@book{CTT100882987,
  author = {T. Carrington and S. Manzhos and M. Ihara and T. Carrington},
  title = {“Machine learning for vibrational spectroscopy“},
  publisher = {Elsevier},
  year = 2022,
}

@book{CTT100861778,
  author = {S. Manzhos and G. Giorgi and J. Lüder and M. Ihara},
  title = {Modeling methods for plasmonic effects in halide perovskite-based systems for photonics applications},
  publisher = {AIP Publishing},
  year = 2021,
}

@article{CTT100916534,
  author = {S. Manzhos and Q.-G. Chen and W.-Y. Lee and Yoon Hee Joo and Manabu Ihara and C.-C. Chueh},
  title = {Computational investigation of the potential and limitations of machine learning with neural network circuits based on synaptic transistors},
  journal = {The Journal of Physical Chemistry Letters},
  year = 2024,
}

@article{CTT100922286,
  author = {Kakaraparthi Kranthiraja and Waner He and Hao-Wei Yu and Zhen Feng and Naoya Nozaki and Hidetoshi Matsumoto and Ming-Hsuan Yu and Yong Li and Sergei Manzhos and Mats R. Andersson and Chu-Chen Chueh and Tsuyoshi Michinobu and Prashant Sonar},
  title = {Diketopyrrolopyrrole-Dioxo-Benzodithiophene-Based Multi-Functional Conjugated Polymers for Organic Field Effect Transistors and Perovskite Solar Cells},
  journal = {Sol. RRL},
  year = 2024,
}

@article{CTT100911023,
  author = {Takuma Okamoto and A. Sorkin and Keisuke Kameda and Manabu Ihara and H. Wang and Sergei Manzhos},
  title = {Natural-like generation of grain boundary models and the combined effects of microstructural elements and lithiation on the plastic behavior of TiO2: a computational study},
  journal = {Computational Materials Science},
  year = 2024,
}

@article{CTT100923155,
  author = {Hiroo Suzuki and Jun Kametaka and Shinya Nakahori and Yuichiro Tanaka and Mizuki Iwahara and Haolu Lin and Sergei Manzhos and Aung Ko Ko Kyaw and Takeshi Nishikawa and Yasuhiko Hayashi},
  title = {N-DMBI Doping of Carbon Nanotube Yarns for Achieving High n-Type Thermoelectric Power Factor and Figure of Merit},
  journal = {Small methods},
  year = 2024,
}

@article{CTT100907152,
  author = {Methawee Nukunudompanich and H. Yoon and Lee Hyojae and Keisuke Kameda and Manabu Ihara and Sergei Manzhos},
  title = {Machine learning of properties of lead-free perovskites with a neural network with additive kernel regression-based neuron activation functions},
  journal = {MRS Advances},
  year = 2024,
}

@article{CTT100907263,
  author = {S. Manzhos and M. Ihara},
  title = {Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension},
  journal = {The Journal of Chemical Physics},
  year = 2024,
}

@article{CTT100925708,
  author = {D. Koch and M. Pavanello and X. Shao and M. Ihara and P. W. Ayers and C. F. Matta and S. Jenkins and S. Manzhos},
  title = {The analysis of electron densities: from basics to emergent applications},
  journal = {Chem. Rev.},
  year = 2024,
}

@article{CTT100925696,
  author = {J. Luder and M. Ihara and S. Manzhos},
  title = {A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements},
  journal = {Electronic Structure},
  year = 2024,
}

@article{CTT100902208,
  author = {S. Manzhos and M. Ihara},
  title = {Orders-of-coupling representation achieved with a single neural network with optimal neuron activation functions and without nonlinear parameter optimization},
  journal = {Artificial Intelligence Chemistry},
  year = 2023,
}

@article{CTT100906916,
  author = {S. Manzhos and J. Lueder and M. Ihara},
  title = {Machine learning of kinetic energy densities with target and feature smoothing: better results with fewer training data},
  journal = {The Journal of Chemical Physics},
  year = 2023,
}

@article{CTT100906252,
  author = {S. Manzhos and M. Ihara},
  title = {A controlled study of the effect of deviations from symmetry of the potential energy surface (PES) on the accuracy of the vibrational spectrum computed with collocation},
  journal = {The Journal  of chemical Physics},
  year = 2023,
}

@article{CTT100923154,
  author = {Martin-Isbjörn Trappe and William C. Witt and Sergei Manzhos},
  title = {Atoms, dimers, and nanoparticles from orbital-free density-potential-functional theory},
  journal = {Physical Review A (atomic, molecular, and optical physics and quantum information)},
  year = 2023,
}

