Takahito Nakajima - Publications

Affiliations: 
RIKEN 

196 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Gu W, Kim M, Wang L, Yang Z, Nakajima T, Tsushima Y. Multi-omics Analysis of Ferroptosis Regulation Patterns and Characterization of Tumor Microenvironment in Patients with Oral Squamous Cell Carcinoma. International Journal of Biological Sciences. 17: 3476-3492. PMID 34512160 DOI: 10.7150/ijbs.61441  1
2021 Miyawaki A, Eda K, Mochida T, Sakurai T, Ohta H, Nakajima T, Takahashi K. Spin-Crossover-Triggered Linkage Isomerization by the Pedal-like Motion of the Azobenzene Ligand in a Neutral Heteroleptic Iron(III) Complex. Inorganic Chemistry. PMID 34432463 DOI: 10.1021/acs.inorgchem.1c02358  1
2021 Boda Ł, Boczar M, Wójcik MJ, Nakajima T. Theoretical Study of Proton Tunneling in the Imidazole-Imidazolium Complex. The Journal of Physical Chemistry. A. PMID 34350765 DOI: 10.1021/acs.jpca.1c02972  1
2021 Trang DAMT, Okamura K, Suto T, Sakane H, Yonemoto Y, Nakajima T, Tsushima Y, Chikuda H. Do biologic therapies reduce aortic inflammation in rheumatoid arthritis patients? Arthritis Research & Therapy. 23: 206. PMID 34344436 DOI: 10.1186/s13075-021-02585-w  1
2021 Amano T, Masumoto T, Akutsu H, Sakamoto N, Hoshiai S, Mori K, Nakajima T. Assessment of the sequential time-signal enhancement curve of dynamic contrast-enhanced MRI might be effective in diagnosing growth hormone-producing pituitary adenomas. Japanese Journal of Radiology. PMID 34250580 DOI: 10.1007/s11604-021-01167-9  1
2021 Kim M, Gu W, Nakajima T, Higuchi T, Ogawa M, Shimizu T, Yamaguchi T, Takahashi A, Tsushima Y, Yokoo S. Texture analysis of [F]-fluorodeoxyglucose-positron emission tomography/computed tomography for predicting the treatment response of postoperative recurrent or metastatic oral squamous cell carcinoma treated with cetuximab. Annals of Nuclear Medicine. PMID 34014508 DOI: 10.1007/s12149-021-01623-6  1
2021 Amano T, Masumoto T, Akutsu H, Sakamoto N, Hoshiai S, Mori K, Nakajima T. The utility of dynamic MRI in differentiating the hormone-producing ability of pituitary adenomas. Japanese Journal of Radiology. PMID 33881731 DOI: 10.1007/s11604-021-01121-9  1
2021 Mori K, Somagawa C, Kagaya S, Sakai M, Homma S, Nakajima T. "Pigtail through snare" technique: an easy and fast way to retrieve a catheter fragment with inaccessible ends. Cvir Endovascular. 4: 24. PMID 33651249 DOI: 10.1186/s42155-021-00218-6  1
2020 Ratcliff LE, Dawson W, Fisicaro G, Caliste D, Mohr S, Degomme A, Videau B, Cristiglio V, Stella M, D'Alessandro M, Goedecker S, Nakajima T, Deutsch T, Genovese L. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. The Journal of Chemical Physics. 152: 194110. PMID 33687268 DOI: 10.1063/5.0004792  1
2020 Hirao K, Nakajima T, Chan B, Song JW, Bae HS. 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. PMID 33275438 DOI: 10.1021/acs.jpca.0c07087  1
2020 Tsushima Y, Seki Y, Nakajima T, Hirasawa H, Taketomi-Takahashi A, Tan S, Suto T. The effect of abolishing instructions to fast prior to contrast-enhanced CT on the incidence of acute adverse reactions. Insights Into Imaging. 11: 113. PMID 33095342 DOI: 10.1186/s13244-020-00918-y  1
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Nakajima T, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  1
2020 Brela MZ, Klimas O, Boczar M, Nakajima T, Wójcik MJ. A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 237: 118398. PMID 32361519 DOI: 10.1016/j.saa.2020.118398  1
2020 Dam TT, Hanaoka H, Nakajima T, Yamaguchi A, Okamura K, Chikuda H, Tsushima Y. Cu-ATSM and Tc(CO)-DCM20 potential in the early detection of rheumatoid arthritis. Modern Rheumatology. 1-7. PMID 32252574 DOI: 10.1080/14397595.2020.1751945  1
2020 Dawson W, Mohr S, Ratcliff LE, Nakajima T, Genovese L. Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding. Journal of Chemical Theory and Computation. PMID 32216343 DOI: 10.1021/Acs.Jctc.9B01152  1
2020 Yajima T, Mogi A, Shimizu K, Kosaka T, Ohtaki Y, Obayashi K, Nakazawa S, Nakajima T, Tsushima Y, Shirabe K. Quantitative analysis of metabolic parameters at F-fluorodeoxyglucose positron emission tomography in predicting malignant potential of anterior mediastinal tumors. Oncology Letters. 19: 1865-1871. PMID 32194681 DOI: 10.3892/ol.2020.11276  1
2020 Minezawa N, Nakajima T. Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory. The Journal of Chemical Physics. 152: 024119. PMID 31941312 DOI: 10.1063/1.5132879  1
2020 Yamaguchi K, Isobe H, Shoji M, Miyagawa K, Yamanaka S, Kawakami T, Nakajima T. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems Journal of Photochemistry and Photobiology a-Chemistry. 402: 112791. DOI: 10.1016/J.Jphotochem.2020.112791  1
2019 Brela MZ, Klimas O, Surmiak E, Boczar M, Nakajima T, Wójcik MJ. 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: 10757-10763. PMID 31735026 DOI: 10.1021/acs.jpca.9b09655  1
2019 Beć KB, Grabska J, Czarnecki MA, Huck CW, Wójcik MJ, Nakajima T, Ozaki Y. IR Spectra of Crystalline Nucleobases: Combination of Periodic Harmonic Calculations with Anharmonic Corrections Based on Finite Models. The Journal of Physical Chemistry. B. 123: 10001-10013. PMID 31687819 DOI: 10.1021/acs.jpcb.9b06285  1
2019 Zaccaria M, Dawson W, Cristiglio V, Reverberi M, Ratcliff LE, Nakajima T, Genovese L, Momeni B. Designing a bioremediator: mechanistic models guide cellular and molecular specialization. Current Opinion in Biotechnology. 62: 98-105. PMID 31639619 DOI: 10.1016/J.Copbio.2019.09.006  1
2019 Haidar EA, Tawfik SA, Stampfl C, Hirao K, Yoshizawa K, El-Demerdash SH, Nakajima T, El-Nahas AM. Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies. Physical Chemistry Chemical Physics : Pccp. PMID 31378789 DOI: 10.1039/C9Cp03233A  1
2019 Minezawa N, Nakajima T. Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory. The Journal of Chemical Physics. 150: 204120. PMID 31153219 DOI: 10.1063/1.5096217  1
