| Compact and efficient basis sets of - and -block elements for model core potential method E Miyoshi, H Mori, R Hirayama, Y Osanai, T Noro, H Honda, ... The Journal of chemical physics 122 (7), 074104, 2005 | 68 | 2005 |
| Excited-state intramolecular proton transfer in photochromic jet-cooled N-salicylideneaniline N Otsubo, C Okabe, H Mori, K Sakota, K Amimoto, T Kawato, H Sekiya Journal of Photochemistry and Photobiology A: Chemistry 154 (1), 33-39, 2002 | 66 | 2002 |
| Fragment molecular orbital calculations on large scale systems containing heavy metal atom T Ishikawa, Y Mochizuki, T Nakano, S Amari, H Mori, H Honda, T Fujita, ... Chemical physics letters 427 (1-3), 159-165, 2006 | 56 | 2006 |
| Electronic band structure calculations on thin films of the L21 full Heusler alloys X2YSi (X, Y= Mn, Fe, and Co): Toward spintronic materials H Mori, Y Odahara, D Shigyo, T Yoshitake, E Miyoshi Thin Solid Films 520 (15), 4979-4983, 2012 | 41 | 2012 |
| Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn (II) ion T Fujiwara, Y Mochizuki, Y Komeiji, Y Okiyama, H Mori, T Nakano, ... Chemical Physics Letters 490 (1-3), 41-45, 2010 | 38 | 2010 |
| Experimental and Theoretical Approaches Toward Anion‐Responsive Tripod–Lanthanide Complexes: Mixed‐Donor Ligand Effects on Lanthanide Complexation and Luminescence Sensing Profiles Y Kataoka, D Paul, H Miyake, T Yaita, E Miyoshi, H Mori, S Tsukamoto, ... Chemistry–A European Journal 14 (17), 5258-5266, 2008 | 35 | 2008 |
| Revised model core potentials for third-row transition–metal atoms from Lu to Hg H Mori, K Ueno-Noto, Y Osanai, T Noro, T Fujiwara, M Klobukowski, ... Chemical Physics Letters 476 (4-6), 317-322, 2009 | 29 | 2009 |
| Origin of high oxygen reduction reaction activity of Pt12 and strategy to obtain better catalyst using sub-nanosized Pt-alloy clusters K Miyazaki, H Mori Scientific reports 7 (1), 45381, 2017 | 27 | 2017 |
| Differences in hydration between cis-and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) H Mori, N Hirayama, Y Komeiji, Y Mochizuki Computational and Theoretical Chemistry 986, 30-34, 2012 | 26 | 2012 |
| Revised model core potentials for first-row transition-metal atoms from Sc to Zn Y Osanai, M San Mon, T Noro, H Mori, H Nakashima, M Klobukowski, ... Chemical Physics Letters 452 (1-3), 210-214, 2008 | 24 | 2008 |
| Theoretical study on vibrational circular dichroism spectra of tris (acetylacetonato) metal (III) complexes: Anharmonic effects and low-lying excited states H Mori, A Yamagishi, H Sato The Journal of chemical physics 135 (8), 084506, 2011 | 23 | 2011 |
| Theoretical study of hydration models of trivalent rare-earth ions using model core potentials T Fujiwara, H Mori, Y Mochizuki, H Tatewaki, E Miyoshi Journal of Molecular Structure: THEOCHEM 949 (1-3), 28-35, 2010 | 23 | 2010 |
| Density functional theory calculations of iodine cluster anions: Structures, chemical bonding nature, and vibrational spectra M Otsuka, H Mori, H Kikuchi, K Takano Computational and Theoretical Chemistry 973 (1-3), 69-75, 2011 | 21 | 2011 |
| CASSCF and CASPT2 calculations for lanthanide trihalides LnX3 using model core potentials S Tsukamoto, H Mori, H Tatewaki, E Miyoshi Chemical Physics Letters 474 (1-3), 28-32, 2009 | 21 | 2009 |
| Structure and intermolecular hydrogen bond of jet-cooled p-aminophenol–(H2O) 1 studied by electronic and IR-dip spectroscopy and density functional theory calculations H Mori, H Kugisaki, Y Inokuchi, N Nishi, E Miyoshi, K Sakota, K Ohashi, ... Chemical physics 277 (2), 105-115, 2002 | 21 | 2002 |
| Revised model core potentials for second-row transition metal atoms from Y to Cd Y Osanai, E Soejima, T Noro, H Mori, M San Mon, M Klobukowski, ... Chemical Physics Letters 463 (1-3), 230-234, 2008 | 18 | 2008 |
| Recent advances in fragment molecular orbitalbased molecular dynamics (FMO-MD) simulations Y Komeiji, Y Mochizuki, T Nakano, H Mori Molecular Dynamics-Theoretical Developments and Applications in …, 2012 | 17 | 2012 |
| Application of fragment molecular orbital scheme to silicon-containing systems T Ishikawa, Y Mochizuki, K Imamura, T Nakano, H Mori, H Tokiwa, ... Chemical physics letters 430 (4-6), 361-366, 2006 | 17 | 2006 |
| Theoretical study of lanthanide mono cation-mediated C–F bond activation A Matsuda, H Mori Chemical Physics 380 (1-3), 48-53, 2011 | 16 | 2011 |
| Theoretical Study on the Hydration Structure of Divalent Radium Ion Using Fragment Molecular Orbital–Molecular Dynamics (FMO–MD) Simulation A Matsuda, H Mori Journal of Solution Chemistry 43, 1669-1675, 2014 | 15 | 2014 |
Yuji MochizukiRikkyo University, ProfessorVerified email at rikkyo.ac.jp