@article{CTT100897649,
  author = {S. Manzhos and T. Carrington and M. Ihara},
  title = {Orders of coupling representations as a versatile framework for machine learning from sparse data in high-dimensional spaces},
  journal = {Artificial Intelligence Chemistry},
  year = 2023,
}

@article{CTT100907161,
  author = {Ruicheng Li and G. Budiutama and S. Manzhos and M. Ihara},
  title = {Hybrid DFTB – Molecular Mechanics approach: applicability to optical properties},
  journal = {Proceeding of 34th IUPAP Conference on Computational Physics (CCP2023), Springer Proceedings in Physics},
  year = 2023,
}

@article{CTT100906914,
  author = {S. Manzhos and M. Ihara},
  title = {Neural networks with rules-based parameters and without nonlinear optimization: comparison of fixed-shaped and optimized neuron activation functions},
  journal = {Proceeding of 34th IUPAP Conference on Computational Physics (CCP2023), Springer Proceedings in Physics},
  year = 2023,
}

@article{CTT100923153,
  author = {Gurpreet Singh Selopal and Omar Abdelkarim and Jasneet Kaur and Jiabin Liu and Lei Jin and Zhangsen Chen and Fabiola Navarro-Pardo and Sergei Manzhos and Shuhui Sun and Aycan Yurtsever and Hadis Zarrin and Zhiming M. Wang and Federico Rosei},
  title = {Surface engineering of two-dimensional hexagonal boron-nitride for optoelectronic devices},
  journal = {Nanoscale},
  year = 2023,
}

@article{CTT100898821,
  author = {S. Manzhos and M. Ihara},
  title = {Rectangularization of Gaussian process regression for optimization of hyperparameters},
  journal = {Machine Learning with Applications},
  year = 2023,
}

@article{CTT100902553,
  author = {S. Manzhos and M. Ihara},
  title = {Neural network with optimal neuron activation functions based on additive Gaussian process regression},
  journal = {The Journal of Physical Chemistry A},
  year = 2023,
}

@article{CTT100903125,
  author = {M. Nukunudompanich and K. Suzuki and S. Manzhos and K. Kameda and M. Ihara},
  title = {Nano-scale smooth surface of a compact-TiO2 layer via spray pyrolysis for controlling perovskite grain sizes in perovskite solar cell},
  journal = {RSC Advances},
  year = 2023,
}

@article{CTT100898778,
  author = {G. Budiutama and Ruicheng and M. Ihara* and S. Manzhos*},
  title = {Hybrid Density Functional Tight Binding (DFTB) – molecular mechanics approach for a low-cost expansion of DFTB applicability},
  journal = {Journal of Chemical Theory and Computation},
  year = 2023,
}

@article{CTT100887247,
  author = {Waner He and Qian Liu and Sultan Otep and Hidetoshi Matsumoto and Sergei Manzhos and Prashant Sonar and Ang Ko Ko Kyaw and Tsuyoshi Michinobu},
  title = {Tetramethylammonium Iodide Additive for Enhancing the Charge Carrier Mobilities of Diketopyrrolopyrrole-Based Conjugated Polymer in Ambipolar Organic Field-Effect Transistors},
  journal = {Chin. J. Chem.},
  year = 2023,
}

@article{CTT100890922,
  author = {P. Sundarapura and S. Manzhos and M. Ihara},
  title = {Clarifying the effects of nanoscale porosity of silicon on the bandgap and alignment: a combined molecular dynamics – density functional tight binding computational study},
  journal = {Physical Chemistry Chemical Physics},
  year = 2023,
}

@article{CTT100885233,
  author = {T. Okubo and T. Shimizu and K. Hasegawa and Y. Kikuchi and S. Manzhos and M. Ihara},
  title = {Factors affecting the techno-economic and environmental performance of on-grid distributed hydrogen energy storage systems with solar panels},
  journal = {Energy},
  year = 2023,
}

@article{CTT100884437,
  author = {A. Sorkin and Y. Guo and S. Manzhos and M. Ihara and H. Wang},
  title = {Non-invasive improvement of machining by reversible electrochemical doping: a proof of principle with computational modeling on the example of lithiation of TiO2},
  journal = {Materials Chemistry and Physics},
  year = 2023,
}

@article{CTT100884720,
  author = {S. Manzhos and M. Ihara},
  title = {The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces},
  journal = {The Journal of Chemical Physics},
  year = 2023,
}

@article{CTT100884436,
  author = {S. Manzhos and S. Tsuda and M. Ihara},
  title = {Machine learning in computational chemistry: interplay between (non)linearity, basis sets, and dimensionality},
  journal = {Physical Chemistry Chemical Physics},
  year = 2023,
}

@article{CTT100882161,
  author = {S. Manzhos and M. Ihara},
  title = {Optimization of hyperparameters of Gaussian process regression with the help of low-order high-dimensional model representation: application to a potential energy surface},
  journal = {Journal of Mathematical Chemistry},
  year = 2023,
}