2019 Yamaguchi K, Yamanaka S, Isobe H, Shoji M, Miyagawa K, Nakajima T, Kawakami T, Okumura M. Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn O (X=5, 6) cluster in the Kok cycle S (i=0-3) of oxygen evolving complex of photosystem II. Physiologia Plantarum. PMID 30847925 DOI: 10.1111/Ppl.12960  1
2019 Kim M, Higuchi T, Nakajima T, Andriana P, Hirasawa H, Tokue A, Kurihara J, Yokoo S, Tsushima Y. F-FDG and F-FAMT PET-derived metabolic parameters predict outcome of oral squamous cell carcinoma. Oral Radiology. PMID 30778900 DOI: 10.1007/s11282-019-00377-2  1
2019 Chan B, Kawashima Y, Dawson W, Katouda M, Nakajima T, Hirao K. 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. PMID 30701966 DOI: 10.1021/Acs.Jctc.8B00981  1
2019 Kawashima Y, Sawada K, Nakajima T, Tachikawa M. 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: 172-180. PMID 30298933 DOI: 10.1002/Jcc.25562  1
2019 Rekik N, Salman S, Farooq U, Nakajima T, Wojcik MJ, Blaise P. Towards accurate infrared spectral density of weak H-bonds in absence of relaxation mechanisms. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 207: 197-208. PMID 30240981 DOI: 10.1016/j.saa.2018.09.003  1
2018 Kumasaka S, Nakajima T, Arisaka Y, Tokue A, Achmad A, Fukushima Y, Shimizu K, Kaira K, Higuchi T, Tsushima Y. Prognostic value of metabolic tumor volume of pretreatment F-FAMT PET/CT in non-small cell lung Cancer. Bmc Medical Imaging. 18: 46. PMID 30477476 DOI: 10.1186/s12880-018-0292-2  1
2018 Kawakami T, Miyagawa K, Sharma S, Saito T, Shoji M, Yamada S, Yamanaka S, Okumura M, Nakajima T, Yamaguchi K. UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV) O (NHCHCO ) : Scope and applicability of Heisenberg model. Journal of Computational Chemistry. PMID 30341945 DOI: 10.1002/Jcc.25602  1
2018 Lamid-Ochir O, Nakajima T, Miyazaki M, Zhang X, Erdene K, Murakami T, Tsushima Y. Bioluminescence Image as a Quantitative Imaging Biomarker for Preclinical Evaluation of Cryoablation in a Murine Model. Journal of Vascular and Interventional Radiology : Jvir. PMID 29884506 DOI: 10.1016/j.jvir.2018.03.013  1
2018 Zhang X, Nakajima T, Kim M, Yamaguchi A, Lamid-Ochir O, Nguyen-Thu H, Bhattarai A, Hanaoka H, Tsushima Y. Activatable fluorescence detection of epidermal growth factor receptor positive mediastinal lymph nodes in murine lung cancer model. Plos One. 13: e0198224. PMID 29856819 DOI: 10.1371/journal.pone.0198224  1
2018 Shoji M, Isobe H, Shigeta Y, Nakajima T, Yamaguchi K. Concerted Mechanism of Water Insertion and O Release during the S to S Transition of the Oxygen-Evolving Complex in Photosystem II. The Journal of Physical Chemistry. B. PMID 29852735 DOI: 10.1021/Acs.Jpcb.8B03465  1
2018 Shimazaki T, Tashiro M, Nakajima T. Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells. Physical Chemistry Chemical Physics : Pccp. PMID 29781001 DOI: 10.1039/C7Cp08125A  1
2018 Shoji M, Isobe H, Tanaka A, Fukushima Y, Kawakami K, Umena Y, Kamiya N, Nakajima T, Yamaguchi K. Understanding Two Different Structures in the Dark Stable State of the Oxygen-Evolving Complex of Photosystem II: Applicability of the Jahn-Teller Deformation Formula. Chemphotochem. 2: 257-270. PMID 29577075 DOI: 10.1002/cptc.201700162  1
2018 Brela MZ, Boczar M, Malec LM, Wójcik MJ, Nakajima T. Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 197: 194-201. PMID 29395929 DOI: 10.1016/j.saa.2018.01.050  1
2018 Nguyen-Thu H, Hanaoka H, Nakajima T, Yamaguchi A, Nguyen-Cong T, Kartamihardja AAP, Tsushima Y. Early prediction of triple negative breast cancer response to cisplatin treatment using diffusion-weighted MRI and F-FDG-PET. Breast Cancer (Tokyo, Japan). 25: 334-342. PMID 29357023 DOI: 10.1007/s12282-018-0834-z  1
2018 Shoji M, Isobe H, Shigeta Y, Nakajima T, Yamaguchi K. The Reaction Mechanisms of O 2 Formation in Photosynthesis Seibutsu Butsuri. 58: 127-133. DOI: 10.2142/Biophys.58.127  1
2018 Yamaguchi K, Shoji M, Isobe H, Yamanaka S, Kawakami T, Yamada S, Katouda M, Nakajima T. Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II Molecular Physics. 116: 717-745. DOI: 10.1080/00268976.2018.1428375  1
2018 Sawada K, Nakajima T. High-throughput screening of perovskite oxynitride and oxide materials for visible-light photocatalysis Apl Materials. 6: 101103. DOI: 10.1063/1.5041784  1
2018 Shoji M, Isobe H, Shigeta Y, Nakajima T, Yamaguchi K. Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II Chemical Physics Letters. 698: 138-146. DOI: 10.1016/J.Cplett.2018.02.056  1
2017 Maitra R, Nakajima T. Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing. The Journal of Chemical Physics. 147: 204108. PMID 29195294 DOI: 10.1063/1.5000571  1
2017 Iriuchijima A, Fukushima Y, Nakajima T, Tsushima Y, Ogura A. SIMPLE METHOD OF SIZE-SPECIFIC DOSE ESTIMATES CALCULATION FROM PATIENT WEIGHT ON COMPUTED TOMOGRAPHY. Radiation Protection Dosimetry. 1-5. PMID 28981727 DOI: 10.1093/rpd/ncx100  1
2017 Nakajima T, Sawada K. Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer. The Journal of Physical Chemistry Letters. 8: 4826-4831. PMID 28927268 DOI: 10.1021/Acs.Jpclett.7B02203  1
2017 Takazaki A, Eda K, Osakai T, Nakajima T. Can Electron-rich Oxygen (O2-) Withdraw Electrons from Metal Centers? -A DFT Study on Oxoanion-caged Polyoxometalates. The Journal of Physical Chemistry. A. PMID 28926235 DOI: 10.1021/acs.jpca.7b05950  0.01
2017 Khairinisa MA, Takatsuru Y, Amano I, Erdene K, Nakajima T, Kameo S, Koyama H, Tsushima Y, Koibuchi N. The Effect of Perinatal Gadolinium-Based Contrast Agents on Adult Mice Behavior. Investigative Radiology. PMID 28915162 DOI: 10.1097/RLI.0000000000000417  1
2017 Mohr S, Dawson W, Wagner M, Caliste D, Nakajima T, Genovese L. Efficient computation of sparse matrix functions for large scale electronic structure calculations: The CheSS library. Journal of Chemical Theory and Computation. PMID 28873312 DOI: 10.1021/acs.jctc.7b00348  1
