An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

Joshua J. Goings; Xiaosong Li

doi:10.1063/1.4953668

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

The Journal of Chemical Physics ◽

10.1063/1.4953668 ◽

2016 ◽

Vol 144 (23) ◽

pp. 234102 ◽

Cited By ~ 24

Author(s):

Joshua J. Goings ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Atomic Orbital ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Band Spectra ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of Chemical Physics ◽

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence

Chemical Physics ◽

10.1016/j.chemphys.2019.110464 ◽

2019 ◽

Vol 527 ◽

pp. 110464 ◽

Cited By ~ 3

Author(s):

J. Mattiat ◽

S. Luber

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Gauge Dependence ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

A Magnetic and Electronic Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp101372s ◽

2010 ◽

Vol 114 (21) ◽

pp. 6308-6321 ◽

Cited By ~ 11

Author(s):

Hristina R. Zhekova ◽

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Nitrite Reductase ◽

Density Functional ◽

Basic Protein ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Real-time time dependent density functional theory with numerical atomic orbital basis set: methodology and applications

Acta Physica Sinica ◽

10.7498/aps.67.20180487 ◽

2018 ◽

Vol 67 (12) ◽

pp. 120201

Author(s):

Guan Meng-Xue ◽

Lian Chao ◽

Meng Sheng

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Atomic Orbital ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

Orbital Basis ◽

Dependent Density

Download Full-text

Magnetic circular dichroism in real-time time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.3575587 ◽

2011 ◽

Vol 134 (14) ◽

pp. 144106 ◽

Cited By ~ 30

Author(s):

K.-M. Lee ◽

K. Yabana ◽

G. F. Bertsch

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Time Dependent ◽

Functional Theory ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Time Dependent Density Functional Theory Calculations for Electronic Circular Dichroism Spectra and Optical Rotations of Conformationally Flexible Chiral Donor−Acceptor Dyad

The Journal of Organic Chemistry ◽

10.1021/jo061855i ◽

2006 ◽

Vol 71 (26) ◽

pp. 9797-9806 ◽

Cited By ~ 34

Author(s):

Tadashi Mori ◽

Yoshihisa Inoue ◽

Stefan Grimme

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Donor Acceptor ◽

Optical Rotations ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Vacuum-Ultraviolet Electronic Circular Dichroism Study of Methyl α-d-Glucopyranoside in Aqueous Solution by Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp306914s ◽

2012 ◽

Vol 116 (40) ◽

pp. 9996-10003 ◽

Cited By ~ 10

Author(s):

Koichi Matsuo ◽

Hirofumi Namatame ◽

Masaki Taniguchi ◽

Kunihiko Gekko

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vacuum Ultraviolet ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00632 ◽

2019 ◽

Vol 15 (12) ◽

pp. 6824-6831 ◽

Cited By ~ 3

Author(s):

Shichao Sun ◽

Ryan A. Beck ◽

David Williams-Young ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Time Dependent ◽

Functional Theory ◽

Atomic Orbitals ◽

Circular Dichroïsm ◽

Magnetic Circular Dichroism Spectra ◽

Dependent Density

Download Full-text

A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine

Theoretical Chemistry Accounts ◽

10.1007/s00214-006-0205-2 ◽

2007 ◽

Vol 117 (5-6) ◽

pp. 793-803 ◽

Cited By ~ 1

Author(s):

Giuliano Alagona ◽

Caterina Ghio ◽

Susanna Monti

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Test Case ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text

Vacuum-Ultraviolet Electronic Circular Dichroism ofl-Alanine in Aqueous Solution Investigated by Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp051763h ◽

2005 ◽

Vol 109 (31) ◽

pp. 6928-6933 ◽

Cited By ~ 36

Author(s):

Takayuki Fukuyama ◽

Koichi Matsuo ◽

Kunihiko Gekko

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Circular Dichroism ◽

Density Functional ◽

Vacuum Ultraviolet ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Circular Dichroïsm ◽

Dependent Density

Download Full-text