@article{CTT100882993,
  author = {Thu-Trang Do and Yasunori Takeda and Tomohito Sekine and Yogesh Yadav and Sergei Manzhos and Krishna Feron and Samarendra P Singh and Shizuo Tokito and Prashant Sonar},
  title = {Bottom gate top contact organic transistors using thiophene and furan flanked diketopyrrolopyrrole polymers and its comparative study},
  journal = {Flexible and Printed Electronics},
  year = 2022,
}

@article{CTT100882994,
  author = {Thu-Trang Do and Yasunori Takeda and Tomohito Sekine and Yogesh Yadav and Sergei Manzhos and Krishna Feron and Samarendra P Singh and Shizuo Tokito and Prashant Sonar},
  title = {Bottom gate top contact organic transistors using thiophene and furan flanked diketopyrrolopyrrole polymers and its comparative study},
  journal = {Flexible and Printed Electronics},
  year = 2022,
}

@article{CTT100866901,
  author = {H. Kulik and T. Hammerschmidt and J. Schmidt and S. Botti and M. A. L. Marques and M. Boley and M. Scheffler and M. Todorović and P. Rinke and C. Oses and A. Smolyanyuk and S. Curtarolo and A. Tkatchenko and A. Bartok and S. Manzhos and M. Ihara and T. Carrington and J. Behler and O. Isayev and M. Veit and A. Grisafi and J. Nigam and M. Ceriotti and K. T. Schütt and J. Westermayr and M. Gastegger and R. Maurer and B. Kalita and K. Burke and R. Nagai and R. Akashi and O. Sugino and J. Hermann and F. Noé and S. Pilati and C. Draxl and M. Kuban and S. Rigamonti and M. Scheidgen and M. Esters and D. Hicks and C. Toher and P. Balachandran and I. Tamblyn and S. Whitelam and C. Bellinger and L. M. Ghiringhelli},
  title = {Roadmap on machine learning in electronic structure},
  journal = {Electronic Structure},
  year = 2022,
}

@article{CTT100882992,
  author = {D. Koch and S. Manzhos* and M. Chaker},
  title = {The role of local DFT+U minima in the first-principles modeling of the metal-insulator transition in vanadium dioxide},
  journal = {The Journal of Physical Chemistry A},
  year = 2022,
}

@article{CTT100882986,
  author = {Y. J. Lee and Y. Zhang and A. Sorkin and S. Manzhos and H. Wang},
  title = {Effect of a weak magnetic field on ductile-brittle transition in micro-cutting of single-crystal calcium fluoride},
  journal = {Journal of Materials Science & Technology},
  year = 2022,
}

@article{CTT100882991,
  author = {S. Manzhos* and M. Ihara},
  title = {Computational vibrational spectroscopy of molecule-surface interactions: what is still difficult and what can be done about it},
  journal = {Physical Chemistry Chemical Physics},
  year = 2022,
}

@article{CTT100867450,
  author = {Gekko Patria Budiutama and Sergei Manzhos and Manabu Ihara},
  title = {Effective Passivation of TiO2/Si by Interlayer SiOx Controlled by Scanning Zone Annealing for Perovskite/Si Tandem Solar Cell},
  journal = {Solar Energy},
  year = 2022,
}

@article{CTT100884754,
  author = {Sergei Manzhos and Manabu Ihar},
  title = {Advanced Machine Learning Methods for Learning from Sparse Data in High-Dimensional Spaces: A Perspective on Uses in the Upstream of Development of Novel Energy Technologies},
  journal = {Physchem},
  year = 2022,
}

@article{CTT100882988,
  author = {Qian Liu and Waner He and Yongqiang Shi and Sultan Otep and Wen Liang Tan and Sergei Manzhos and Christopher R. McNeill and Xugang Guo and Prashant Sonar* and Tsuyoshi Michinobu* and Aung Ko Ko Kyaw*},
  title = {Directional carrier polarity tunability in ambipolar organic transistors based on diketopyrrolopyrrole and bithiophene imide dual-acceptor semiconducting polymers},
  journal = {Chemistry of Materials},
  year = 2022,
}

@article{CTT100863177,
  author = {O. Ren and M. Ali Boussaidi and D. Voytsekhovsky and M. Ihara and S. Manzhos},
  title = {Random Sampling High Dimensional Model Representation Gaussian Process Regression (RS-HDMR-GPR) for representing multidimensional functions with machine-learned lower-dimensional terms allowing insight with a general method},
  journal = {Computer Physics Communications},
  year = 2022,
}