2017 Maitra R, Akinaga Y, Nakajima T. A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential. The Journal of Chemical Physics. 147: 074103. PMID 28830188 DOI: 10.1063/1.4985916  1
2017 Yonehara T, Nakajima T. A quantum dynamics method for excited electrons in molecular aggregate system using a group diabatic Fock matrix. The Journal of Chemical Physics. 147: 074110. PMID 28830170 DOI: 10.1063/1.4998746  0.01
2017 Heryanto YD, Hanaoka H, Nakajima T, Yamaguchi A, Tsushima Y. Applying near-infrared photoimmunotherapy to B-cell lymphoma: comparative evaluation with radioimmunotherapy in tumor xenografts. Annals of Nuclear Medicine. 31: 669-677. PMID 28741052 DOI: 10.1007/s12149-017-1197-9  1
2017 Erdene K, Nakajima T, Kameo S, Khairinisa MA, Lamid-Ochir O, Tumenjargal A, Koibuchi N, Koyama H, Tsushima Y. Organ retention of gadolinium in mother and pup mice: effect of pregnancy and type of gadolinium-based contrast agents. Japanese Journal of Radiology. 35: 568-573. PMID 28730467 DOI: 10.1007/s11604-017-0667-2  1
2017 Binh DD, Nakajima T, Otake H, Higuchi T, Tsushima Y. Iodine concentration calculated by dual-energy computed tomography (DECT) as a functional parameter to evaluate thyroid metabolism in patients with hyperthyroidism. Bmc Medical Imaging. 17: 43. PMID 28724406 DOI: 10.1186/s12880-017-0216-6  1
2017 Bhattarai A, Nakajima T, Sapkota S, Arisaka Y, Tokue A, Yonemoto Y, Tsushima Y. Diagnostic value of 18F-fluorodeoxyglucose uptake parameters to differentiate rheumatoid arthritis from other types of arthritis. Medicine. 96: e7130. PMID 28640086 DOI: 10.1097/MD.0000000000007130  1
2017 Shimazaki T, Nakajima T. A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode model. Physical Chemistry Chemical Physics : Pccp. 19: 12517-12526. PMID 28470287 DOI: 10.1039/C7Cp01455D  1
2017 Shoji M, Isobe H, Nakajima T, Shigeta Y, Suga M, Akita F, Shen JR, Yamaguchi K. Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures. Faraday Discussions. PMID 28276543 DOI: 10.1039/C6Fd00230G  1
2017 Shimazaki T, Kitaura K, Fedorov DG, Nakajima T. Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations. The Journal of Chemical Physics. 146: 084109. PMID 28249442 DOI: 10.1063/1.4976646  1
2017 Rekik N, Suleiman J, Blaise P, Wojcik MJ, Flakus HT, Nakajima T. Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl-H[combining right harpoon above] stretching band in the gaseous (CH)OHCl complex. Physical Chemistry Chemical Physics : Pccp. 19: 5917-5931. PMID 28177021 DOI: 10.1039/c7cp00165g  1
2017 Katouda M, Nakajima T. MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers. Journal of Computational Chemistry. 38: 489-507. PMID 28133838 DOI: 10.1002/Jcc.24701  1
2017 Akinaga Y, Nakajima T. Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules. The Journal of Physical Chemistry. A. 121: 827-835. PMID 28118002 DOI: 10.1021/Acs.Jpca.6B10921  1
2017 Gług M, Brela MZ, Boczar M, Turek AM, Boda Ł, Wójcik MJ, Nakajima T, Ozaki Y. Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid. The Journal of Physical Chemistry. B. 121: 479-489. PMID 28005373 DOI: 10.1021/acs.jpcb.6b10617  1
2017 Sunaguchi N, Yamakoshi Y, Nakajima T. A Color-Doppler Shear-Wave-Imaging Phase-reconstruction Method Using Four Color Flow Images. Ultrasonic Imaging. 39: 172-188. PMID 27903789 DOI: 10.1177/0161734616680985  1
2017 Kawakami T, Saito T, Sharma S, Yamanaka S, Yamada S, Nakajima T, Okumura M, Yamaguchi K. Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals Molecular Physics. 115: 2267-2284. DOI: 10.1080/00268976.2017.1337251  1
2017 Kawakami T, Sano S, Saito T, Sharma S, Shoji M, Yamada S, Takano Y, Yamanaka S, Okumura M, Nakajima T, Yamaguchi K. UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters Molecular Physics. 115: 2154-2167. DOI: 10.1080/00268976.2017.1301586  1
2017 Sano S, Kawakami T, Yoshimura S, Shoji M, Yamanaka S, Okumura M, Nakajima T, Yamaguchi K. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters) Polyhedron. 136: 159-169. DOI: 10.1016/J.Poly.2017.03.047  1
2016 Yamakoshi Y, Nakajima T, Kasahara T, Yamazaki M, Koda R, Sunaguchi N. Shear wave imaging of in vivo breast tissue by color Doppler shear wave elastography. Ieee Transactions On Ultrasonics, Ferroelectrics, and Frequency Control. PMID 27845658 DOI: 10.1109/TUFFC.2016.2626359  1
2016 Shimazaki T, Nakajima T. Application of the dielectric-dependent screened exchange potential approach to organic photocell materials. Physical Chemistry Chemical Physics : Pccp. 18: 27554-27563. PMID 27711664 DOI: 10.1039/c6cp04863c  1
2016 Katouda M, Naruse A, Hirano Y, Nakajima T. Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers. Journal of Computational Chemistry. 37: 2623-2633. PMID 27634573 DOI: 10.1002/Jcc.24491  1
2016 Ariyani W, Iwasaki T, Miyazaki W, Khongorzul E, Nakajima T, Kameo S, Koyama H, Tsushima Y, Koibuchi N. Effects of Gadolinium-Based Contrast Agents on Thyroid Hormone Receptor Action and Thyroid Hormone-Induced Cerebellar Purkinje Cell Morphogenesis. Frontiers in Endocrinology. 7: 115. PMID 27617003 DOI: 10.3389/fendo.2016.00115  1
2016 Beć KB, Futami Y, Wójcik MJ, Nakajima T, Ozaki Y. Spectroscopic and Computational Study of Acetic Acid and Its Cyclic Dimer in the Near-Infrared Region. The Journal of Physical Chemistry. A. 120: 6170-83. PMID 27482762 DOI: 10.1021/acs.jpca.6b04470  1
2016 Kartamihardja AA, Nakajima T, Kameo S, Koyama H, Tsushima Y. Distribution and clearance of retained gadolinium in the brain: differences between linear and macrocyclic gadolinium based contrast agents in a mouse model. The British Journal of Radiology. 20160509. PMID 27459250 DOI: 10.1259/bjr.20160509  1
2016 Shimazaki T, Nakajima T. Theoretical study on the cooperative exciton dissociation process based on dimensional and hot charge-transfer state effects in an organic photocell. The Journal of Chemical Physics. 144: 234906. PMID 27334193 DOI: 10.1063/1.4953905  1
