model function for analytic nuclear attraction integrals in Gaussian basis functions. Journal of computational chemistry 44 (11) (2023)
William Dawson, Eisuke Kawashima, Laura E Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima
Complexity reduction in density functional theory: Locality in space and energy. The Journal of chemical physics 158 (16) (2023)
Bun Chan, William Dawson, Takahito Nakajima
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids. The journal of physical chemistry. A 126 (13) (2022)
Marco Zaccaria, Luigi Genovese, William Dawson, Viviana Cristiglio, Takahito Nakajima, Welkin Johnson, Michael Farzan, Babak Momeni
Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures. PNAS nexus 1 (5) (2022)
Bun Chan, William Dawson, Takahito Nakajima
Searching for a Reliable Density Functional for Molecule-Environment Interactions, Found B97M-V/def2-mTZVP. The journal of physical chemistry. A 126 (15) (2022)
Marco Zaccaria, Luigi Genovese, William Dawson, Viviana Cristiglio, Takahito Nakajima, Welkin Johnson, Michael Farzan, Babak Momeni
Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures. PNAS nexus 1 (5) (2022)
Nathalie K Fernando, Martina Stella, William Dawson, Takahito Nakajima, Luigi Genovese, Anna Regoutz, Laura E Ratcliff
Probing disorder in 2CzPN using core and valence states. Physical chemistry chemical physics : PCCP 24 (38) (2022)
Tao Zhang, Takahito Nakajima, Honghao Cao, Qiang Sun, Huaxia Ban, Han Pan, Haixuan Yu, Zhiguo Zhang, Xiao-Li Zhang, Yan Shen, Mingkui Wang
Controlling Quantum-Well Width Distribution and Crystal Orientation in Two-Dimensional Tin Halide Perovskites via a Strong Interlayer Electrostatic Interaction. ACS applied materials & interfaces 13 (42) (2021)
Kazuo Eda, Masahiko Akune, Chie Yasuma, Hiroki Hotta, Toshiyuki Osakai, Takahito Nakajima
DFT Study of α-Keggin-type Iso-polyoxotungstate Anions [HnW12O40](8-n)- (n =1-4): Can [H4W12O40]4- Exist? Inorganic chemistry 60 (20) (2021)
Łukasz Boda, Marek Boczar, Marek J Wójcik, Takahito Nakajima
Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex. The journal of physical chemistry. A 125 (32) (2021)
Bun Chan, William Dawson, Takahito Nakajima, Kimihiko Hirao
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels. The journal of physical chemistry. A (2021)
Atsuhiro Miyawaki, Kazuo Eda, Tomoyuki Mochida, Takahiro Sakurai, Hitoshi Ohta, Takahito Nakajima, Kazuyuki Takahashi
Spin-Crossover-Triggered Linkage Isomerization by the Pedal-like Motion of the Azobenzene Ligand in a Neutral Heteroleptic Iron(III) Complex. Inorganic chemistry 60 (17) (2021)
H T Henry Chan, Marc A Moesser, Rebecca K Walters, Tika R Malla, Rebecca M Twidale, Tobias John, Helen M Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B Sessions, William Dawson, Eidarus Salah, Petra Lukacik, Claire Strain-Damerell, C David Owen, Takahito Nakajima, Katarzyna Świderek, Alessio Lodola, Vicent Moliner, David R Glowacki, James Spencer, Martin Austin Walsh, Christopher J Schofield, Luigi Genovese, Deborah K Shoemark, Adrian J Mulholland, Fernanda Duarte, Garrett M Morris
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding. Chemical science 12 (41) (2021)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Jong-Won Song, Han-Seok Bae
Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The journal of physical chemistry. A 124 (50) (2020)