@article{CTT100865071,
  author = {Sergei Manzhos and Eita Sasaki and Manabu Ihara},
  title = {Easy representation of multivariate functions with low-dimensional terms via Gaussian process regression kernel design: applications to machine learning of potential energy surfaces and kinetic energy densities from sparse data},
  journal = {Machine Learning: Science and Technology},
  year = 2022,
}

@article{CTT100882990,
  author = {L. Hao* and S. Manzhos* and Z. Zhang},
  title = {Theoretical insight into diamond doping and its possible effect on diamond tool wear during cutting of steel},
  journal = {Frontiers in Materials},
  year = 2021,
}

@article{CTT100863068,
  author = {Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Carbon/air secondary battery system and demonstration of its charge-discharge},
  journal = {Journal of Power Sources},
  year = 2021,
}

@article{CTT100861776,
  author = {Daniel Koch and Mohamed Chaker and Manabu Ihara and Sergei Manzhos},
  title = {Density-Based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-Anchored Framework: A Perspective},
  journal = {Molecules},
  year = 2021,
}

@article{CTT100882981,
  author = {Sergei Manzhos and Tucker Carrington Jr},
  title = {Neural Network Potential Energy Surfaces for Small Molecules and Reactions},
  journal = {Chemical Reviews},
  year = 2021,
}

@article{CTT100846488,
  author = {S. Manzhos and G. Giorgi and J. Lüder and M. Ihara},
  title = {Modeling of plasmonic properties of nanostructures for next generation solar cells and beyond},
  journal = {Advances in Physics: X},
  year = 2021,
}

@article{CTT100882985,
  author = {Q. Liu and D. Moghe and G. Sardar and S. Manzhos and S. E. Bottle and A. K. K. Kyaw and D. Kabra and P. Sonar},
  title = {Structural geometry variation of 1,4-naphthalene-based copolymers to tune the device performance of PVK-host-based OLEDs},
  journal = {Polymers},
  year = 2021,
}

@article{CTT100882984,
  author = {Pandeng Li and Jin Fang and Yusheng Wang and Sergei Manzhos and Lei Cai and Zheheng Song and Yajuan Li and Tao Song and Xuechun Wang and Xia Guo and Maojie Zhang and Dongling Ma and Baoquan Sun},
  title = {Synergistic Effect of Dielectric Property and Energy Transfer on Charge Separation in Non-Fullerene-Based Solar Cells},
  journal = {Angewandte Chemie International Edition},
  year = 2021,
}

@article{CTT100882983,
  author = {Hao-Sheng Lin and Yue Ma and Rong Xiang and Sergei Manzhos and Il Jeon and Shigeo Maruyama and Yutaka Matsuo},
  title = {One-step direct oxidation of alkoxy to ketone for evaporable fullerene-fused ketone as efficient electron-transport materials},
  journal = {Communications Chemistry},
  year = 2021,
}

@article{CTT100848014,
  author = {Sergei Manzhos and Chu-Chen Chueh and Giacomo Giorgi and Takaya Kubo and Saianand Gopalan and Johann Lüder and Prashant Sonar and Manabu Ihara},
  title = {Materials Design and Optimization for Next Generation Solar Cell and Light-Emitting Technologies},
  journal = {The Journal of Physical Chemistry Letters},
  year = 2021,
}

@article{CTT100882979,
  author = {D. Koch and S. Manzhos},
  title = {Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals?},
  journal = {International Journal of Quantum Chemistry},
  year = 2021,
}

@article{CTT100882982,
  author = {Qian Liu and Sudam Chavhan and Hantang Zhang and Huabin Sun and Aidan J. Brock and Sergei Manzhos and Yingqian Chen and Krishna Feron and Steven E. Bottle and John C. McMurtrie and Jwo-Huei Jou and Ho-Shin Chen and Mangey Ram Nagar and Wenping Hu and Yong-Young Noh and Yonggang Zhen and Prashant Sonar},
  title = {Short Alkyl Chain Engineering Modulation on Naphthalene Flanked Diketopyrrolopyrrole toward High-Performance Single Crystal Transistors and Organic Thin Film Displays},
  journal = {Advanced Electronic Materials},
  year = 2021,
}

