Results 181 to 190 of about 811,421 (270)

Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory [PDF]

, 2010
Bryan M. Wong, Timothy H. Hsieh
openalex   +1 more source

Excited-State Forces with the Gaussian and Augmented Plane Wave Method for the Tamm-Dancoff Approximation of Time-Dependent Density Functional Theory. [PDF]

J Chem Theory Comput
Sertcan Gökmen B, Hutter J, Hehn AS.
europepmc   +1 more source

Microscopic Description of Nuclear Structure and Fission Dynamics using Time-Dependent Density Functional Theory

Sadeghi, Hossein
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Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. [PDF]

Phys Chem Chem Phys, 2020
Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y.   +9 more
europepmc   +1 more source

Enhancing the Photoelectric Properties of Zinc Porphyrin Dyes by Introducing Five-Membered Heterocyclic Rings into the Electron Donor: A Density Functional Theory and Time-Dependent Density Functional Theory Study. [PDF]

ACS Omega, 2021
Yuan Q, Yu Y, Sun Z, Song X.
europepmc   +1 more source

IMPROVING CHEMOTHERAPY DRUG DESIGN: A TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY OF THE BERGMAN PHOTOCYCLIZATION REACTIVITY OF ENEDIYNES

, 2014
Phillip James Marzouk
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Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Open Physics, 2013
Curchod Basile, Penfold Thomas, Rothlisberger Ursula, Tavernelli Ivano   +3 more
doaj   +1 more source

Benchmarking Functionals for Strong-Field Light-Matter Interactions in Adiabatic Time-Dependent Density Functional Theory. [PDF]

J Phys Chem Lett
Neufeld O, Tancogne-Dejean N, Rubio A.
europepmc   +1 more source

Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. [PDF]

Phys Chem Chem Phys, 2020
Pei Z, Yang J, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y.   +9 more
europepmc   +1 more source

Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory

, 2015
Sivan Refaely‐Abramson, Manish Jain, Sahar Sharifzadeh, Jeffrey B. Neaton, Leeor Kronik   +4 more
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