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Refined by: subject: Density Functional Theory remove
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1
Communication: self-interaction correction with unitary invariance in density functional theory
Communication: self-interaction correction with unitary invariance in density functional theory
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Communication: self-interaction correction with unitary invariance in density functional theory

The Journal of chemical physics, 2014-03, Vol.140 (12), p.121103-121103 [Peer Reviewed Journal]

ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.4869581 ;PMID: 24697415

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2
Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells
Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells
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Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells

Journal of computational chemistry, 2013-07, Vol.34 (19), p.1611-1619 [Peer Reviewed Journal]

Copyright © 2013 Wiley Periodicals, Inc ;Copyright © 2013 Wiley Periodicals, Inc. ;ISSN: 0192-8651 ;EISSN: 1096-987X ;DOI: 10.1002/jcc.23298 ;PMID: 23609219

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3
Spin Density Topology
Spin Density Topology
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Spin Density Topology

Molecules (Basel, Switzerland), 2020-08, Vol.25 (15), p.3537 [Peer Reviewed Journal]

2020. This work is licensed under http://creativecommons.org/licenses/by/3.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;2020 by the authors. 2020 ;ISSN: 1420-3049 ;EISSN: 1420-3049 ;DOI: 10.3390/molecules25153537 ;PMID: 32748885

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4
Gedanken densities and exact constraints in density functional theory
Gedanken densities and exact constraints in density functional theory
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Gedanken densities and exact constraints in density functional theory

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A533-18A533 [Peer Reviewed Journal]

ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.4870763 ;PMID: 24832341

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5
Azo compounds as a family of organic electrode materials for alkali-ion batteries
Azo compounds as a family of organic electrode materials for alkali-ion batteries
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Azo compounds as a family of organic electrode materials for alkali-ion batteries

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (9), p.2004-2009 [Peer Reviewed Journal]

Volumes 1–89 and 106–114, copyright as a collective work only; author(s) retains copyright to individual articles ;Copyright National Academy of Sciences Feb 27, 2018 ;2018 ;ISSN: 0027-8424 ;EISSN: 1091-6490 ;DOI: 10.1073/pnas.1717892115 ;PMID: 29440381

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6
Single atom tungsten doped ultrathin α-Ni(OH) 2 for enhanced electrocatalytic water oxidation
Single atom tungsten doped ultrathin α-Ni(OH) 2 for enhanced electrocatalytic water oxidation
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Single atom tungsten doped ultrathin α-Ni(OH) 2 for enhanced electrocatalytic water oxidation

Nature communications, 2019-05, Vol.10 (1), p.2149-2149, Article 2149 [Peer Reviewed Journal]

The Author(s) 2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;The Author(s) 2019 ;ISSN: 2041-1723 ;EISSN: 2041-1723 ;DOI: 10.1038/s41467-019-09845-z ;PMID: 31089139

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7
Reversible superdense ordering of lithium between two graphene sheets
Reversible superdense ordering of lithium between two graphene sheets
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Reversible superdense ordering of lithium between two graphene sheets

Nature (London), 2018-12, Vol.564 (7735), p.234-239 [Peer Reviewed Journal]

COPYRIGHT 2018 Nature Publishing Group ;Copyright Nature Publishing Group Dec 13, 2018 ;ISSN: 0028-0836 ;EISSN: 1476-4687 ;DOI: 10.1038/s41586-018-0754-2 ;PMID: 30478294

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8
Density Functional Theory: A Practical Introduction
Density Functional Theory: A Practical Introduction
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Density Functional Theory: A Practical Introduction

ISBN: 9780470373170 ;ISBN: 0470373172 ;ISBN: 9780470447703 ;ISBN: 0470447702 ;ISBN: 0470447710 ;ISBN: 9780470447710 ;EISBN: 0470447702 ;EISBN: 9780470447703 ;DOI: 10.1002/9780470447710 ;OCLC: 441874984 ;LCCallNum: QC20.7.D43

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9
A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions
A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions
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A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions

Molecules (Basel, Switzerland), 2017-05, Vol.22 (5), p.750 [Peer Reviewed Journal]

Copyright MDPI AG 2017 ;2017 by the authors. 2017 ;ISSN: 1420-3049 ;EISSN: 1420-3049 ;DOI: 10.3390/molecules22050750 ;PMID: 28481228

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10
Modern quantum chemistry with [Open]Molcas
Modern quantum chemistry with [Open]Molcas
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Modern quantum chemistry with [Open]Molcas

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214117-214117 [Peer Reviewed Journal]