2016 Kodaira S, Nakajima T, Arisaka Y, Tokue A, Higuchi T, Tsushima Y. Advantages of L-3-[(18)F] fluoro-alpha-methyl tyrosine over 2-[(18)F]-fluoro-2-deoxyglucose in detecting liver metastasis during positron emission tomography scan. Springerplus. 5: 618. PMID 27330884 DOI: 10.1186/s40064-016-2212-7  1
2016 Kartamihardja AA, Nakajima T, Kameo S, Koyama H, Tsushima Y. Impact of Impaired Renal Function on Gadolinium Retention After Administration of Gadolinium-Based Contrast Agents in a Mouse Model. Investigative Radiology. PMID 27299580 DOI: 10.1097/RLI.0000000000000295  1
2016 Kodaira S, Nakajima T, Takahashi R, Moriya S, Nakagawa T, Ohtake H, Tsushima Y. A case of intra-articular ganglion cysts of the knee joint: correlation between arthroscopic and magnetic resonance imaging. Bmc Medical Imaging. 16: 36. PMID 27146241 DOI: 10.1186/s12880-016-0138-8  1
2016 Sato K, Watanabe R, Hanaoka H, Nakajima T, Choyke PL, Kobayashi H. Comparative effectiveness of light emitting diodes (LEDs) and Lasers in near infrared photoimmunotherapy. Oncotarget. PMID 26885688 DOI: 10.18632/oncotarget.7365  1
2016 Chan B, Kawashima Y, Katouda M, Nakajima T, Hirao K. From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes. Journal of the American Chemical Society. PMID 26799740 DOI: 10.1021/Jacs.5B12518  1
2016 Yudistiro R, Arisaka Y, Tokue A, Nakajima T. Differentiation of sarcoidosis-lymphoma syndrome lesions: a case report on the use of two different positron emission tomography tracers. Bmc Medical Imaging. 16: 1. PMID 26746426 DOI: 10.1186/s12880-015-0104-x  1
2016 Kawashima Y, Sawada K, Nakajima T, Tachikawa M. Nuclear Quantum Effect on the Intermolecular Hydrogen Bond of Acetic Acid − phosphorous Acid Anion Cluster: an ab initio Path Integral Molecular Dynamics Study Journal of Computer Chemistry, Japan. 15: 203-209. DOI: 10.2477/Jccj.2016-0043  1
2016 Matsui T, Imamura Y, Osaka I, Takimiya K, Nakajima T. Analyses of Thiophene-Based Donor–Acceptor Semiconducting Polymers toward Designing Optical and Conductive Properties: A Theoretical Perspective Journal of Physical Chemistry C. 120: 8305-8314. DOI: 10.1021/Acs.Jpcc.5B05794  1
2016 Shoji M, Isobe H, Nakajima T, Yamaguchi K. Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures Chemical Physics Letters. 658: 354-363. DOI: 10.1016/J.Cplett.2016.06.067  1
2016 Imamura Y, Kamiya M, Nakajima T. Theoretical study on spin-forbidden transitions of osmium complexes by two-component relativistic time-dependent density functional theory Chemical Physics Letters. 648: 60-65. DOI: 10.1016/J.Cplett.2016.01.018  1
2016 Shimazaki T, Nakajima T. Gaussian-based range-separation approach on Hartree-Fock exchange interaction and second-order perturbation theory Chemical Physics Letters. 647: 132-138. DOI: 10.1016/j.cplett.2015.12.069  1
2015 Shintawati R, Achmad A, Higuchi T, Shimada H, Hirasawa H, Arisaka Y, Takahashi A, Nakajima T, Tsushima Y. Evaluation of bone scan index change over time on automated calculation in bone scintigraphy. Annals of Nuclear Medicine. PMID 26373556 DOI: 10.1007/s12149-015-1021-3  1
2015 Takagi N, Ishimura K, Matsui M, Fukuda R, Matsui T, Nakajima T, Ehara M, Sakaki S. How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study. Journal of the American Chemical Society. 137: 8593-602. PMID 26076323 DOI: 10.1021/Jacs.5B04337  1
2015 Asoh TA, Nakajima T, Matsuyama T, Kikuchi A. Surface-Functionalized Biodegradable Nanoparticles Consisting of Amphiphilic Graft Polymers Prepared by Radical Copolymerization of 2-Methylene-1,3-Dioxepane and Macromonomers. Langmuir : the Acs Journal of Surfaces and Colloids. 31: 6879-85. PMID 26047951 DOI: 10.1021/acs.langmuir.5b01149  0.01
2015 Hanaoka H, Nakajima T, Sato K, Watanabe R, Phung Y, Gao W, Harada T, Kim I, Paik CH, Choyke PL, Ho M, Kobayashi H. Photoimmunotherapy of hepatocellular carcinoma-targeting Glypican-3 combined with nanosized albumin-bound paclitaxel. Nanomedicine (London, England). 10: 1139-47. PMID 25929570 DOI: 10.2217/Nnm.14.194  1
2015 Shimazaki T, Nakajima T. Theoretical study of exciton dissociation through hot states at donor-acceptor interface in organic photocell. Physical Chemistry Chemical Physics : Pccp. 17: 12538-44. PMID 25898910 DOI: 10.1039/C5Cp00740B  1
2015 Tokue A, Higuchi T, Arisaka Y, Nakajima T, Tokue H, Tsushima Y. Role of F-18 FDG PET/CT in assessing IgG4-related disease with inflammation of head and neck glands. Annals of Nuclear Medicine. 29: 499-505. PMID 25877159 DOI: 10.1007/s12149-015-0969-3  1
2015 Sato K, Nakajima T, Choyke PL, Kobayashi H. Selective cell elimination in vitro and in vivo from tissues and tumors using antibodies conjugated with a near infrared phthalocyanine. Rsc Advances. 5: 25105-25114. PMID 25866624 DOI: 10.1039/C4RA13835J  1
2015 Shimazaki T, Nakajima T. Theoretical study of a screened Hartree-Fock exchange potential using position-dependent atomic dielectric constants. The Journal of Chemical Physics. 142: 074109. PMID 25702004 DOI: 10.1063/1.4908061  1
2015 Ootani Y, Akinaga Y, Nakajima T. Theoretical investigation of enantioselectivity of cage-like supramolecular assembly: the insights into the shape complementarity and host-guest interaction. Journal of Computational Chemistry. 36: 459-66. PMID 25565267 DOI: 10.1002/Jcc.23821  1
2015 Sato K, Hanaoka H, Watanabe R, Nakajima T, Choyke PL, Kobayashi H. Near infrared photoimmunotherapy in the treatment of disseminated peritoneal ovarian cancer. Molecular Cancer Therapeutics. 14: 141-50. PMID 25416790 DOI: 10.1158/1535-7163.MCT-14-0658  1
2015 Opina AC, Wong KJ, Griffiths GL, Turkbey BI, Bernardo M, Nakajima T, Kobayashi H, Choyke PL, Vasalatiy O. Preparation and long-term biodistribution studies of a PAMAM dendrimer G5-Gd-BnDOTA conjugate for lymphatic imaging. Nanomedicine (London, England). 10: 1423-37. PMID 25392239 DOI: 10.2217/Nnm.14.113  1
