Search research articles
Contact Us
Filters
Showing results (31-40 of 85) with videos related to
Page
of 9
Sort By:
Physical Chemistry Chemical Physics : PCCP
|
January 3, 2019
Theoretical study on the reaction mechanism of OH radical with Z(E)-CF<sub>3</sub>CH[double bond, length as m-dash]CHF
Chao Xu, Chaoyang Wang, Bo Li, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals
Shaopeng Li, Linping Hu, Liang Peng, et al.
The Journal of Chemical Physics
|
December 9, 2021
Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface
Shichen Lin, Daoling Peng, Weitao Yang, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 3, 2022
An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability
Bo Li, Tiejun Xiao, Hujun Shen, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 25, 2021
Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces
Ying Hu, Chao Xu, Linfeng Ye, et al.
Journal of Chemical Theory and Computation
|
August 15, 2017
Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals
Daoling Peng, Shaopeng Li, Liang Peng, et al.
Journal of Computational Chemistry
|
April 18, 2009
Elongation cutoff technique armed with quantum fast multipole method for linear scaling
Jacek Korchowiec, Jakub Lewandowski, Marcin Makowski, et al.
The Journal of Chemical Physics
|
May 27, 2009
Band structures built by the elongation method
Anna Pomogaeva, Michael Springborg, Bernard Kirtman, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 24, 2017
Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M-(C<sub>2</sub>NH<sub>5</sub>)<sub>n</sub>
Bo Li, Chao Xu, Xuan Xu, et al.
The Journal of Physical Chemistry. A
|
August 22, 2023
Torsion Angles between Donor and Acceptor Moieties as a Descriptor for Designing Nonlinear Optics and Thermally Activated Delayed Fluorescence Materials
Bo Li, Tiejun Xiao, Feng Long Gu, et al.
Page
of 9
Search research articles
Search
Showing results (31-40 of 85) with videos related to
Sort By:
Page
of 9
Physical Chemistry Chemical Physics : PCCP
|
January 3, 2019
Theoretical study on the reaction mechanism of OH radical with Z(E)-CF<sub>3</sub>CH[double bond, length as m-dash]CHF
Chao Xu, Chaoyang Wang, Bo Li, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals
Shaopeng Li, Linping Hu, Liang Peng, et al.
The Journal of Chemical Physics
|
December 9, 2021
Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface
Shichen Lin, Daoling Peng, Weitao Yang, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 3, 2022
An intramolecular-locked strategy for designing nonlinear optical materials with remarkable first hyperpolarizability
Bo Li, Tiejun Xiao, Hujun Shen, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 25, 2021
Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces
Ying Hu, Chao Xu, Linfeng Ye, et al.
Journal of Chemical Theory and Computation
|
August 15, 2017
Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals
Daoling Peng, Shaopeng Li, Liang Peng, et al.
Journal of Computational Chemistry
|
April 18, 2009
Elongation cutoff technique armed with quantum fast multipole method for linear scaling
Jacek Korchowiec, Jakub Lewandowski, Marcin Makowski, et al.
The Journal of Chemical Physics
|
May 27, 2009
Band structures built by the elongation method
Anna Pomogaeva, Michael Springborg, Bernard Kirtman, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 24, 2017
Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M-(C<sub>2</sub>NH<sub>5</sub>)<sub>n</sub>
Bo Li, Chao Xu, Xuan Xu, et al.
The Journal of Physical Chemistry. A
|
August 22, 2023
Torsion Angles between Donor and Acceptor Moieties as a Descriptor for Designing Nonlinear Optics and Thermally Activated Delayed Fluorescence Materials
Bo Li, Tiejun Xiao, Feng Long Gu, et al.
Page
of 9