1. A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles. Issue 1 (3rd October 2018) Authors: Kaledin, Alexey L.; Hill, Craig L.; Lian, Tianquan; Musaev, Djamaladdin G. Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 212 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations. Issue 2 (12th December 2018) Authors: Yu, Tao; Fabunmi, Florence; Huang, Jingsong; Sumpter, Bobby G.; Jakowski, Jacek Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 2(2019) Page Start: 532 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A kinetics study of ligand substitution reaction on dinuclear platinum complexes: Stochastic versus deterministic approach1. Issue 1 (9th October 2018) Authors: Iioka, Tatsuya; Takahashi, Satoshi; Yoshida, Yuichiro; Matsumura, Yoshihiro; Hiraoka, Shuichi; Sato, Hirofumi Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 279 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid–arsenic acid anion and acetic acid–phosphoric acid anion clusters. Issue 1 (9th October 2018) Authors: Kawashima, Yukio; Sawada, Keisuke; Nakajima, Takahito; Tachikawa, Masanori Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 172 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. A systematic study of minima in alanine dipeptide. Issue 2 (23rd October 2018) Authors: Mironov, Vladimir; Alexeev, Yuri; Mulligan, Vikram Khipple; Fedorov, Dmitri G. Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 2(2019) Page Start: 297 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. A Theoretical study on the charge and discharge states of Na‐ion battery cathode material, Na1+xFePO4F. Issue 1 (20th October 2018) Authors: Shinagawa, Chikashi; Morikawa, Yusuke; Nishimura, Shin‐ichi; Ushiyama, Hiroshi; Yamada, Atsuo; Yamashita, Koichi Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 237 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean. Issue 2 (11th October 2018) Authors: Shimamura, Kohei; Shimojo, Fuyuki; Nakano, Aiichiro; Tanaka, Shigenori Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 2(2019) Page Start: 349 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Ab initio surface hopping excited‐state molecular dynamics approach on the basis of spin–orbit coupled states: An application to the A‐band photodissociation of CH3I. Issue 2 (19th November 2018) Authors: Kamiya, Muneaki; Taketsugu, Tetsuya Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 2(2019) Page Start: 456 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)]. Issue 1 (19th November 2018) Authors: Song, Jong‐Won; Hirao, Kimihiko Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 105 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides. Issue 1 (19th November 2018) Authors: Chan, Bun; Radom, Leo Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 82 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