| Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function H Nakatsuji, H Nakashima, Y Kurokawa, A Ishikawa Physical review letters 99 (24), 240402, 2007 | 109 | 2007 |
| Electrocatalytic synthesis of ammonia by surface proton hopping R Manabe, H Nakatsubo, A Gondo, K Murakami, S Ogo, H Tsuneki, ... Chemical Science 8 (8), 5434-5439, 2017 | 87 | 2017 |
| Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis A Ishikawa, T Doi, H Nakai Journal of catalysis 357, 213-222, 2018 | 63 | 2018 |
| Pd (ii)-promoted direct cross-coupling reaction of arenes via highly regioselective aromatic C–H activation: a theoretical study A Ishikawa, Y Nakao, H Sato, S Sakaki Dalton Transactions 39 (13), 3279-3289, 2010 | 56 | 2010 |
| Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method A Ishikawa, H Nakashima, H Nakatsuji The Journal of chemical physics 128 (12), 2008 | 45 | 2008 |
| Oxygen atom transfer reactions of iridium and osmium complexes: theoretical study of characteristic features and significantly large differences between these two complexes A Ishikawa, Y Nakao, H Sato, S Sakaki Inorganic chemistry 48 (17), 8154-8163, 2009 | 42 | 2009 |
| Accurate solutions of the Schrödinger and Dirac equations of H2+, HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field A Ishikawa, H Nakashima, H Nakatsuji Chemical Physics 401, 62-72, 2012 | 39 | 2012 |
| Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents A Ishikawa, K Sodeyama, Y Igarashi, T Nakayama, Y Tateyama, M Okada Physical Chemistry Chemical Physics 21 (48), 26399-26405, 2019 | 38 | 2019 |
| First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways A Ishikawa, Y Tateyama The Journal of Physical Chemistry C 122 (30), 17378-17388, 2018 | 37 | 2018 |
| Electron-hopping brings lattice strain and high catalytic activity in the low-temperature oxidative coupling of methane in an electric field S Ogo, H Nakatsubo, K Iwasaki, A Sato, K Murakami, T Yabe, A Ishikawa, ... The Journal of Physical Chemistry C 122 (4), 2089-2096, 2018 | 30 | 2018 |
| The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field K Murakami, Y Tanaka, R Sakai, K Toko, K Ito, A Ishikawa, T Higo, T Yabe, ... Catalysis Today 351, 119-124, 2020 | 29 | 2020 |
| Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism Y Sugawara, K Kamata, A Ishikawa, Y Tateyama, T Yamaguchi ACS Applied Energy Materials 4 (4), 3057-3066, 2021 | 28 | 2021 |
| Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential A Ishikawa, H Nakai Chemical Physics Letters 650, 159-164, 2016 | 27 | 2016 |
| Agglomeration suppression of a Fe-supported catalyst and its utilization for low-temperature ammonia synthesis in an electric field R Sakai, K Murakami, Y Mizutani, Y Tanaka, S Hayashi, A Ishikawa, ... ACS omega 5 (12), 6846-6851, 2020 | 26 | 2020 |
| Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters F Deushi, A Ishikawa, H Nakai The Journal of Physical Chemistry C 121 (28), 15272-15281, 2017 | 25 | 2017 |
| Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model H Nakai, A Ishikawa The Journal of Chemical Physics 141 (17), 2014 | 25 | 2014 |
| A first-principles microkinetics for homogeneous–heterogeneous reactions: application to oxidative coupling of methane catalyzed by magnesium oxide A Ishikawa, Y Tateyama ACS Catalysis 11 (5), 2691-2700, 2021 | 23 | 2021 |
| Theoretical study of photoinduced epoxidation of olefins catalyzed by ruthenium porphyrin A Ishikawa, S Sakaki The Journal of Physical Chemistry A 115 (18), 4774-4785, 2011 | 19 | 2011 |
| Governing factors of supports of ammonia synthesis in an electric field found using density functional theory K Murakami, Y Tanaka, S Hayashi, R Sakai, Y Hisai, Y Mizutani, ... The Journal of Chemical Physics 151 (6), 2019 | 15 | 2019 |
| Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion K Murakami, S Ogo, A Ishikawa, Y Takeno, T Higo, H Tsuneki, H Nakai, ... The Journal of Chemical Physics 152 (1), 2020 | 13 | 2020 |