@inproceedings{CTT100925222,
  author = {Sergei Manzhos},
  title = {Advancing Orbital-Free DFT and DFTB for large-scale ab initio materials modeling with machine learning},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925712,
  author = {前田 佳亮 and Li Ruicheng and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {第一原理計算を用いた材料インフォマティクスにおける ペロブスカイト太陽電池の炭素系材料の検討},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925717,
  author = {大歳 夏生 and 葛西 祐也 and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {日射成分とモジュール構造に基づく影計算による太陽電池リアルタイム発電量予測モデル},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925385,
  author = {J. Luder and M. Ihara and sergei manzhos},
  title = {Kinetic energy density-based machine learning models of kinetic energy using gradient expansion based features},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925370,
  author = {Sergei Manzhos},
  title = {Materials Informatics with Hybrid Machine Learning Methods},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925292,
  author = {Sergei Manzhos},
  title = {At the Intersection of Material Informatics and Machine Learning Method Development},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925718,
  author = {香川 達哉 and 飯嶌 大樹 and Lee Hyojae and Wang Shuai and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {クラスタリングを利用したSHAP値の解析手法によるエネルギー消費行動の可視化},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925716,
  author = {Wang Shuai and 大屋 昌士 and 大歳 夏生 and 亀田 恵佑 and 濱崎 博 and (デロイトトーマツコンサルティング)大久保 辰哉 and Manzhos Sergei and 伊原 学},
  title = {2050年のエネルギーシステム最適化に向けた全国建物壁面の太陽電池ポテンシャル算出},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925714,
  author = {亀田 恵佑 and 若宮 大志郎 and 吉田 紗良 and Chen Kexin and マンゾス セルゲイ and 伊原 学},
  title = {高効率と耐久性向上を両立させるカーボン空気二次電池システムのニッケルベース燃料極の開発},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925713,
  author = {高木 伶海 and 加藤 航太 and 遠藤 明日香 and Chen Kexin and 若宮 大志郎 and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {カーボン空気二次電池システムの充放電特性に対する温度依存性},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100923826,
  author = {Takuma Okamoto and Anastassia Sorkin and Keisuke Kameda and Manabu Ihara and Hao Wang and Sergei Manzhos},
  title = {Computational models of grain structures of titania with nature-like grain distributions},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100923819,
  author = {Kexin Chen and William Dawson and Takahito Nakajima and Aulia Sukma Hutama and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Bandstructure modulation and molecular adsorption properties of zirconia nanoparticles: a large-scale electronic structure study},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100923827,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Additive kernel based methods for stable machine learning from sparse data: from materials informatics to orbital-free DFT},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100915742,
  author = {Sergei Manzhos},
  title = {Machine learning with kernel methods in high dimensional spaces},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100915740,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Hybrid approaches to machine learning from small datasets for applications from materials informatics to large-scale DFT},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100915715,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Reliable machine learning from sparse data in high dimension with additive kernel based methods},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100914372,
  author = {Ruicheng Li and Gekko Budiutama and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Exploring The Application of Hybrid DFTB-Molecular Mechanics Approach to Computing Optical Properties},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100914374,
  author = {Takuma Okamoto and Anastassia Sorkin and Keisuke Kameda and Wang Hao and Manabu Ihara and Sergei Manzhos},
  title = {Modelling of Natural-Like Grain Generation of TiO2 and its effect on Band Structures},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100914375,
  author = {Kexin Chen and William Dawson and Takahito Nakajima and Aulia Hutama and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Effects of Nanosizing of Zirconia and Bandstructure Modulation on Catalytic Activity: Insights from a Combined Density Functional Tight Binding – Order(N) Density Functional Theory Study},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100914376,
  author = {Ruicheng Li and Keisuke Maeda and Man-Fai Ng and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Exploring Carbon Nanoflake Based Materials for Charge Transport Layers of Perovskite Solar Cells: A Combined DFT-DFTB Study Including Effects of Solid-State Packing},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100915738,
  author = {Nukunudompanich and H. Yoon and L. Hyojae and K. Kameda and M. Ihara and S. Manzhos},
  title = {Machine learning of properties of perovskites with an NN with additive kernel GPR-based neuron activation functions},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909024,
  author = {亀田 恵佑 and 中川 慶 and 古賀 康友 and Chen Kexin and 高木 伶海 and 若宮 大志郎 and 岡崎 成美 and Lee Hyojae and 大歳 夏生 and Manzhos Sergei and 伊原 学},
  title = {電極反応モデルに基づく水素発電におけるBaZr0.9Y0.1O3-δ添加Ni/YSZ燃料極の反応種被覆率の推定},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909980,
  author = {Kexin Chen and Aulia Sukma Hutama and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Modulation of Molecular Adsorption Properties of Zirconia Nanoparticles: A Density Functional Tight Binding Theory Study},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909979,
  author = {岡本 卓磨 and Anastassia Sorkin and 亀田 恵佑 and Wang Hao and Sergei Manzhos and 伊原 学},
  title = {Rutile型酸化チタンの自然発生的粒界形成の検討},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909978,
  author = {Ruicheng Li and Keisuke Maeda and Man-Fai Ng and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Exploring Electronic Properties of Carbon Nanoflake-Based Materials for Charge Transport Layers in Perovskite Solar Cells: Insight from Solid-state Modelling},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909973,
  author = {Sergei Manzhos},
  title = {Insightful machine learning beyond traditional neural networks and kernel regression},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909972,
  author = {Sergei Manzhos},
  title = {Beyond silicon solar cells},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909051,
  author = {Chen Kexin and Kameda Keisuke and Koga Yasutomo and Manzhos Sergei and Ihara Manabu},
  title = {Modelling of CO/CO2 Electrode Reactions in Carbon/Air Secondary Battery System},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909025,
  author = {亀田 恵佑 and 若宮 大志郎 and Chen Kexin and Manzhos Sergei and 伊原 学},
  title = {炭素析出制御可能なカーボン空気二次電池システムの電極開発},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909023,
  author = {大歳 夏生 and Lee Hyojae and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {リアルタイム雲画像データに基づく日射成分を用いた影を含む太陽電池発電量予測モデル},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909022,
  author = {吉岡 大雄 and 白倉 沙也加 and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {熱・電力需要の変動が建物規模分散型水素蓄エネルギーシステムの経済性に与える影響},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909393,
  author = {Sergei Manzhos},
  title = {Machine learning for advancing large scale ab initio materials modeling},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909276,
  author = {MANZHOS SERGEI},
  title = {Machine learning beyond off-the-shelf methods},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100909637,
  author = {Sergei Manzhos},
  title = {Beyond neural networks and kernel regression: hybrid methods for machine learning from sparse data in high-dimensional spaces},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100908005,
  author = {S. Manzhos, M and Ihara},
  title = {Machine learning in computational chemistry beyond off-the-shelf methods: how to cut the cost, handle overfitting, and obtain elements of insights},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925719,
  author = {岡崎 成美 and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {変動型再エネの発電量変動に追従する水素製造方法としての水Pulse-jet固体酸化物電解セルの提案},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100925715,
  author = {若宮 大志郎 and Chen Kexin and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {カーボン空気二次電池システムにおける充放電特性のサーメット電極依存性},
  booktitle = {},
  year = 2024,
}

