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Results 1 - 20 of 326,076  for All Library Resources

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1
Multifunctional 4,5-Diphenyl-1H-imidazole-Based Luminogens as Near UV/Deep Blue Emitters/Hosts for Organic Light-Emitting Diodes and Selective Picric Acid Detection
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Multifunctional 4,5-Diphenyl-1H-imidazole-Based Luminogens as Near UV/Deep Blue Emitters/Hosts for Organic Light-Emitting Diodes and Selective Picric Acid Detection

The Journal of Physical Chemistry C, 2023-01, Vol.127 (1), p.499-515 [Peer Reviewed Journal]

ISSN: 1932-7447 ;EISSN: 1932-7455 ;DOI: 10.1021/acs.jpcc.2c05220

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2
Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water
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Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water

Journal of Physical Chemistry C, 2023-02, Vol.127 (5), p.2544-2557 [Peer Reviewed Journal]

ISSN: 1932-7447 ;EISSN: 1932-7455 ;DOI: 10.1021/acs.jpcc.2c07098

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3
Best practices in machine learning for chemistry
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Best practices in machine learning for chemistry

Nature chemistry, 2021-06, Vol.13 (6), p.505-508 [Peer Reviewed Journal]

Springer Nature Limited 2021. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1755-4330 ;EISSN: 1755-4349 ;DOI: 10.1038/s41557-021-00716-z ;PMID: 34059804

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4
UV photodesorption of interstellar CO ice analogues: from subsurface excitation to surface desorption
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Article
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UV photodesorption of interstellar CO ice analogues: from subsurface excitation to surface desorption

Physical chemistry chemical physics : PCCP, 2012-07, Vol.14 (28), p.9929-9935 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/C2CP41177F

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5
Intermolecular dissociation energies of dispersively bound 1-naphthol⋅cycloalkane complexes
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Intermolecular dissociation energies of dispersively bound 1-naphthol⋅cycloalkane complexes

Journal of Chemical Physics, 2016, Vol.145 (24), p.244314-1 [Peer Reviewed Journal]

ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.4973013

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6
Mononuclear Lanthanide Complexes in Triangular Dodecahedron Geometry: Manifestation of Single Ion Magnet Behavior for DyIII Analogue
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Mononuclear Lanthanide Complexes in Triangular Dodecahedron Geometry: Manifestation of Single Ion Magnet Behavior for DyIII Analogue

Crystal Growth & Design, 2023-02, Vol.23 (2), p.1066-1075 [Peer Reviewed Journal]

ISSN: 1528-7483 ;EISSN: 1528-7505 ;DOI: 10.1021/acs.cgd.2c01226

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7
Computer simulations of ionic liquids at electrochemical interfaces
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Computer simulations of ionic liquids at electrochemical interfaces

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (38), p.15781-92 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/c3cp52088a ;PMID: 23985966

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8
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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9
Atomistic Models of Amorphous Metal-Organic Frameworks
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Atomistic Models of Amorphous Metal-Organic Frameworks

Journal of physical chemistry. C, 2022-04, Vol.126 (16), p.6905-6914 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1932-7447 ;EISSN: 1932-7455 ;DOI: 10.1021/acs.jpcc.2c01091

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10
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
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Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages

The Journal of chemical physics, 2024-04, Vol.160 (16) [Peer Reviewed Journal]

Attribution ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/5.0201701

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11
A pentagonal bipyramidal Co(II) single-ion magnet based on an asymmetric tetradentate ligand with easy plane anisotropy
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A pentagonal bipyramidal Co(II) single-ion magnet based on an asymmetric tetradentate ligand with easy plane anisotropy

Polyhedron, 2023-03, Vol.232, p.116275 [Peer Reviewed Journal]

ISSN: 0277-5387 ;DOI: 10.1016/j.poly.2022.116275

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12
Thin adhesive oil films lead to anomalously stable mixtures of water in oil
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Thin adhesive oil films lead to anomalously stable mixtures of water in oil

Science (American Association for the Advancement of Science), 2024-04, Vol.384 (6692), p.209-213 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0036-8075 ;EISSN: 1095-9203 ;DOI: 10.1126/science.adj6728

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13
πσ excited states in molecular photochemistry
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πσ excited states in molecular photochemistry

Physical chemistry chemical physics : PCCP, 2010-02, Vol.12 (6), p.1218-1238 [Peer Reviewed Journal]

2015 INIST-CNRS ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/b921706a

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14
Unexpected longer T$_1$ lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay
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Article
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Unexpected longer T$_1$ lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay

Physical chemistry chemical physics : PCCP, 2024-04 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/d4cp00875h

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15
Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
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Article
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Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Journal of physical chemistry. C, 2024-02, Vol.128 (8), p.3269-3280 [Peer Reviewed Journal]

Attribution - NonCommercial ;ISSN: 1932-7447 ;EISSN: 1932-7455 ;DOI: 10.1021/acs.jpcc.3c08176

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16
Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
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Article
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Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection

Journal of computational chemistry, 2024-04 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0192-8651 ;EISSN: 1096-987X ;DOI: 10.1002/jcc.27378

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17
Effect of surface chemistry on the electrical double layer in a long-chain ionic liquid
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Effect of surface chemistry on the electrical double layer in a long-chain ionic liquid

Langmuir, 2023-11, Vol.39 (47), p.16785-16796 [Peer Reviewed Journal]

Copyright ;ISSN: 0743-7463 ;EISSN: 1520-5827 ;DOI: 10.1021/acs.langmuir.3c02123

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18
Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy
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Unravelling the structural features of monosaccharide glyceraldehyde upon mono-hydration by quantum chemistry and rotational spectroscopy

The Journal of chemical physics, 2023-11, Vol.159 (19) [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/5.0176546

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19
Efficient hydrogen production on MoNi4 electrocatalysts with fast water dissociation kinetics
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Efficient hydrogen production on MoNi4 electrocatalysts with fast water dissociation kinetics

Nature communications, 2017-05, Vol.8 (1), p.15437-15437, Article 15437 [Peer Reviewed Journal]

Copyright Nature Publishing Group May 2017 ;Distributed under a Creative Commons Attribution 4.0 International License ;Copyright © 2017, The Author(s) 2017 The Author(s) ;ISSN: 2041-1723 ;EISSN: 2041-1723 ;DOI: 10.1038/ncomms15437 ;PMID: 28513620

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20
Vibrational transitions of H 2 Cl + : Potential energy surface and anharmonic computations
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Vibrational transitions of H 2 Cl + : Potential energy surface and anharmonic computations

Chemical physics letters, 2023-12, Vol.833 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0009-2614 ;EISSN: 1873-4448 ;DOI: 10.1016/j.cplett.2023.140914

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