2015 Shoji M, Isobe H, Yamanaka S, Umena Y, Kawakami K, Kamiya N, Shen JR, Nakajima T, Yamaguchi K. Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II Molecular Physics. 113: 359-384. DOI: 10.1080/00268976.2014.960021  1
2015 Asoh TA, Nakajima T, Matsuyama T, Kikuchi A. Surface-Functionalized Biodegradable Nanoparticles Consisting of Amphiphilic Graft Polymers Prepared by Radical Copolymerization of 2-Methylene-1,3-Dioxepane and Macromonomers Langmuir. 31: 6879-6885. DOI: 10.1021/acs.langmuir.5b01149  1
2015 Shoji M, Isobe H, Nakajima T, Yamaguchi K. Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II Chemical Physics Letters. 640: 23-30. DOI: 10.1016/j.cplett.2015.10.006  1
2015 Imamura Y, Kamiya M, Nakajima T. Two-component relativistic time-dependent density functional theory study on spin-forbidden transitions for metal polypyridyl complexes Chemical Physics Letters. 635: 152-156. DOI: 10.1016/J.Cplett.2015.06.057  1
2015 Shimazaki T, Nakajima T. Gaussian-based cutoff scheme on Hartree-Fock exchange term of dielectric-dependent potential Chemical Physics Letters. 634: 83-87. DOI: 10.1016/J.Cplett.2015.06.001  1
2015 Shoji M, Isobe H, Yamanaka S, Umena Y, Kawakami K, Kamiya N, Shen JR, Nakajima T, Yamaguchi K. Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation-Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II Advances in Quantum Chemistry. 70: 325-413. DOI: 10.1016/bs.aiq.2014.10.001  1
2015 Nakajima T, Katouda M, Kamiya M, Nakatsuka Y. NTChem: A high‐performance software package for quantum molecular simulation International Journal of Quantum Chemistry. 115: 349-359. DOI: 10.1002/Qua.24860  1
2014 Fukushima Y, Taketomi-Takahashi A, Nakajima T, Tsushima Y. PREFECTURE-WIDE MULTI-CENTRE RADIATION DOSE SURVEY AS A USEFUL TOOL FOR CT DOSE OPTIMISATION: REPORT OF GUNMA RADIATION DOSE STUDY. Radiation Protection Dosimetry. PMID 25344887 DOI: 10.1093/rpd/ncu323  1
2014 Sugahara K, Satake N, Kamata K, Nakajima T, Mizuno N. A basic germanodecatungstate with a -7 charge: efficient chemoselective acylation of primary alcohols. Angewandte Chemie (International Ed. in English). 53: 13248-52. PMID 25264017 DOI: 10.1002/anie.201405212  1
2014 Liang CP, Nakajima T, Watanabe R, Sato K, Choyke PL, Chen Y, Kobayashi H. Real-time monitoring of hemodynamic changes in tumor vessels during photoimmunotherapy using optical coherence tomography. Journal of Biomedical Optics. 19: 98004. PMID 25253195 DOI: 10.1117/1.JBO.19.9.098004  1
2014 Shimazaki T, Nakajima T. Dielectric-dependent screened Hartree-Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations. The Journal of Chemical Physics. 141: 114109. PMID 25240347 DOI: 10.1063/1.4895623  1
2014 Watanabe R, Sato K, Hanaoka H, Harada T, Nakajima T, Kim I, Paik CH, Wu AM, Choyke PL, Kobayashi H. Minibody-indocyanine green based activatable optical imaging probes: the role of short polyethylene glycol linkers. Acs Medicinal Chemistry Letters. 5: 411-5. PMID 24900850 DOI: 10.1021/Ml400533Y  1
2014 Kumasaka S, Arisaka Y, Tokue A, Higuchi T, Nakajima T, Tsushima Y. A case of multiple hepatic angiomyolipomas with high (18) F-fluorodeoxyglucose uptake. Bmc Medical Imaging. 14: 17. PMID 24885757 DOI: 10.1186/1471-2342-14-17  1
2014 Nakajima T, Sato K, Hanaoka H, Watanabe R, Harada T, Choyke PL, Kobayashi H. The effects of conjugate and light dose on photo-immunotherapy induced cytotoxicity. Bmc Cancer. 14: 389. PMID 24885589 DOI: 10.1186/1471-2407-14-389  1
2014 Ali T, Nakajima T, Sano K, Sato K, Choyke PL, Kobayashi H. Dynamic fluorescent imaging with indocyanine green for monitoring the therapeutic effects of photoimmunotherapy. Contrast Media & Molecular Imaging. 9: 276-82. PMID 24706611 DOI: 10.1002/cmmi.1570  1
2014 Uehara K, Miyachi T, Nakajima T, Mizuno N. Effects of heteroatoms on electronic states of divanadium-substituted γ-Keggin-type polyoxometalates. Inorganic Chemistry. 53: 3907-18. PMID 24673422 DOI: 10.1021/ic5005209  1
2014 Sato K, Watanabe R, Hanaoka H, Harada T, Nakajima T, Kim I, Paik CH, Choyke PL, Kobayashi H. Photoimmunotherapy: comparative effectiveness of two monoclonal antibodies targeting the epidermal growth factor receptor. Molecular Oncology. 8: 620-32. PMID 24508062 DOI: 10.1016/J.Molonc.2014.01.006  1
2014 Turkbey B, Kobayashi H, Hoyt RF, Choyke PL, Nakajima T, Griffiths GL, Bernardo M, Rialon K, Fishman SJ, Sena LM. Magnetic resonance lymphography of the thoracic duct after interstitial injection of gadofosveset trisodium: a pilot dosing study in a porcine model. Lymphatic Research and Biology. 12: 32-6. PMID 24502282 DOI: 10.1089/Lrb.2013.0029  1
2014 Nakajima T, Sano K, Sato K, Watanabe R, Harada T, Hanaoka H, Choyke PL, Kobayashi H. Fluorescence-lifetime molecular imaging can detect invisible peritoneal ovarian tumors in bloody ascites. Cancer Science. 105: 308-14. PMID 24479901 DOI: 10.1111/cas.12343  1
2014 Harada T, Sano K, Sato K, Watanabe R, Yu Z, Hanaoka H, Nakajima T, Choyke PL, Ptaszek M, Kobayashi H. Activatable organic near-infrared fluorescent probes based on a bacteriochlorin platform: synthesis and multicolor in vivo imaging with a single excitation. Bioconjugate Chemistry. 25: 362-9. PMID 24450401 DOI: 10.1021/bc4005238  1
2014 Sano K, Nakajima T, Choyke PL, Kobayashi H. The effect of photoimmunotherapy followed by liposomal daunorubicin in a mixed tumor model: a demonstration of the super-enhanced permeability and retention effect after photoimmunotherapy. Molecular Cancer Therapeutics. 13: 426-32. PMID 24356818 DOI: 10.1158/1535-7163.MCT-13-0633  1
2014 Nakajima T, Turkbey B, Sano K, Sato K, Bernardo M, Hoyt RF, Choyke PL, Kobayashi H. MR lymphangiography with intradermal gadofosveset and human serum albumin in mice and primates. Journal of Magnetic Resonance Imaging : Jmri. 40: 691-7. PMID 24123370 DOI: 10.1002/jmri.24395  1