Edoardo Apra, Eric J Bylaska, Wibe A de Jong, Niranjan Govind, Karol Kowalski, T P Straatsma, Marat Valiev, H J J van Dam, Yuri Alexeev, J Anchell, V Anisimov, F W Aquino, R Atta-Fynn, Jochen Autschbach, Nicholas P Bauman, J C Becca, D E Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, Gennady N Chuev, Christopher J Cramer, J Daily, M J O Deegan, Thom H Dunning, Michel Dupuis, K G Dyall, G I Fann, S A Fischer, A Fonari, H Früchtl, Soumen Ghosh, J Garza, N Gawande, Soumen Ghosh, K Glaesemann, Andreas W Götz, Jeff R Hammond, Volkhard Helms, E D Hermes, K Hirao, So Hirata, M Jacquelin, Lasse Jensen, B G Johnson, Hannes Jónsson, R A Kendall, M Klemm, Rika Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, R D Lins, R J Littlefield, Andrew James Logsdail, Kenneth Lopata, W Ma, A V Marenich, Jorge M Del Campo, Daniel Mejía-Rodríguez, J E Moore, J M Mullin, Takahito Nakajima, D R Nascimento, J A Nichols, P J Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, Ajay Panyala, Teerapong Pirojsirikul, Bo Peng, Roberto Peverati, J Pittner, L Pollack, Ryan M Richard, P Sadayappan, George C Schatz, W A Shelton, D W Silverstein, D M A Smith, Thereza A Soares, Duo Song, Marcel Swart, H L Taylor, G S Thomas, V Tipparaju, Donald G Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, Prakash Verma, O Villa, A Vishnu, K D Vogiatzis, Dunyou Wang, J H Weare, Mark J Williamson, T L Windus, K Woliński, A T Wong, Qin Wu, C Yang, Q Yu, M Zacharias, Zhiyong Zhang, Yan Zhao, R J Harrison
NWChem: Past, present, and future. The Journal of chemical physics 152 (18) (2020)
Noriyuki Minezawa, Takahito Nakajima
Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory. The Journal of chemical physics 152 (2) (2020)
William Dawson, Stephan Mohr, Laura E Ratcliff, Takahito Nakajima, Luigi Genovese
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding. Journal of chemical theory and computation 16 (5) (2020)
Bun Chan, Yukio Kawashima, William Dawson, Michio Katouda, Takahito Nakajima, Kimihiko Hirao
A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes. Journal of chemical theory and computation 15 (2) (2019)
Mateusz Z Brela, Oskar Klimas, Ewa Surmiak, Marek Boczar, Takahito Nakajima, Marek J Wójcik
Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study. The journal of physical chemistry. A 123 (50) (2019)
Krzysztof Bernard Beć, Justyna Grabska, Mirosław A Czarnecki, Christian W Huck, Marek J Wójcik, Takahito Nakajima, Yukihiro Ozaki
IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models. The journal of physical chemistry. B 123 (47) (2019)
Yukio Kawashima, Keisuke Sawada, Takahito Nakajima, Masanori Tachikawa
A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters. Journal of computational chemistry 40 (1) (2018)
Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi
Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II. The journal of physical chemistry. B 122 (25) (2018)
Takashi Kawakami, Koichi Miyagawa, Sandeep Sharma, Toru Saito, Mitsuo Shoji, Satoru Yamada, Shusuke Yamanaka, Mitsutaka Okumura, Takahito Nakajima, Kizashi Yamaguchi
UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2 O2 (NHCHCO2 )4 : Scope and applicability of Heisenberg model. Journal of computational chemistry 40 (2) (2018)
Rahul Maitra, Takahito Nakajima
Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing. The Journal of chemical physics 147 (20) (2018)
Takahito Nakajima, Keisuke Sawada
Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer. The journal of physical chemistry letters 8 (19) (2017)
Aki Takazaki, Kazuo Eda, Toshiyuki Osakai, Takahito Nakajima
Can Electron-Rich Oxygen (O2-) Withdraw Electrons from Metal Centers? A DFT Study on Oxoanion-Caged Polyoxometalates. The journal of physical chemistry. A 121 (40) (2017)