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Journal of Chemical Theory and Computation
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November 21, 2015
Automatized Parameterization of DFTB Using Particle Swarm Optimization
Chien-Pin Chou, Yoshifumi Nishimura, Chin-Chai Fan, et al.
Nanoscale
|
January 21, 2016
QM/MD studies on graphene growth from small islands on the Ni(111) surface
Menggai Jiao, Wei Song, Hu-Jun Qian, et al.
The Journal of Chemical Physics
|
March 1, 2023
Accelerating the density-functional tight-binding method using graphical processing units
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, et al.
Scientific Reports
|
November 17, 2023
Deep learning workflow for the inverse design of molecules with specific optoelectronic properties
Pilsun Yoo, Debsindhu Bhowmik, Kshitij Mehta, et al.
Angewandte Chemie (International Ed. in English)
|
June 7, 2017
Electrically Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly
Noriaki Ozaki, Hirotoshi Sakamoto, Taishi Nishihara, et al.
Journal of Chemical Theory and Computation
|
April 19, 2019
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
Van Quan Vuong, Yoshio Nishimoto, Dmitri G Fedorov, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2013
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
Alister J Page, Chien-Pin Chou, Buu Q Pham, et al.
Nature Communications
|
March 31, 2019
Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests
Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 6, 2011
Regioselectivity control of graphene functionalization by ripples
Xingfa Gao, Ying Wang, Xin Liu, et al.
Angewandte Chemie (International Ed. in English)
|
August 15, 2013
Photochemical double 5-exo cyclization of alkenyl-substituted dithienylacetylenes: efficient synthesis of diarylated dithienofulvalenes
Aiko Fukazawa, Takashi Karasawa, Hongyu Zhang, et al.
Page
of 17
Search research articles
Search
Showing results (101-110 of 162) with videos related to
Sort By:
Page
of 17
Journal of Chemical Theory and Computation
|
November 21, 2015
Automatized Parameterization of DFTB Using Particle Swarm Optimization
Chien-Pin Chou, Yoshifumi Nishimura, Chin-Chai Fan, et al.
Nanoscale
|
January 21, 2016
QM/MD studies on graphene growth from small islands on the Ni(111) surface
Menggai Jiao, Wei Song, Hu-Jun Qian, et al.
The Journal of Chemical Physics
|
March 1, 2023
Accelerating the density-functional tight-binding method using graphical processing units
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, et al.
Scientific Reports
|
November 17, 2023
Deep learning workflow for the inverse design of molecules with specific optoelectronic properties
Pilsun Yoo, Debsindhu Bhowmik, Kshitij Mehta, et al.
Angewandte Chemie (International Ed. in English)
|
June 7, 2017
Electrically Activated Conductivity and White Light Emission of a Hydrocarbon Nanoring-Iodine Assembly
Noriaki Ozaki, Hirotoshi Sakamoto, Taishi Nishihara, et al.
Journal of Chemical Theory and Computation
|
April 19, 2019
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
Van Quan Vuong, Yoshio Nishimoto, Dmitri G Fedorov, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 8, 2013
Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra
Alister J Page, Chien-Pin Chou, Buu Q Pham, et al.
Nature Communications
|
March 31, 2019
Water-mediated deracemization of a bisporphyrin helicate assisted by diastereoselective encapsulation of chiral guests
Naoki Ousaka, Shinya Yamamoto, Hiroki Iida, et al.
Physical Chemistry Chemical Physics : PCCP
|
October 6, 2011
Regioselectivity control of graphene functionalization by ripples
Xingfa Gao, Ying Wang, Xin Liu, et al.
Angewandte Chemie (International Ed. in English)
|
August 15, 2013
Photochemical double 5-exo cyclization of alkenyl-substituted dithienylacetylenes: efficient synthesis of diarylated dithienofulvalenes
Aiko Fukazawa, Takashi Karasawa, Hongyu Zhang, et al.
Page
of 17