2014 Shimazaki T, Kosugi T, Nakajima T. Range-separation density-fitting band structure calculation with Gaussian auxiliary function Journal of the Physical Society of Japan. 83. DOI: 10.7566/JPSJ.83.054702  1
2013 Katouda M, Nakajima T. MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller-Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers. Journal of Chemical Theory and Computation. 9: 5373-80. PMID 26592275 DOI: 10.1021/ct400795v  1
2013 Nakajima T, Sano K, Choyke PL, Kobayashi H. Improving the efficacy of Photoimmunotherapy (PIT) using a cocktail of antibody conjugates in a multiple antigen tumor model. Theranostics. 3: 357-65. PMID 23781283 DOI: 10.7150/thno.5908  1
2013 Sano K, Nakajima T, Ali T, Bartlett DW, Wu AM, Kim I, Paik CH, Choyke PL, Kobayashi H. Activatable fluorescent cys-diabody conjugated with indocyanine green derivative: consideration of fluorescent catabolite kinetics on molecular imaging. Journal of Biomedical Optics. 18: 101304. PMID 23752742 DOI: 10.1117/1.Jbo.18.10.101304  1
2013 Sano K, Nakajima T, Miyazaki K, Ohuchi Y, Ikegami T, Choyke PL, Kobayashi H. Short PEG-linkers improve the performance of targeted, activatable monoclonal antibody-indocyanine green optical imaging probes. Bioconjugate Chemistry. 24: 811-6. PMID 23600922 DOI: 10.1021/bc400050k  1
2013 Sano K, Mitsunaga M, Nakajima T, Choyke PL, Kobayashi H. Acute cytotoxic effects of photoimmunotherapy assessed by 18F-FDG PET. Journal of Nuclear Medicine : Official Publication, Society of Nuclear Medicine. 54: 770-5. PMID 23536226 DOI: 10.2967/jnumed.112.112110  1
2013 Sano K, Nakajima T, Choyke PL, Kobayashi H. Markedly enhanced permeability and retention effects induced by photo-immunotherapy of tumors. Acs Nano. 7: 717-24. PMID 23214407 DOI: 10.1021/nn305011p  1
2012 Nakatsuka Y, Nakajima T. Relativistic diffusion Monte Carlo method: zeroth-order regular approximation-diffusion Monte Carlo method in a spin-free formalism. The Journal of Chemical Physics. 137: 154103. PMID 23083144 DOI: 10.1063/1.4757254  1
2012 Lim J, Turkbey B, Bernardo M, Bryant LH, Garzoni M, Pavan GM, Nakajima T, Choyke PL, Simanek EE, Kobayashi H. Gadolinium MRI contrast agents based on triazine dendrimers: relaxivity and in vivo pharmacokinetics. Bioconjugate Chemistry. 23: 2291-9. PMID 23035964 DOI: 10.1021/Bc300461R  1
2012 Mitsunaga M, Nakajima T, Sano K, Kramer-Marek G, Choyke PL, Kobayashi H. Immediate in vivo target-specific cancer cell death after near infrared photoimmunotherapy. Bmc Cancer. 12: 345. PMID 22873679 DOI: 10.1186/1471-2407-12-345  1
2012 Nakajima T, Sano K, Mitsunaga M, Choyke PL, Kobayashi H. Real-time monitoring of in vivo acute necrotic cancer cell death induced by near infrared photoimmunotherapy using fluorescence lifetime imaging. Cancer Research. 72: 4622-8. PMID 22800710 DOI: 10.1158/0008-5472.CAN-12-1298  1
2012 Alexander VM, Sano K, Yu Z, Nakajima T, Choyke PL, Ptaszek M, Kobayashi H. Galactosyl human serum albumin-NMP1 conjugate: a near infrared (NIR)-activatable fluorescence imaging agent to detect peritoneal ovarian cancer metastases. Bioconjugate Chemistry. 23: 1671-9. PMID 22799539 DOI: 10.1021/bc3002419  1
2012 Sano K, Mitsunaga M, Nakajima T, Choyke PL, Kobayashi H. In vivo breast cancer characterization imaging using two monoclonal antibodies activatably labeled with near infrared fluorophores. Breast Cancer Research : Bcr. 14: R61. PMID 22510481 DOI: 10.1186/bcr3167  1
2012 Mitsunaga M, Nakajima T, Sano K, Choyke PL, Kobayashi H. Near-infrared theranostic photoimmunotherapy (PIT): repeated exposure of light enhances the effect of immunoconjugate. Bioconjugate Chemistry. 23: 604-9. PMID 22369484 DOI: 10.1021/bc200648m  1
2012 Nakajima T, Hirao K. The Douglas-Kroll-Hess approach. Chemical Reviews. 112: 385-402. PMID 21678899 DOI: 10.1021/Cr200040S  1
2012 Yoshizawa T, Nakajima T. A new computational scheme for the spin-orbit part of zero-field splitting tensor Chemical Physics Letters. 549: 108-112. DOI: 10.1016/j.cplett.2012.08.045  1
2011 Kuwahara Y, Nishizawa K, Nakajima T, Kamegawa T, Mori K, Yamashita H. Enhanced catalytic activity on titanosilicate molecular sieves controlled by cation-π interactions. Journal of the American Chemical Society. 133: 12462-5. PMID 21780797 DOI: 10.1021/Ja205699D  1
2011 Nakajima T, Mitsunaga M, Bander NH, Heston WD, Choyke PL, Kobayashi H. Targeted, activatable, in vivo fluorescence imaging of prostate-specific membrane antigen (PSMA) positive tumors using the quenched humanized J591 antibody-indocyanine green (ICG) conjugate. Bioconjugate Chemistry. 22: 1700-5. PMID 21740058 DOI: 10.1021/bc2002715  1
2011 Miyazaki M, Aoki J, Miyazaki A, Nakajima T, Koyama Y, Shinozaki T, Endo K. Percutaneous radiofrequency ablation of osteoid osteoma using cool-tip electrodes without the cooling system. Japanese Journal of Radiology. 29: 138-43. PMID 21359939 DOI: 10.1007/s11604-010-0529-7  1
2011 Yoshizawa T, Nakajima T. Second-order generalized unrestricted Møller-Plesset perturbation theory for the spin-orbit part of zero-field splitting tensors Chemical Physics Letters. 515: 296-301. DOI: 10.1016/j.cplett.2011.09.018  1
2011 Mizukami W, Nakajima T, Hirao K, Yanai T. A dual-level approach to four-component relativistic density-functional theory Chemical Physics Letters. 508: 177-181. DOI: 10.1016/J.Cplett.2011.04.031  1
2010 Kurashige Y, Nakajima T, Sato T, Hirao K. Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method. The Journal of Chemical Physics. 132: 244107. PMID 20590181 DOI: 10.1063/1.3457363  1
2010 Nakatsuka Y, Nakajima T, Hirao K. Electron-nucleus cusp correction scheme for the relativistic zeroth-order regular approximation quantum Monte Carlo method. The Journal of Chemical Physics. 132: 174108. PMID 20459157 DOI: 10.1063/1.3418557  1
