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Results 1 - 20 of 51,465  for All Library Resources

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1
UV photodesorption of interstellar CO ice analogues: from subsurface excitation to surface desorption
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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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2
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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3
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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4
Synthesis, photoelectric properties and photocatalytic activity of the Fe2O3/TiO2 heterogeneous photocatalysts
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Synthesis, photoelectric properties and photocatalytic activity of the Fe2O3/TiO2 heterogeneous photocatalysts

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (28), p.8033-8041 [Peer Reviewed Journal]

2015 INIST-CNRS ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/c002460k ;PMID: 20523943

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5
Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (27), p.17928-17936 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/C7CP02110K

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6
Scalable molecular dynamics on CPU and GPU architectures with NAMD
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Scalable molecular dynamics on CPU and GPU architectures with NAMD

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044130-044130 [Peer Reviewed Journal]

Author(s) ;Distributed under a Creative Commons Attribution 4.0 International License ;Copyright © 2020 Author(s) ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/5.0014475 ;PMID: 32752662 ;CODEN: JCPSA6

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7
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building
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The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

Physical chemistry chemical physics : PCCP, 2010-07, Vol.12 (28), p.7821-7839 [Peer Reviewed Journal]

2015 INIST-CNRS ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/c0cp00111b ;PMID: 20574571

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8
A New Way for Probing Bond Strength
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A New Way for Probing Bond Strength

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-03, Vol.124 (9), p.1850-1860 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1089-5639 ;EISSN: 1520-5215 ;DOI: 10.1021/acs.jpca.9b09845

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9
The Molpro quantum chemistry package
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The Molpro quantum chemistry package

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Peer Reviewed Journal]

Author(s) ;2020 Author(s). Published under license by AIP Publishing. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/5.0005081 ;PMID: 32295355 ;CODEN: JCPSA6

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10
Photocatalytic hydrogen evolution on dye-sensitized mesoporous carbon nitride photocatalyst with magnesium phthalocyanine
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Photocatalytic hydrogen evolution on dye-sensitized mesoporous carbon nitride photocatalyst with magnesium phthalocyanine

Physical chemistry chemical physics : PCCP, 2010-10, Vol.12 (40), p.13020-13025 [Peer Reviewed Journal]

2015 INIST-CNRS ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/c0cp00611d ;PMID: 20820579

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11
Structural analysis of highly porous gamma-Al2O3
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Structural analysis of highly porous gamma-Al2O3

Journal of solid state chemistry, 2014-09, Vol.217, p.1 [Peer Reviewed Journal]

ISSN: 0022-4596 ;ISSN: 1095-726X ;EISSN: 1095-726X ;DOI: 10.1016/j.jssc.2014.05.004

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12
A Nd6 molecular butterfly: a unique all-in-one material for SMM, MCE and maiden photosensitized opto-electronic device fabrication
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A Nd6 molecular butterfly: a unique all-in-one material for SMM, MCE and maiden photosensitized opto-electronic device fabrication

Dalton Transactions, 2022, Vol.51 (4), p.1617-1633 [Peer Reviewed Journal]

ISSN: 1477-9226 ;EISSN: 1477-9234 ;DOI: 10.1039/D1DT02364K

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13
Pressure and Phase Equilibria in Interacting Active Brownian Spheres
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Article
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Pressure and Phase Equilibria in Interacting Active Brownian Spheres

Physical review letters, 2015-05, Vol.114, p.198301 [Peer Reviewed Journal]

ISSN: 1079-7114 ;EISSN: 1079-7114 ;DOI: 10.1103/PhysRevLett.114.198301

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14
Visible-light-induced photocatalysis through surface plasmon excitation of gold on titania surfaces
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Visible-light-induced photocatalysis through surface plasmon excitation of gold on titania surfaces

Physical chemistry chemical physics : PCCP, 2010-03, Vol.12 (10), p.2344-2355 [Peer Reviewed Journal]

2015 INIST-CNRS ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/b917399d ;PMID: 20449347

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15
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

The Journal of chemical physics, 2020-03, Vol.152 (12), p.124119-124119 [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/). ;Attribution ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.5142502 ;PMID: 32241132 ;CODEN: JCPSA6

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16
Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework
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Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (17), p.11586-11592 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/c5cp01307k

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17
Ice in space: surface science investigations of the thermal desorption of model interstellar ices on dust grain analogue surfaces
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Article
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Ice in space: surface science investigations of the thermal desorption of model interstellar ices on dust grain analogue surfaces

Physical chemistry chemical physics : PCCP, 2010-06, Vol.12 (23), p.5947-5969 [Peer Reviewed Journal]

2015 INIST-CNRS ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/b917005g ;PMID: 20520900

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18
Relativistic Hamiltonians for Chemistry: A Primer
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Relativistic Hamiltonians for Chemistry: A Primer

Chemphyschem, 2011-12, Vol.12 (17), p.3077-3094 [Peer Reviewed Journal]

Copyright © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2015 INIST-CNRS ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1439-4235 ;EISSN: 1439-7641 ;DOI: 10.1002/cphc.201100682 ;PMID: 22076930

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19
System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Chemphyschem, 2011-12, Vol.12 (17), p.3414-3420 [Peer Reviewed Journal]

Copyright © 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2015 INIST-CNRS ;Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. ;ISSN: 1439-4235 ;EISSN: 1439-7641 ;DOI: 10.1002/cphc.201100521 ;PMID: 22012803

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20
Necessary and sufficient elastic stability conditions in various crystal systems
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Article
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Necessary and sufficient elastic stability conditions in various crystal systems

Physical review. B, Condensed matter and materials physics, 2014-12, Vol.90 [Peer Reviewed Journal]

Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1098-0121 ;EISSN: 1550-235X ;DOI: 10.1103/PhysRevB.90.224104

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