logo
CanyamAI summaries for academic research
language
MobileMobile
  • Phone FeatureWeChat Mini Program
EnglishEnglish
noticeNotice
BlogBlog
delete
arrow
Back
T

Takahito Nakajima

university of tsukuba

40H-index
299Paper Count
5.8KCitation Count
Published Papers 97
Publication Date
logo
XTB Nano-Reactor for Essential Organic Reactions
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-12-05
err0
PREAI
errChan, Bun; Atarashi, Tomohiro; Ito, Kiko; Mizuochi, Shiki; Yamashiro, Masafumi; Dawson, William; Nakajima, Takahito
errShare
errSave
Efficient High-Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-12-05
err0
PREAI
errKhire, Subodh S.; Sahu, Nityananda; Nakajima, Takahito
errShare
errSave
Ligand Effects on the Ultrafast Excited-State Dynamics of Triphenylphosphine-Derivative-Protected Au11 Clusters
errThe Journal of Physical Chemistry C
IF3.2
err2025-11-03
err0
PREAI
errDaichi Eguchi; Takumi Dejima; Yoshinobu Kamakura; Daisuke Tanaka; Takahito Nakajima; Naoto Tamai
errShare
errSave
Preoperative Risk Analysis for Postoperative Recurrence in Locally Advanced Rectal Cancer Following Chemoradiotherapy
errANTICANCER RESEARCH
IF1.7
err2025-11-01
err0
PREAI
errKitaguchi, Daichi; Enomoto, Tsuyoshi; Hoshiai, Sodai; Furuya, Kinji; Tsukamoto, Shuntaro; Nakajima, Takahito; Oda, Tatsuya
errShare
errSave
Theoretical study on Rh metal catalyst in NO–CO reaction: Significant surface dependences of activity and selectivity
errJournal of Catalysis
IF6.5
err2025-10-08
err0
PREAI
errJun-Qing Yin; Yan-Ping Zhang; Takahito Nakajima; Shigeyoshi Sakaki
errShare
errSave
Validation of Long-Range-Corrected LC2gau Functional for Koopmans' Prediction of Core and Valence Ionization Energies with Diverse Data
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-04-29
err0
PREAI
errHirao, Kimihiko; Ahn, Dae-Hwan; Song, Jong-Won; Chan, Bun; Nakajima, Takahito
errShare
errSave
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-07
err1
PREAI
errDawson, William; Ozaki, Katsuhisa; Domke, Jens; Nakajima, Takahito
errShare
errSave
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-18
err1
PREAI
errChan, Bun; Dawson, William; Nakajima, Takahito
errShare
errSave
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)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-06
err0
PREAI
errAhn, Dae-Hwan; Nakajima, Takahito; Hirao, Kimihiko; Song, Jong-Won
errShare
errSave
Molecular modelling of DNA cytosine methylation
errJOURNAL OF MOLECULAR STRUCTURE
IF4.7
err2024-08-01
err0
PREAI
errLach, Wojciech; Brela, Mateusz Z.; Boczar, Marek; Wojcik, Marek J.; Nakajima, Takahito
errShare
errSave
Catalysis of Nickel-Based gold single-atom alloy for NO-CO reaction: Theoretical insight into role of gold atom in enhancing catalytic activity
errJOURNAL OF CATALYSIS
IF6.5
err2024-04-01
err2
PREAI
errYin, Jun-Qing; Nakajima, Takahito; Sakaki, Shigeyoshi
errShare
errSave
Spintronics on Demand: Optically Tunable Kondo-Type Phenomena in Germanene-Azobenzene Single-Molecule Junctions
errJOURNAL OF PHYSICAL CHEMISTRY C
IF3.2
err2024-03-06
err0
PREAI
errSarmah, Amrit; Sarma, Monalisha; Nakajima, Takahito; Sarma, Manabendra; Hobza, Pavel
errShare
errSave
Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling
errJOURNAL OF THE ROYAL SOCIETY INTERFACE
IF3.5
err2024-02-07
err0
errOAAI
errZaccaria, Marco; Genovese, Luigi; Lawhorn, Brigitte E.; Dawson, William; Joyal, Andrew S.; Hu, Jingqing; Autissier, Patrick; Nakajima, Takahito; Johnson, Welkin E.; Fofana, Ismael; Farzan, Michael; Momeni, Babak
errShare
errSave
Special Topic on High Performance Computing in Chemical Physics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-12-01
err0
errOAAI
errStraatsma, Tjerk P.; Windus, Theresa L.; Nakajima, Takahito
errShare
errSave
REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-13
err2
errOAAI
errKhire, Subodh S.; Nakajima, Takahito; Gadre, Shridhar R.
errShare
errSave
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-09-14
err4
errOAAI
errHirao, Kimihiko; Nakajima, Takahito; Chan, Bun; Lee, Ho-Jin
errShare
errSave
Analytical quadrature method using recurrence formulas for two-electron integrals of frequency-dependent Breit interaction
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-07-11
err0
PREAI
errInoue, Nobuki; Nakajima, Takahito
errShare
errSave
Ab initio calculations on structure and stability of BN/CC isosterism in azulene
errSCIENTIFIC REPORTS
IF3.9
err2023-06-24
err1
errOAAI
errAbdel-Rahman, Mohamed A.; Soliman, Kamal A.; Abdel-Azeim, Safwat; El-Nahas, Ahmed M.; Taketsugu, Tetsuya; Nakajima, Takahito; El-Meligy, Asmaa B.
errShare
errSave
Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-06-05
err2
errOAAI
errGenovese, Luigi; Dawson, William; Nakajima, Takahito; Cristiglio, Viviana; Vallet, Valerie; Masella, Michel
errShare
errSave
Complexity reduction in density functional theory: Locality in space and energy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-04-27
err3
errOAAI
errDawson, William; Kawashima, Eisuke; Ratcliff, Laura E.; Kamiya, Muneaki; Genovese, Luigi; Nakajima, Takahito
errShare
errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
G
George C. Schatz
H-index: 156 · Papers: 1.7K
P
Pavel Hobza
H-index: 115 · Papers: 704
C
Christopher J. Schofield
H-index: 112 · Papers: 1.3K
C
Christopher J. Cramer
H-index: 110 · Papers: 864
View more