@inproceedings{CTT100907850,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Neural networks with optimized neuron activation functions and without nonlinear optimization or how to prevent overfitting, cut CPU cost and get physical insight all at once},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100907851,
  author = {Sergei Manzhos and Takuma Okamoto and Anastasia Sorkin and Keisuke Kameda and Manabu Ihara and Hao Wang},
  title = {Effect of naturally generated microstructure of a ceramic on ion transport: lithiation of titania},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100907853,
  author = {Ruicheng Li and Keisuke Kameda and Sergei Manzhos and Manabu Ihara},
  title = {Carbon Nanoflake Based Materials for Charge Transport Layers of Perovskite Solar Cells: Insight from Atomistic Modeling into Nanosizing and Functionalization Suitable for Electron and Hole Transport},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100904003,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Machine learning beyond plain neural networks and kernel methods: from getting rid of non-linear optimization and overfitting to building many-body representations},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100902468,
  author = {Lee Hyojae and 津田 舜作 and 飯島 大樹 and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {.電力需要予測の高精度化に向けた高次元電力消費データのエンコーディング手法の提案},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100907156,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Neural networks without nonlinear optimization and with optimized neuron activation functions built with Gaussian processes},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100902469,
  author = {Wang Shuai and 大屋 昌士 and 亀田 恵佑 and Manzhos Sergei and 伊原 学},
  title = {壁面設置による東京都の太陽光発電ポテンシャルの算出と日間電力変動抑制効果の検討},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100903601,
  author = {Sergei Manzhos},
  title = {Metal ion batteries and elements of solid state ionics},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100903599,
  author = {Sergei Manzhos},
  title = {Materials informatics for materials for new energy},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100900976,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Building robust orders-of-coupling representations with machine learning},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100900978,
  author = {Gekko Budiutama and Ruicheng Li and Sergei Manzhos and Manabu Ihara},
  title = {Combining Density Functional Tight Binding (DFTB) with empiric potentials for large-scale semiempirical materials modeling},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100898800,
  author = {S. Manzhos},
  title = {Neural networks with additive Gaussian processes based neuron activation functions: combining high expressive power of a NN with robustness of a linear regression},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100898701,
  author = {S Manzhos and S Tsuda and H Lee and M Ihara},
  title = {Hybrid models combining neural networks (NN), Gaussian process regressions (GPR), and high-dimensional model representations (HDMR) for more powerful machine learning.},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100893691,
  author = {Anastassia Sorkin and Jiei Yasumoto and Takuma Okamoto and Sergei Manzhos and Hao Wang and Manabu Ihara},
  title = {Generation of microstructure of perovskite solar cell materials from molecular dynamics},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100892217,
  author = {Sergei Manzhos and Shunsaku Tsuda and Hyojae Lee and Manabu Ihara},
  title = {Hybrid models combining neural networks (NN), Gaussian process regressions (GPR), and high-dimensional model representations (HDMR) for more powerful machine learning},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100893687,
  author = {Takaaki Ariga and Sergei Manzhos and Manabu Ihara},
  title = {Enhancement of the bond valence method for rapid screening of solid state ionic conductors with machine learning},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100891444,
  author = {S. Manzhos},
  title = {Machine learning in computational chemistry: the connections},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100887548,
  author = {Sergei Manzhos},
  title = {Computation-assisted and -guided development of renewable energy technologies},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100887546,
  author = {Sergei Manzhos},
  title = {Beyond silicon solar cells},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100886744,
  author = {大歳 夏生 and Manzhos Sergei and 伊原 学},
  title = {影を含む太陽電池発電量のリアルタイム予測モデルと電力市場インバランスコストの試算},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100886743,
  author = {Lee Hyojae and 津田 舜作 and 飯嶌 大樹 and Manzhos Sergei and 伊原 学},
  title = {建物内人間活動情報を含む高次元エネルギーデータを用いた電力需要予測モデルの提案},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100887549,
  author = {Panus Sundarapura and Manabu Ihara and Sergei Manzhos},
  title = {Clarifying the effects of nanostructured porosity of silicon on the band gap and band alignment: a computational study},
  booktitle = {},
  year = 2023,
}

