"Tomofumi Tada,Junjie Wang,Hideo Hosono","First principles evolutionary search for new electrides along the dimensionality of anionic electrons",,"Journal of Computer Chemistry-Japan",,"Vol. 16",,"  135-138",2017,Dec.
"多田朋史","第一原理計算と並列化動的モンテカルロ計算による原子スケールからの大規模長時間ダイナミクスに基づく固体イオニクス現象の理解に向けて","第43回固体イオニクス討論会",,,,,,2017,Dec.
"多田朋史,竹本整司,細野秀雄","第一原理計算と並列化動的モンテカルロ計算によるCaH2のヒドリド伝導ダイナミクス","第43回固体イオニクス討論会",,,,,,2017,Dec.
"Ye Tiannan,Yangfan Lu,jiang li,Takuya Nakao,Hongsheng Yang,Tomofumi Tada,Masaaki Kitano,HIDEO HOSONO","Copper-Based Intermetallic Electride Catalyst for Chemoselective Hydrogenation Reactions",,"J. AM. CHEM. SOC.",,"vol. 139","no. 47","pp. 17089?17097",2017,Nov.
"多田朋史,ワンジュンジエ,細野秀雄","遺伝的アルゴリズムと第一原理計算を用いた新規エレクトライド材料探索","日本コンピュータ化学会",,,,,,2017,Oct.
"田中裕也,加藤佑弥,藤井慎太郎,多田朋史,木口学,穐田宗隆","末端に金アセチリドを修飾した有機金属ポリイン分子ワイヤーの単分子電気伝導度測定","第7回 CSJ化学フェスタ",,,,,,2017,Oct.
"Junjie Wang,Kota Hanzawa,Hidenori Hiramatsu,Junghwan Kim,Naoto Umezawa,Koki Iwanaka,Tomofumi Tada,Hideo Hosono","Exploration of Stable Strontium Phosphide-Based Electrides: Theoretical Structure Prediction and Experimental Validation",,"Journal of the American Chemical Society","American Chemical Society","Vol. 139","No. 44","pp. 15668?15680",2017,Oct.
"中尾琢哉,多田朋史,北野政明,細野秀雄","第一原理計算を用いた Ru/[Ca2N]+H−触媒による アンモニア合成の反応経路解析","第120回触媒討論会",,,,,,2017,Sept.
"加藤佑弥,田中裕也,藤井慎太郎,多田朋史,木口学,穐田宗隆","末端に金アセチリドを修飾した有機金属分子ワイヤーの単分子電気伝導度測定","第67回 錯体化学討論会",,,,,,2017,Sept.
"アルベルト・イスカンダロフ,多田朋史","SOFCアノード三相界面電極反応におけるドーパント依存性に関する第一原理計算","第13回固体イオニクスセミナー",,,,,,2017,Sept.
"Takuya Nakao,Tomofumi Tada,HIDEO HOSONO","First-principles study on Ru-based intermetallic alloy loaded on hydrides for efficient ammonia synthesis","E-MRS 2017 Fall Meeting",,,,,,2017,Sept.
"Hitoshi Abe,Yasuhiro  Niwa,Masaaki Kitano,yasunori inoue,Masato Sasase,Takuya Nakao,Tomofumi Tada,Toshiharu Yokoyama,MICHIKAZU HARA,HIDEO HOSONO","Anchoring Bond between Ru and N Atoms of Ru/Ca2NH Catalyst: Crucial for the High Ammonia Synthesis Activity",,"The Journal of Physical Chemistry C",,"vol. 121","no. 38","pp. 20900?20904",2017,Sept.
"Tomofumi Tada,Takuya Nakao,Hideo Hosono","First-Principles Study on Essential role of Metal Hydrides for Ammonia Synthesis","The 10th International Conference on the Science and Technology for Advanced Ceramic (STAC-10)",,,,,,2017,Aug.
"Shixue Liu,Arief Mohammad,Kazuya Mihara,Takayoshi Ishimoto,Tomofumi Tada,Michihisa Koyama","Predictive Microkinetic Model for Solid Oxide Fuel Cell Patterned Anode: Based on an Extensive Literature Survey and Exhaustive Simulations",,"J. Phys. Chem. C",,"Vol. 121",,"  19069−19079",2017,Aug.
