(Q35043667)

English

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

scientific article published on 12 May 2011

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units (English)

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

density functional theory

1 reference

based on heuristic

inferred from title

time-dependent density functional theory

1 reference

based on heuristic

inferred from title

object named as

Todd J Martínez

4

0 references

author name string

Christine M Isborn

1

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Nathan Luehr

2

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Ivan S Ufimtsev

3

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

publication date

12 May 2011

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Journal of Chemical Theory and Computation

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

7

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

6

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

1814-1823

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

1 reference

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Accelerating Density Functional Calculations with Graphics Processing Unit.

1 reference

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Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

1 reference

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1 reference

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Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units.

1 reference

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Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory.

1 reference

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Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs).

1 reference

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Excited-state structure of oligothiophene dendrimers: computational and experimental study

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Accelerating molecular dynamic simulation on graphics processing units

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Low-barrier hydrogen bond in photoactive yellow protein

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Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

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Accelerating molecular modeling applications with graphics processors

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Single-reference ab initio methods for the calculation of excited states of large molecules

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The Amber biomolecular simulation programs

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Time-dependent density functional theory: past, present, and future.

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media

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Thiophene dendrimers as entangled photon sensor materials.

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Insights into current limitations of density functional theory.

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Pseudospectral time-dependent density functional theory.

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Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems

1 reference

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1 reference

https://pubmed.ncbi.nlm.nih.gov/21687784

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A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

1 reference

https://pubmed.ncbi.nlm.nih.gov/21687784

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1021/CT200030K

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

ResearchGate publication ID

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