Author(s) ;2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). ;info:eu-repo/semantics/openAccess ;Attribution ;ISSN: 0021-9606 ;ISSN: 1089-7690 ;EISSN: 1089-7690 ;DOI: 10.1063/5.0004835 ;CODEN: JCPSA6

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11
On the Origin of Seebeck Coefficient Inversion in Highly Doped Conducting Polymers
On the Origin of Seebeck Coefficient Inversion in Highly Doped Conducting Polymers
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On the Origin of Seebeck Coefficient Inversion in Highly Doped Conducting Polymers

Advanced functional materials, 2022-05, Vol.32 (20) [Peer Reviewed Journal]

ISSN: 1616-301X ;ISSN: 1616-3028 ;EISSN: 1616-3028 ;DOI: 10.1002/adfm.202112276

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12
Quantum-mechanical condensed matter simulations with CRYSTAL
Quantum-mechanical condensed matter simulations with CRYSTAL
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Quantum-mechanical condensed matter simulations with CRYSTAL

Wiley interdisciplinary reviews. Computational molecular science, 2018-07, Vol.8 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1759-0884 ;EISSN: 1759-0884 ;DOI: 10.1002/wcms.1360

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13
A flexible electron-blocking interfacial shield for dendrite-free solid lithium metal batteries
A flexible electron-blocking interfacial shield for dendrite-free solid lithium metal batteries
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A flexible electron-blocking interfacial shield for dendrite-free solid lithium metal batteries

Nature communications, 2021-01, Vol.12 (1), p.176-176, Article 176 [Peer Reviewed Journal]

The Author(s) 2021. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License. ;The Author(s) 2021 ;ISSN: 2041-1723 ;EISSN: 2041-1723 ;DOI: 10.1038/s41467-020-20463-y ;PMID: 33420065

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14
Aspherical scattering factors for SHELXL – model, implementation and application
Aspherical scattering factors for SHELXL – model, implementation and application
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Aspherical scattering factors for SHELXL – model, implementation and application

Acta crystallographica. Section A, Foundations and advances, 2019-01, Vol.75 (1), p.50-62 [Peer Reviewed Journal]

Jens Lübben et al. 2019 ;open access. ;Copyright Wiley Subscription Services, Inc. Jan 2019 ;Jens Lübben et al. 2019 2019 ;ISSN: 2053-2733 ;ISSN: 0108-7673 ;EISSN: 2053-2733 ;EISSN: 1600-5724 ;DOI: 10.1107/S2053273318013840 ;PMID: 30575583

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15
Ions in solution: density corrected density functional theory (DC-DFT)
Ions in solution: density corrected density functional theory (DC-DFT)
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Ions in solution: density corrected density functional theory (DC-DFT)

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A528-18A528 [Peer Reviewed Journal]

ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.4869189 ;PMID: 24832336

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16
Two symmetric n-type interfaces SrTiO3/LaAlO3 in perovskite: Electronic properties from density functional theory
Two symmetric n-type interfaces SrTiO3/LaAlO3 in perovskite: Electronic properties from density functional theory
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Two symmetric n-type interfaces SrTiO3/LaAlO3 in perovskite: Electronic properties from density functional theory

Journal of applied physics, 2016-06, Vol.119 (24) [Peer Reviewed Journal]

Author(s) ;ISSN: 0021-8979 ;EISSN: 1089-7550 ;DOI: 10.1063/1.4954293 ;CODEN: JAPIAU

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17
Doubly hybrid density functionals that correctly describe both density and energy for atoms
Doubly hybrid density functionals that correctly describe both density and energy for atoms
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Doubly hybrid density functionals that correctly describe both density and energy for atoms

Proceedings of the National Academy of Sciences - PNAS, 2018-03, Vol.115 (10), p.2287-2292 [Peer Reviewed Journal]

Volumes 1–89 and 106–114, copyright as a collective work only; author(s) retains copyright to individual articles ;Copyright National Academy of Sciences Mar 6, 2018 ;2018 ;ISSN: 0027-8424 ;EISSN: 1091-6490 ;DOI: 10.1073/pnas.1713047115 ;PMID: 29444857

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18
Self-consistent implementation of locally scaled self-interaction-correction method
Self-consistent implementation of locally scaled self-interaction-correction method
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Self-consistent implementation of locally scaled self-interaction-correction method

The Journal of chemical physics, 2023-02, Vol.158 (6) [Peer Reviewed Journal]

ISSN: 0021-9606 ;EISSN: 1089-7690

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19
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
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Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional

ISSN: 0192-8651 ;EISSN: 1096-987X ;DOI: 10.1002/jcc.27302

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20
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional
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Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional

ISSN: 0192-8651 ;EISSN: 1096-987X ;DOI: 10.1002/jcc.27302

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