2010 Nakatsuka Y, Nakajima T, Nakata M, Hirao K. Relativistic quantum Monte Carlo method using zeroth-order regular approximation Hamiltonian. The Journal of Chemical Physics. 132: 054102. PMID 20136300 DOI: 10.1063/1.3298912  1
2009 Nakajima T. Recent development of large-scale molecular theory Aip Conference Proceedings. 1148: 674-676. DOI: 10.1063/1.3225400  1
2009 Tsuji T, Onoda M, Otani Y, Ohwada T, Nakajima T, Hirao K. Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values Chemical Physics Letters. 473: 196-200. DOI: 10.1016/J.Cplett.2009.03.066  1
2009 Ishikawa ST, Nakajima T. The reaction of N2O5 with H3O+: A first-principles direct molecular dynamics study of acid-catalyzed reactive uptake of N2O5 International Journal of Quantum Chemistry. 109: 2143-2148. DOI: 10.1002/Qua.22071  0.01
2008 Watson MA, Kurashige Y, Nakajima T, Hirao K. Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method. The Journal of Chemical Physics. 128: 054105. PMID 18266443 DOI: 10.1063/1.2831914  1
2008 Yui H, Nakajima T, Hirao K, Sawada T. Electron-enhanced vibrational spectroscopy: a theoretical approach. Analytical Sciences : the International Journal of the Japan Society For Analytical Chemistry. 24: 111-4. PMID 18187858 DOI: 10.2116/Analsci.24.111  1
2008 Tokura S, Sato T, Tsuneda T, Nakajima T, Hirao K. A dual-level state-specific time-dependent density-functional theory. Journal of Computational Chemistry. 29: 1187-97. PMID 18161684 DOI: 10.1002/Jcc.20871  1
2007 Kurashige Y, Nakajima T, Kurashige S, Hirao K, Nishikitani Y. Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells. The Journal of Physical Chemistry. A. 111: 5544-8. PMID 17539619 DOI: 10.1021/Jp0720688  1
2007 Kurashige Y, Nakajima T, Hirao K. Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals. The Journal of Chemical Physics. 126: 144106. PMID 17444700 DOI: 10.1063/1.2716638  1
2007 Yanai T, Harrison RJ, Nakajima T, Ishikawa Y, Hirao K. New implementation of molecular double point-group symmetry in four-component relativistic Gaussian-type spinors International Journal of Quantum Chemistry. 107: 1382-1389. DOI: 10.1002/Qua.21266  1
2006 Abe M, Nakajima T, Hirao K. The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian. The Journal of Chemical Physics. 125: 234110. PMID 17190550 DOI: 10.1063/1.2404666  1
2006 Nakajima T, Hane S, Hirao K. Theoretical study of valence photoelectron spectra of Re(CO)5X (X=Cl, Br, and I): a spin-orbit DK3 symmetry-adapted cluster/symmetry-adapted cluster-configuration interaction study. The Journal of Chemical Physics. 124: 224307. PMID 16784274 DOI: 10.1063/1.2206186  1
2006 Nakajima T, Hirao K. A dual-level approach to density-functional theory. The Journal of Chemical Physics. 124: 184108. PMID 16709098 DOI: 10.1063/1.2198529  1
2006 Nakajima T, Hirao K. An approximate second-order Møller–Plesset perturbation approach for large molecular calculations Chemical Physics Letters. 427: 225-229. DOI: 10.1016/J.Cplett.2006.06.059  1
2006 Kurashige Y, Nakajima T, Hirao K. Adaptive density partitioning technique in the auxiliary plane wave method Chemical Physics Letters. 417: 241-245. DOI: 10.1016/J.Cplett.2005.10.027  1
2005 Abe M, Mori S, Nakajima T, Hirao K. Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study Chemical Physics. 311: 129-137. DOI: 10.1016/J.Chemphys.2004.09.035  1
2005 Nakajima T, Hirao K. Recent Development of Relativistic Molecular Theory Monatshefte Fur Chemie. 136: 965-986. DOI: 10.1007/S00706-005-0304-0  1
2004 Nakajima T, Hirao K. Pseudospectral approach to relativistic molecular theory. The Journal of Chemical Physics. 121: 3438-45. PMID 15303907 DOI: 10.1063/1.1775791  1
2004 Hirata S, Yanai T, de Jong WA, Nakajima T, Hirao K. Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides. The Journal of Chemical Physics. 120: 3297-310. PMID 15268484 DOI: 10.1063/1.1639361  1
2004 Abe M, Yanai T, Nakajima T, Hirao K. A four-index transformation in Dirac's four-component relativistic theory Chemical Physics Letters. 388: 68-73. DOI: 10.1016/J.Cplett.2004.02.030  1
2003 Nakajima T. Relativistic Molecular Theory Bulletin of the Korean Chemical Society. 24: 809-811. DOI: 10.5012/Bkcs.2003.24.6.809  0.01
2003 Ikeda S, Nakajima T, Hirao K. A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH Molecular Physics. 101: 105-110. DOI: 10.1080/00268970210158696  1
2003 Nakajima T, Hirao K. Extended Douglas–Kroll transformations applied to the relativistic many-electron Hamiltonian Journal of Chemical Physics. 119: 4105-4111. DOI: 10.1063/1.1594173  1
2003 Paulovič J, Nakajima T, Hirao K, Lindh R, Malmqvist PÅ. Relativistic and correlated calculations on the ground and excited states of ThO Journal of Chemical Physics. 119: 798-805. DOI: 10.1063/1.1578053  1
2003 Fedorov DG, Nakajima T, Hirao K. An ab initio study of excited states of U and UF Journal of Chemical Physics. 118: 4970-4975. DOI: 10.1063/1.1545105  1
2003 Yui H, Nakajima T, Hirao K, Sawada T. Enhancement of the Stimulated Raman Scattering of Benzene-Toluene Mixtures under Strong Excitation Condition in the Liquid Phase Journal of Physical Chemistry A. 107: 968-973. DOI: 10.1021/Jp021993L  1
2002 Nakajima T, Yanai T, Hirao K. Relativistic electronic structure theory. Journal of Computational Chemistry. 23: 847-60. PMID 12012361 DOI: 10.1002/Jcc.10059  1
2002 Nakajima T, Tsuneda T, Nakano H, Hirao K. Recent Advances In Electronic Structure Theory Journal of Theoretical and Computational Chemistry. 1: 109-136. DOI: 10.1142/S0219633602000105  1
2002 Abe M, Nakajima T, Hirao K. A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states Journal of Chemical Physics. 117: 7960-7967. DOI: 10.1063/1.1494981  1
2002 Paulovič J, Nakajima T, Hirao K, Seijo L. Third-order Douglas-Kroll ab initio model potential for actinide elements Journal of Chemical Physics. 117: 3597-3604. DOI: 10.1063/1.1483850  1