@inproceedings{CTT100884434,
  author = {Gekko Budiutama and Sergei Manzhos and Manabu Ihara},
  title = {Hybrid Density Functional based Tight Binding-Molecular Mechanics Approach with Machine Learned Potentials for Large-Scale Materials Modeling},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100884721,
  author = {Gekko Budiutama and Sergei Manzhos and Manabu Ihara},
  title = {Investigation of expressive power of a neural network architecture suited for optical neural networks},
  booktitle = {PROCEEDINGS VOLUME 12318, SPIE/COS PHOTONICS ASIA 2022, Holography, Diffractive Optics, and Applications XII},
  year = 2022,
}

@inproceedings{CTT100884438,
  author = {A. Sorkin and Y. Guo and M. Ihara and S. Manzhos and H. Wang},
  title = {Reversible electrochemical lithiation as a way to facilitate the machining of ceramics: a computational study},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100884435,
  author = {Gekko Budiutama and Sergei Manzhos and Manabu Ihara},
  title = {Investigation of expressive power of a neural network architecture suited for optical neural networks},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100885407,
  author = {大屋 昌士 and 汪帥 and 濵﨑 博 and Manzhos Sergei and 伊原 学},
  title = {配電領域を考慮した太陽光発電の導入ポテンシャルの精緻化による国内水素製造量の影響評価},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881120,
  author = {飯嶌 大樹 and Lee Hyojae and 津田 舜作 and Manzhos Sergei and 伊原 学},
  title = {電力予測モデル構築に向けた高次元エネルギーデータのクラスタリング手法の検討と解析},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881124,
  author = {津田 舜作 and 大久保 辰哉 and Lee Hyojae and 飯嶌 大樹 and 大歳 夏生 and Manzhos Sergei and 伊原 学},
  title = {汎用的な電力需要予測に向けた高次元エネルギーデータの分析と回帰モデルの検討},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881117,
  author = {大久保 辰哉 and (ENEOS) (法)原田 耕佑 and (法)高見 洋史 and Sergei Manzhos and 伊原 学},
  title = {卸電力市場からの電源調達を考慮した燃料電池を含む再エネ水素ステーションの最適設計},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881119,
  author = {白倉 沙也加 and 大久保 辰哉 and (東芝) 松岡 敬・ (東芝エネルギーシステムズ) 松永 健太郎 and (法)佐藤 純一 and Manzhos Sergei and 伊原 学},
  title = {低炭素と経済性の両立に向けた建物規模分散型水素蓄エネルギーシステムの最適化設計},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881122,
  author = {有賀 嵩晃 and 亀田 恵佑 and 伊藤 和真 and Manzhos Sergei and 伊原 学},
  title = {プロトン伝導体の原子価結合法計算に向けたニューラルネットワークモデルの適用},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881115,
  author = {Lee Hyojae and 津田 舜作 and 飯嶌 大樹 and Manzhos Sergei and 伊原 学},
  title = {マイクログリッドにおける電力需要予測に向けた高次元データと時定数解析の検討},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881116,
  author = {大屋 昌士 and 濵﨑 博 and Manzhos Sergei and 伊原 学},
  title = {配電領域における太陽光発電の導入ポテンシャルの精緻化及び経済最適化モデルを用いた導入影響評価},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100878508,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Machine learning of potentials and functionals from sparse data and how to get insight with a black box method},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100879664,
  author = {Sergei Manzhos},
  title = {Machine learning in computational chemistry: the connections},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100878505,
  author = {T. Ariga and K. Kameda and M. Ihara and S. Manzhos},
  title = {Machine learning based enhancement of the bond valence method for rapid screening of solid state ionic conductors},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100878504,
  author = {P. Sundarapura and M. Ihara and S. Manzhos},
  title = {Density functional tight binding modeling of porous silicon for all-silicon tandem solar cells},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100867442,
  author = {Chen Kexin and Hasegawa Kei and Manzhos Sergei and Ihara Manabu and Waki Keiko},
  title = {Study on Activity of Citric Acid-decorated Carbon Nanotubes for Oxygen Reduction Reaction},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100866964,
