This page lists the references relevant for Conquest, gives brief descriptions of each paper, contains links to on-line journals and also has PDF versions of preprints. This list is ordered by year of publication.
“Origin of Ferroelectric Domain Wall Alignment with Surface Trenches in Ultrathin Films”, J. S. Baker and D. R. Bowler, Phys. Rev. Lett. 127, 247601 (2021) DOI:10.1103/PhysRevLett.127.247601
“The investigation of methane storage at the Ni-MOF-74 material: a periodic DFT calculation”, Chen-Hao Yeh, Abdul Hannan Khan, Tsuyoshi Miyazaki and Jyh-Chiang Jiang, Phys. Chem. Chem. Phys. 23, 12270 (2021) DOI:10.1039/D1CP01276B
“The Emergence of Multiple Coordination Numbers in Gold–Cyanoarene Complexes: A Study of the On-Surface Coordination Mechanism”, Waka Nakanishi, Ayako Nakata, Paola Perez, Masayuki Takeuchi, Christian Joachim, and Keisuke Sagisaka, J. Phys. Chem. C 125, 9937 (2021) DOI:10.1021/acs.jpcc.1c02456
“Air-Stable and Reusable Cobalt Phosphide Nanoalloy Catalyst for Selective Hydrogenation of Furfural Derivatives”, Hiroya Ishikawa, Min Sheng, Ayako Nakata, Kiyotaka Nakajima, Seiji Yamazoe, Jun Yamasaki, Sho Yamaguchi, Tomoo Mizugaki, and Takato Mitsudome, ACS Catal. 11, 750 (2021) DOI:10.1021/acscatal.0c03300
“Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field”, Haolun Li, Susumu Fujiwara, Hiroaki Nakamura, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki and Shinji Saito, Jpn. J. Appl. Phys. 60, SAAB06 (2020) DOI:10.35848/1347-4065/abbdc8
“First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO3”, Didrik R. Småbråten, Ayako Nakata, Dennis Meier, Tsuyoshi Miyazaki, and Sverre M. Selbach, Phys. Rev. B 102, 144103 (2020) DOI:10.1103/PhysRevB.102.144103
“Notes on density matrix perturbation theory”, L. A. Truflandier, R. M. Dianzinga and D. R. Bowler, J. Chem. Phys. 153, 164105 (2020) DOI:10.1063/5.0022244
“Polar Morphologies from First Principles: PbTiO3 Films on SrTiO3 Substrates and the p(2×Λ) Surface Reconstruction”, J. S. Baker and D. R. Bowler, Adv. Theory Simul. 3, 2000154 (2020) DOI:10.1002/adts.202000154
“Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs”, T. Hirakawa, D. R. Bowler, T. Miyazaki, Y. Morikawa and L. A. Truflandier, J. Comput. Chem. 41, 1973 (2020) DOI:10.1002/jcc.26367
“The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO3 perovskites”, J. S. Baker, T. Miyazaki and D. R. Bowler, Electron. Struct. 2, 025002 (2020) DOI:10.1088/2516-1075/ab950e
“A cobalt phosphide catalyst for the hydrogenation of nitriles”, Takato Mitsudome, Min Sheng, Ayako Nakata, Jun Yamasaki, Tomoo Mizugaki and Koichiro Jitsukawa, Chem. Sci., 11, 6682 (2020) DOI:10.1039/D0SC00247J
“Large scale and linear scaling DFT with the CONQUEST code”, A. Nakata, J. S. Baker, S. Y. Mujahed, J. T. L. Poulton, S. Arapan, J. Lin, Z. Raza, S. Yadav, L. Truflandier, T. Miyazaki and D. R. Bowler, J. Chem. Phys. 152, 164112 (2020) DOI:10.1063/5.0005074
“Highly accurate local basis sets for large-scale DFT calculations in CONQUEST”, D. R. Bowler, J. S. Baker, J. T. L. Poulton, S. Y. Mujahed, J. Lin, S. Yadav, Z. Raza and T. Miyazaki, Jap. J. Appl. Phys. 58, 100503 (2019) DOI:10.7567/1347-4065/ab45af
“DFT study of undoped and As-doped Si nanowires approaching the bulk limit”, C. Kumarasinghe and D. R. Bowler, J. Phys.: Condens. Matter 32, 035304 (2019) DOI:10.1088/1361-648x/ab4b3c
“Gate controlling of quantum interference and direct observation of anti-resonances in single molecule charge transport”, Y. Li, M. Buerkle, G. Li, A. Rostamian, H. Wang, Z. Wang, D. R. Bowler, T. Miyazaki, L. Xiang, Y. Asai, G. Zhou and N. Tao, Nature Mater. 18, 357 (2019) DOI:10.1038/s41563-018-0280-5