2002 Yanai T, Nakajima T, Ishikawa Y, Hirao K. A highly efficient algorithm for electron repulsion integrals over relativistic four-component Gaussian-type spinors Journal of Chemical Physics. 116: 10122-10128. DOI: 10.1063/1.1479351  1
2002 Nakajima T, Hirao K. Accurate relativistic Gaussian basis sets determined by the third-order Douglas–Kroll approximation with a finite-nucleus model Journal of Chemical Physics. 116: 8270-8275. DOI: 10.1063/1.1470496  1
2002 Ishikawa Y, Nakajima T, Yanai T, Hirao K. Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex Chemical Physics Letters. 363: 458-464. DOI: 10.1016/S0009-2614(02)01207-1  1
2002 Tsuchiya T, Nakajima T, Hirao K, Seijo L. A third-order Douglas-Kroll ab initio model potential for the lanthanides Chemical Physics Letters. 361: 334-340. DOI: 10.1016/S0009-2614(02)00953-3  1
2001 Nakajima T, Hirao K. Relativistic Effects for Polarizabilities and Hyperpolarizabilities of Rare Gas Atoms Chemistry Letters. 2001: 766-767. DOI: 10.1246/Cl.2001.766  1
2001 Yamashita H, Nishimura M, Bessho H, Takada S, Nakajima T, Hada M, Nakatsuji H, Anpo M. Effect of ion-exchanged alkali metal cations on the photolysis of 2-pentanone included within ZSM-5 zeolite cavities: a study of ab initio molecular orbital calculations Research On Chemical Intermediates. 27: 89-102. DOI: 10.1163/156856701745159  1
2001 Yanai T, Iikura H, Nakajima T, Ishikawa Y, Hirao K. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems Journal of Chemical Physics. 115: 8267-8273. DOI: 10.1063/1.1412252  1
2001 Tsuchiya T, Abe M, Nakajima T, Hirao K. Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation Journal of Chemical Physics. 115: 4463-4472. DOI: 10.1063/1.1390515  1
2001 Akinaga Y, Nakajima T, Hirao K. A density functional study on the adsorption of methanethiolate on the (111) surfaces of noble metals Journal of Chemical Physics. 114: 8555-8564. DOI: 10.1063/1.1366336  1
2001 Motegi K, Nakajima T, Hirao K, Seijo L. The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian Journal of Chemical Physics. 114: 6000-6006. DOI: 10.1063/1.1356735  1
2001 Yanai T, Nakajima T, Ishikawa Y, Hirao K. A new computational scheme for the Dirac–Hartree–Fock method employing an efficient integral algorithm Journal of Chemical Physics. 114: 6526-6538. DOI: 10.1063/1.1356012  1
2001 Nakano H, Nakajima T, Tsuneda T, Hirao K. Research activities of the theoretical chemistry group at the University of Tokyo Journal of Molecular Structure-Theochem. 573: 91-128. DOI: 10.1016/S0166-1280(01)00546-2  1
2001 Yanagisawa S, Nakajima T, Tsuneda T, Hirao K. The relativistic effect on energies of light elements: a RESC-BOP study Journal of Molecular Structure-Theochem. 537: 63-70. DOI: 10.1016/S0166-1280(00)00662-X  1
2001 Fedorov DG, Nakajima T, Hirao K. Analytic gradient for the relativistic elimination of small components (RESCs) approach Chemical Physics Letters. 335: 183-187. DOI: 10.1016/S0009-2614(01)00023-9  1
2000 Nakajima T, Koga K, Hirao K. Theoretical study of valence photoelectron spectrum of OsO4: A spin-orbit RESC-CASPT2 study Journal of Chemical Physics. 112: 10142-10148. DOI: 10.1063/1.481654  1
2000 Nakajima T, Hirao K. The higher-order Douglas–Kroll transformation Journal of Chemical Physics. 113: 7786-7789. DOI: 10.1063/1.1316037  1
2000 Nakajima T, Hirao K. Numerical illustration of third-order Douglas–Kroll method: atomic and molecular properties of superheavy element 112 Chemical Physics Letters. 329: 511-516. DOI: 10.1016/S0009-2614(00)01035-6  1
1999 Choe Y, Nakajima T, Hirao K, Lindh R. Theoretical Study Of The Electronic Ground State Of Iron(Ii) Porphine. Ii Journal of Chemical Physics. 111: 3837-3845. DOI: 10.1063/1.479687  1
1999 Nakajima T, Yamashita K. Ab initio study of aluminum chemical vapor deposition from dimethylaluminum hydride: a gas phase reaction mechanism Journal of Molecular Structure-Theochem. 490: 155-166. DOI: 10.1016/S0166-1280(99)00096-2  0.01
1999 Nakajima T, Suzumura T, Hirao K. A new relativistic scheme in Dirac–Kohn–Sham theory Chemical Physics Letters. 304: 271-277. DOI: 10.1016/S0009-2614(99)00304-8  1
1999 Nakajima T, Hirao K. A new relativistic theory: a relativistic scheme by eliminating small components (RESC) Chemical Physics Letters. 302: 383-391. DOI: 10.1016/S0009-2614(99)00150-5  1
1999 Nakajima T, Nakatsuji H. Second-order perturbative approximation to the SAC/SAC-CI method Chemical Physics Letters. 300: 1-8. DOI: 10.1016/S0009-2614(98)01363-3  0.04
1999 Suzumura T, Nakajima T, Hirao K. Ground-state properties of MH, MCl, and M2 (M=Cu, Ag, and Au) calculated by a scalar relativistic density functional theory International Journal of Quantum Chemistry. 75: 757-766. DOI: 10.1002/(Sici)1097-461X(1999)75:4/5<757::Aid-Qua42>3.0.Co;2-R  1
1998 Ishikawa Y, Nakajima T, Hada M, Nakatsuji H. Relativistic theory of the magnetic shielding constant:: a Dirac–Fock finite perturbation study Chemical Physics Letters. 283: 119-124. DOI: 10.1016/S0009-2614(97)01307-9  1
1997 Yamashita H, Sato N, Anpo M, Nakajima T, Hada M, Nakatsuji H. Photochemistry of alkyl ketones included within the zeolite cavities: The effect of ion-exchanged alkali metal cations and types of zeolites Studies in Surface Science and Catalysis. 105: 1141-1148. DOI: 10.1016/S0167-2991(97)80750-1  1
1997 Nakajima T, Nakatsuji H. Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method Chemical Physics Letters. 280: 79-84. DOI: 10.1016/S0009-2614(97)01097-X  1
1997 Nakatsuji H, Hu Z, Nakajima T. Spin-orbit effect on the magnetic shielding constant: niobium hexahalides and titanium tetrahalides Chemical Physics Letters. 275: 429-436. DOI: 10.1016/S0009-2614(97)00757-4  1
1995 Nakatsuji H, Nakajima T, Hada M, Takashima H, Tanaka S. Spin—orbit effect on the magnetic shielding constant using the ab initio UHF method: silicon tetrahalides Chemical Physics Letters. 247: 418-424. DOI: 10.1016/S0009-2614(95)01266-4  1
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