electronic structure calculation Latest Research Papers

Fourier-transform spectroscopy and relativistic electronic structure calculation on the c3Σ+ state of KCs

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2021.107902 ◽

2021 ◽

pp. 107902

Author(s):

A. Kruzins ◽

V. Krumins ◽

M. Tamanis ◽

R. Ferber ◽

A.V. Oleynichenko ◽

...

Keyword(s):

Electronic Structure ◽

Fourier Transform ◽

Fourier Transform Spectroscopy ◽

Structure Calculation ◽

Electronic Structure Calculation

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PWDFT.jl: A Julia package for electronic structure calculation using density functional theory and plane wave basis

Computer Physics Communications ◽

10.1016/j.cpc.2020.107372 ◽

2020 ◽

Vol 256 ◽

pp. 107372

Author(s):

Fadjar Fathurrahman ◽

Mohammad Kemal Agusta ◽

Adhitya Gandaryus Saputro ◽

Hermawan Kresno Dipojono

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Plane Wave ◽

Density Functional ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Functional Theory

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Full Electronic Structure Calculation of Quantum Mechanics in Binding Site of Protease 6LU7

10.22541/au.160114324.40478501 ◽

2020 ◽

Author(s):

Linxiang Zhou

Keyword(s):

Electronic Structure ◽

Quantum Mechanics ◽

Binding Site ◽

Structure Calculation ◽

Electronic Structure Calculation

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Comparative Electronic Structure Calculation of A$_{3-x}$A$'$$_{x}$Ti$_2$O$_7$

New Physics Sae Mulli ◽

10.3938/npsm.70.284 ◽

2020 ◽

Vol 70 (4) ◽

pp. 284-291

Author(s):

Hyewon LEE ◽

Bog Gi KIM*

Keyword(s):

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation

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Electronic structure calculation of HfO2 with mBJ potential using precise experimental structure

10.1063/5.0016810 ◽

2020 ◽

Author(s):

S. Pathak ◽

T. Das ◽

J. Nandi ◽

P. Das

Keyword(s):

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Experimental Structure

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Recent Progresses in Ab Initio Electronic Structure Calculation toward Understandings of Functional Mechanisms of Biological Macromolecular Systems

Panorama of Contemporary Quantum Mechanics - Concepts and Applications ◽

10.5772/intechopen.83545 ◽

2019 ◽

Author(s):

Jiyoung Kang ◽

Takuya Sumi ◽

Masaru Tateno

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Macromolecular Systems ◽

Functional Mechanisms ◽

Ab Initio Electronic Structure

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Synthesis, structural characterization, electronic structure calculation, molecular docking study and biological activity of triorganotin(IV) complexes of schiff base (E)-4-amino-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1H-1,2,4-triazole-5(4H)-thione)

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.07.066 ◽

2019 ◽

Vol 1197 ◽

pp. 519-534 ◽

Cited By ~ 6

Author(s):

Rachana Joshi ◽

Ankita Kumari ◽

Karuna Singh ◽

Hirdyesh Mishra ◽

Sandeep Pokharia

Keyword(s):

Electronic Structure ◽

Biological Activity ◽

Schiff Base ◽

Molecular Docking ◽

Structural Characterization ◽

Docking Study ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Molecular Docking Study

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Fourier-transform spectroscopy, relativistic electronic structure calculation, and coupled-channel deperturbation analysis of the fully mixed A1Σu+ and b3Πu states of Cs2

Physical Review A ◽

10.1103/physreva.100.042507 ◽

2019 ◽

Vol 100 (4) ◽

Cited By ~ 4

Author(s):

A. Znotins ◽

A. Kruzins ◽

M. Tamanis ◽

R. Ferber ◽

E. A. Pazyuk ◽

...

Keyword(s):

Electronic Structure ◽

Fourier Transform ◽

Fourier Transform Spectroscopy ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Coupled Channel

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An accurate ab initio electronic structure calculation for interstellar argonium

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2019.06.017 ◽

2019 ◽

Vol 234 ◽

pp. 139-146 ◽

Cited By ~ 1

Author(s):

V.A. Terashkevich ◽

E.A. Pazyuk ◽

A.V. Stolyarov ◽

D.S. Wiebe

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Ab Initio Electronic Structure

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Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00057 ◽

2019 ◽

Vol 15 (4) ◽

pp. 2331-2345 ◽

Cited By ~ 30

Author(s):

Chenru Duan ◽

Jon Paul Janet ◽

Fang Liu ◽

Aditya Nandy ◽

Heather J. Kulik

Keyword(s):

Machine Learning ◽

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Learning Models ◽

Learning From Failure ◽

Machine Learning Models

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electronic structure calculation
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Fourier-transform spectroscopy and relativistic electronic structure calculation on the c3Σ+ state of KCs

PWDFT.jl: A Julia package for electronic structure calculation using density functional theory and plane wave basis

Full Electronic Structure Calculation of Quantum Mechanics in Binding Site of Protease 6LU7

Comparative Electronic Structure Calculation of A$_{3-x}$A$'$$_{x}$Ti$_2$O$_7$

Electronic structure calculation of HfO2 with mBJ potential using precise experimental structure

Recent Progresses in Ab Initio Electronic Structure Calculation toward Understandings of Functional Mechanisms of Biological Macromolecular Systems

Synthesis, structural characterization, electronic structure calculation, molecular docking study and biological activity of triorganotin(IV) complexes of schiff base (E)-4-amino-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1H-1,2,4-triazole-5(4H)-thione)

Fourier-transform spectroscopy, relativistic electronic structure calculation, and coupled-channel deperturbation analysis of the fully mixed A1Σu+ and b3Πu states of Cs2

An accurate ab initio electronic structure calculation for interstellar argonium

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

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electronic structure calculationRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Fourier-transform spectroscopy and relativistic electronic structure calculation on the c3Σ+ state of KCs

PWDFT.jl: A Julia package for electronic structure calculation using density functional theory and plane wave basis

Full Electronic Structure Calculation of Quantum Mechanics in Binding Site of Protease 6LU7

Comparative Electronic Structure Calculation of A$_{3-x}$A$'$$_{x}$Ti$_2$O$_7$

Electronic structure calculation of HfO2 with mBJ potential using precise experimental structure

Recent Progresses in Ab Initio Electronic Structure Calculation toward Understandings of Functional Mechanisms of Biological Macromolecular Systems

Synthesis, structural characterization, electronic structure calculation, molecular docking study and biological activity of triorganotin(IV) complexes of schiff base (E)-4-amino-3-(2-(2-hydroxybenzylidene)hydrazinyl)-1H-1,2,4-triazole-5(4H)-thione)

Fourier-transform spectroscopy, relativistic electronic structure calculation, and coupled-channel deperturbation analysis of the fully mixed A1Σu+ and b3Πu states of Cs2

An accurate ab initio electronic structure calculation for interstellar argonium

Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models

electronic structure calculation
Recently Published Documents