"Masaaki Kitano,yasunori inoue,Takuya Nakao,Tomofumi Tada,MICHIKAZU HARA,HIDEO HOSONO","Ammonia synthesis over Ru-loaded Ca2NH: Effect of H- ion on the catalytic performance","13th European Congress on Catalysis (EUROPACAT 2017)",,,,,,2017,Aug.
"Takuya Nakao,Tomofumi Tada,Masaaki Kitano,Masato Sasase,HIDEO HOSONO","Guideline for the control of Ru particles sizes on supports based on the chemical bond between metal and support's anion","13th European Congress on Catalysis (EUROPACAT 2017)",,,,,,2017,Aug.
"Takuya Nakao,Tomofumi Tada,Masaaki Kitano,Masato Sasase,Hideo Hosono","First-Principles and Experimental Study on the Descriptors for Controlling Metal Particle Sizes on Supports","The 10th International Conference on the Science and Technology for Advanced Ceramic (STAC-10)",,,,,,2017,Aug.
"S. Liu,L. C. Saha,A. M. Iskandarovb,Z. Jiao,S. Hara,T. Ishimoto,Tomofumi Tada,Y. Umeno,N. Shikazono,S. Matsumura,M. Koyama","Multi-Scale, Multi-Physics Approach for Solid Oxide Fuel Cell Anode Reaction",,"ECS Transactions",,"Vol. 78",,"  2815-2822",2017,July
"Albert M. Iskandarov,Tomofumi Tada","First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell",,"ECS Transactions",,"Vol. 78",,"  1469-1475",2017,July
"Tomofumi Tada","Full Atomistic Kinetic Monte Carlo and First Principles study on Electromotive Force of SOFC with Direct Counting Approach",,"ECS Transactions",,"Vol. 78",,"  2835-2844",2017,July
"Albert Iskandarov,Tomofumi Tada","First-Principles Study of Dopant Effect on Hydrogen Oxidation in Anode of Solid Oxide Fuel Cell","SOFC-XV",,,,,,2017,July
"Junjie Wang,Mohammad Khazaei,Masao Arai,Naoto Umezawa,Tomofumi Tada,Hideo Hosono","Semimetallic Two-Dimensional TiB12: Improved Stability and Electronic Properties Tunable by Biaxial Strain",,"Chemistry of Materials","American Chemical Society","Vol. 29","No. 14","pp. 5922-5930",2017,July
"Tomofumi Tada,Albert Iskandarov,J. Wang,S. Takemoto","First-principles and multi-scale simulations for chemical reactions on surfaces and interfaces","JSPS Core-to-Core 1st Workshop on Solid Oxide Interfaces for Faster Ion Transport (SOIFIT)",,,,,,2017,June
"Takeshi Inoshita,Seiji Takemoto,Tomofumi Tada,Hideo Hosono","Surface electron states on the quasi-two-dimensional excess-electron compounds Ca?N and Y?C",,"Physical Review B",,,"  95","  165430-1-9",2017,Apr.
"Shunsuke Furukawa,Yuki Suda,Junji Kobayashi,Takayuki Kawashima,Tomofumi Tada,Shintaro Fujii,Manabu Kiguchi,Masaichi Saito","Triphosphasumanene Trisulfide: High Out-of-Plane Anisotropy and Janus-Type π-Surfaces",,"J. Am. Chem. Soc.",,"Vol. 139",,"  5787-5792",2017,Apr.
"Tsukasa Futagoishi,Tomoko Aharen,Tatsuhisa Kato,Azusa Kato,Toshiyuki Ihara,Tomofumi Tada,Michihisa Murata,Atsushi Wakamiya,Hiroshi Kageyama,Yoshihiko Kanemitsu,Yasujiro Murata","A Stable, Soluble, and Crystalline Supramolecular System with a Triplet Ground State",,"Angew. Chem.",,"Vol. 129",,"  4325-4329",2017,Mar.
"多田朋史","単一スピン制御のための単分子コンタクトの理論的研究","日本化学会第97春季年会",,,,,,2017,Mar.
"Yangfan Lu,Tomofumi Tada,Yoshitake Toda,Shigenori Ueda,Jiazhen Wu,Jiang Li,Koji Horiba,Hiroshi Kumigashira,Yaoqing Zhang,Hideo Hosono","Interlayer states arising from anionic electrons in the honeycomb-lattice-based compounds AeAlSi (Ae = Ca, Sr, Ba)",,"Phys. Rev. B",,"Vol. 95",,"pp. 125117",2017,