  author = {安元 慈瑛 and 鈴木 一馬 and Budiutama Gekko and 長谷川 馨 and Manzhos Sergei and 伊原学},
  title = {熱分解を抑えた高速熱処理によるペロブスカイト活性層の大粒径化},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100867443,
  author = {Chen Kexin and Hasegawa Kei and Manzhos Sergei and Ihara Manabu and Waki Keiko},
  title = {Study on Activity of Citric Acid-decorated Carbon Nanotubes for Oxygen Reduction Reaction},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100867444,
  author = {Chen Kexin and Hasegawa Kei and Manzhos Sergei and Ihara Manabu and Waki Keiko},
  title = {Study on Activity of Citric Acid-decorated Carbon Nanotubes for Oxygen Reduction Reaction},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100866966,
  author = {有賀 嵩晃 and 亀田 恵佑 and 佐々木 瑛太 and 長谷川馨 and Manzhos Sergei and 伊原学},
  title = {原子価結合法への機械学習の適用によるペロブスカイト型プロトン伝導体探索の検討},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100866967,
  author = {大歳 夏生 and 大久保 辰哉 and 長谷川 馨 and Manzhos Sergei and 伊原学},
  title = {影を含む太陽電池発電量予測における日射強度推定モデルと実測値による機械学習の検討},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100867439,
  author = {Sundarapura Panus and Manzhos Sergei and Ihara Manabu},
  title = {Modeling of the Effects of Porosity and Passivation on Porous Silicon},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100867440,
  author = {Li Ruicheng and Hasegawa Kei and Manzhos Sergei and Ihara Manabu and Waki Keiko},
  title = {Investigating the Structural Change of PbI2-rich Perovskite Solar Cells After Storage},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100862480,
  author = {Sergei Manzhos and Manabu Ihara},
  title = {Non-parametric machine learning for orbital-free DFT simulations},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100862479,
  author = {Keisuke Kameda and Takaaki Ariga and Sergei Manzhos and Manabu Ihara},
  title = {Enhancing the bond valence representation for prescreening of solid state ionic conductors},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100881108,
  author = {D. Koch and S. Manzhos and M. Chaker},
  title = {Modeling the Metal-Insulator Transition in Vanadium Dioxide from First Principles: How Local Minima in DFT+U Can Affect Conclusions},
  booktitle = {},
  year = 2022,
}

@inproceedings{CTT100864572,
  author = {S. Hill and T. Carrington and S. Manzhos and M. Ihara},
  title = {Local Gaussian process regression for interatomic potentials},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100864573,
  author = {G. Budiutama and S. Manzhos and M. Ihara},
  title = {Role of amorphous silica interlayer in enhancing the performance of perovskite/silicon tandem solar cells},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100864570,
  author = {E. Sasaki and M. Ihara and S. Manzhos},
  title = {Structured Gaussian Process Regression models to address difficulties in modeling very high dimensional data with product kernels},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100864574,
  author = {S. Manzhos and M. Ihara},
  title = {Machine learning for large-scale ab initio simulations with orbital-free DFT},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100863269,
  author = {S. Manzhos and M. Ihara},
  title = {Insight with a black box method beyond automatic relevance determination with the help of high-dimensional model representation},
  booktitle = {},
  year = 2021,
}

@inproceedings{CTT100863268,
  author = {S. Manzhos and M. Ihara},
  title = {Machine learning for orbital-free DFT},
  booktitle = {},
  year = 2021,
}

@misc{CTT100911583,
  author = {亀田 恵佑 and Sergei and 伊原 学},
  title = {炭素と二酸化炭素の酸化還元反応を利用した大容蓄電技術「カーボン空気二次電池システム」},
  year = 2024,
}

@misc{CTT100894480,
  author = {亀田恵佑 and MANZHOS SERGEI and 伊原学},
  title = {固体酸化物燃料電池/電解セル材料としての高温プロトン伝導体の開発状況と計算化学の利用},
  year = 2023,
}