Crystallography Open Database

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7228540 CIFC24 H20 Cl6 P UC 1 2/c 122.6559; 6.7274; 17.4505
90; 97.218; 90
2638.6Gendron, Frédéric; Fleischauer, Valerie E.; Duignan, Thomas J.; Scott, Brian L.; Löble, Matthias W.; Cary, Samantha K.; Kozimor, Stosh A.; Bolvin, Hélène; Neidig, Michael L.; Autschbach, Jochen
Magnetic circular dichroism of UCl6− in the ligand-to-metal charge-transfer spectral region
Phys. Chem. Chem. Phys., 2017
7228553 CIFC24 H22 N4 SP -18.1093; 9.6; 13.0873
89.2148; 84.7426; 86.5008
1012.63Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix
Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
Phys. Chem. Chem. Phys., 2017
7228554 CIFC24 H22 N4 SP 1 21/n 18.8456; 23.4528; 10.109
90; 104.403; 90
2031.2Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix
Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
Phys. Chem. Chem. Phys., 2017
7228555 CIFC24 H22 N4 SC 1 2/c 120.8317; 9.8784; 20.8194
90; 105.837; 90
4121.7Kautny, Paul; Glöcklhofer, Florian; Kader, Thomas; Mewes, Jan-Michael; Stoeger, Berthold; Fröhlich, Johannes; Lumpi, Daniel; Plasser, Felix
Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
Phys. Chem. Chem. Phys., 2017
7228620 CIFC18 H20 Cl N OP 1 21/c 119.3197; 8.699; 9.8963
90; 92.2801; 90
1661.88Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure
Phys. Chem. Chem. Phys., 2017
7228621 CIFC18 H20 Cl N OP c a 216.1002; 7.3335; 36.4538
90; 90; 90
1630.79Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure
Phys. Chem. Chem. Phys., 2017
7228622 CIFC18 H20 Cl N OP -118.4072; 8.61246; 9.9664
93.7782; 90.5052; 95.6436
1568.72Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya
Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure
Phys. Chem. Chem. Phys., 2017
7228634 CIFC43 H80 Mo6 N4 O18P 1 21/n 111.6722; 34.0516; 14.1145
90; 91.962; 90
5606.6El Moll, Hani; Black, Fiona A.; Wood, Christopher J.; Al-Yasari, Ahmed; Marri, Anil Reddy; Sazanovich, Igor V.; Gibson, Elizabeth; Fielden, John
Increasing p-type Dye Sensitised Solar Cell Photovoltages using Polyoxometalates
Phys. Chem. Chem. Phys., 2017
7228639 CIFC12 H18 F12 Mg N2 O12 S4P 18.7021; 9.1183; 9.2356
97.006; 95.727; 100.012
710.77Tsuzuki, Seiji; MANDAI, Toshihiko; Suzuki, Soma; Shinoda, Wataru; Nakamura, Takenobu; Morishita, Tetsuya; Ueno, Kazuhide; Seki, Shiro; Umebayashi, Yasuhiro; Dokko, Kaoru; Watanabe, Masayoshi
Effect of the cation on the stability of cation-glyme complexes and their interactions with the [TFSA]- anion
Phys. Chem. Chem. Phys., 2017
7228640 CIFC46 H38 Cl2 O6P 1 21 110.6304; 10.6493; 16.3294
90; 104.655; 90
1788.45Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry
Chiroptical properties of cryptophane-111
Phys. Chem. Chem. Phys., 2017
7228641 CIFC50 H41 N O6P 21 21 2110.5518; 10.7827; 32.7161
90; 90; 90
3722.3Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry
Chiroptical properties of cryptophane-111
Phys. Chem. Chem. Phys., 2017
7228675 CIFC5 H7 Cd0.5 N2P 32 2 18.659; 8.659; 13.705
90; 90; 120
889.91Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran
Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)
Phys. Chem. Chem. Phys., 2017
7228676 CIFC5 H7 Cd0.5 N2P 32 2 18.6335; 8.6335; 13.7402
90; 90; 120
886.947Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran
Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)
Phys. Chem. Chem. Phys., 2017
7228677 CIFC5 H7 Cd0.5 N2P 32 2 18.7286; 8.7286; 13.6174
90; 90; 120
898.49Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran
Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)
Phys. Chem. Chem. Phys., 2017
7228678 CIFC5 H7 Cd0.5 N2P 32 2 18.6948; 8.6948; 13.6675
90; 90; 120
894.83Liu, Zhanning; Liu, Chenxi; Li, Qiang; Chen, Jun; Xing, Xianran
Spring-like Motion Caused Large Anisotropic Thermal Expansion in Nonporous M(eim)2 (M=Zn, Cd)
Phys. Chem. Chem. Phys., 2017
7228816 CIFLa N2 O TaI m m a5.70714; 8.0548; 5.74023
90; 90; 90
263.878Hojamberdiev, Mirabbos; Bekheet, Maged F.; Hart, Judy N.; Vequizo, Junie Jhon M.; Yamakata, Akira; Yubuta, Kunio; Gurlo, Aleksander; Hasegawa, Masashi; Domen, Kazunari; Teshima, Katsuya
Elucidating the Impact of A-Site Cation Change on Photocatalytic H2 and O2 Evolution Activities of Perovskite-Type LnTaON2 (Ln = La and Pr)
Phys. Chem. Chem. Phys., 2017
7228817 CIFN2 O Pr TaP n m a5.6848; 8.0116; 5.6808
90; 90; 90
258.728Hojamberdiev, Mirabbos; Bekheet, Maged F.; Hart, Judy N.; Vequizo, Junie Jhon M.; Yamakata, Akira; Yubuta, Kunio; Gurlo, Aleksander; Hasegawa, Masashi; Domen, Kazunari; Teshima, Katsuya
Elucidating the Impact of A-Site Cation Change on Photocatalytic H2 and O2 Evolution Activities of Perovskite-Type LnTaON2 (Ln = La and Pr)
Phys. Chem. Chem. Phys., 2017
7228828 CIFC20 H14 Cl2 N2P 1 21/n 114.2044; 6.0526; 20.781
90; 106.451; 90
1713.48Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.
Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine
Phys. Chem. Chem. Phys., 2017
7228829 CIFC52 H64 N4 O2 Si4C 1 2/c 138.446; 5.7728; 26.2153
90; 102.956; 90
5670.1Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.
Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine
Phys. Chem. Chem. Phys., 2017
7228830 CIFC290 H380 N4 O4P 1 21/c 119.6056; 18.2484; 36.537
90; 104.497; 90
12655.7Lei, Hu; Langlois, Adam; Fortin, Daniel; Karsenti, Paul-Ludovic; Aly, Shawkat M.; Harvey, Pierre D.
Rendering cross-conjugated azophenine derivatives emissive to probe the silent photophysical properties of emeraldine
Phys. Chem. Chem. Phys., 2017
7228846 CIFC28 H21 N3 O0.1P 1 21/c 18.3398; 9.4693; 26.459
90; 96.161; 90
2077.45Zhang, Mengmeng; Yang, Wen; Gong, Tingfeng; Zhou, Weiqun; Xue, Renyu
Tunable AIEE fluorescence constructed from a triphenylamine luminogen containing quinoline ‒ application in a reversible and tunable pH sensor
Phys. Chem. Chem. Phys., 2017
7228862 CIFC28 H22 N2 O6 S2P -18.13783; 11.6634; 13.498
93.4739; 96.731; 103.882
1229.92Takeda, Takashi; Suzuki, Yasutaka; Kawamata, Jun; Noro, Shin-ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki
Emergent intramolecular hydrogen bonding effect to electronic structures of organic electron acceptors
Phys. Chem. Chem. Phys., 2017
7228904 CIFC6 H12 Er0.02 N O8 Y0.91 Yb0.07P 1 21 16.657; 8.652; 9.708
90; 102.42; 90
546.1Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta
Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation
Phys. Chem. Chem. Phys., 2017
7228905 CIFC6 H12 Er0.2 N O8 Yb0.8P 1 21 16.61; 8.599; 9.656
90; 102.01; 90
536.8Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta
Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation
Phys. Chem. Chem. Phys., 2017
7228906 CIFC6 H12 Eu0.08 N O8 Y0.92P 1 21 16.663; 8.658; 9.716
90; 102.45; 90
547.3Ptak, Maciej; Pasińska, Katarzyna; Głuchowski, Paweł; Lukowiak, Anna; Ciupa, Aneta
Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cation
Phys. Chem. Chem. Phys., 2017
7229077 CIFC54 H73 Cr6 Cs2 N6 O69.5 Si W12P -113.506; 20.537; 20.565
76.764; 73.713; 73.912
5190Uchida, Sayaka; Hosono, Reina; Eguchi, Ryo; Kawahara, Ryosuke; Osuga, Ryota; Kondo, Junko Nomura; Hibino, Mitsuhiro; Mizuno, Noritaka
Proton Conduction in Alkali Metal Ion-Exchanged Porous Ionic Crystals
Phys. Chem. Chem. Phys., 2017
7229078 CIFC54 H66 Cr6 N6 Na4 O68.5 Si W12P -113.535; 20.577; 20.603
76.6; 73.782; 73.784
5217Uchida, Sayaka; Hosono, Reina; Eguchi, Ryo; Kawahara, Ryosuke; Osuga, Ryota; Kondo, Junko Nomura; Hibino, Mitsuhiro; Mizuno, Noritaka
Proton Conduction in Alkali Metal Ion-Exchanged Porous Ionic Crystals
Phys. Chem. Chem. Phys., 2017
7229205 CIFC2 H7 N O3P 1 21/c 17.3033; 8.6135; 6.8992
90; 99.565; 90
427.97Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.
Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions
Phys. Chem. Chem. Phys., 2017
7229206 CIFC4 H11 N O3P 1 21/n 17.6326; 9.1273; 9.7984
90; 104.806; 90
659.94Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.
Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions
Phys. Chem. Chem. Phys., 2017
7229207 CIFC4 H11 N O2P 326.9335; 6.9335; 10.7367
90; 90; 120
447Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.
Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions
Phys. Chem. Chem. Phys., 2017
7229208 CIFC7 H17 N O3P 1 21 17.7116; 7.1277; 8.4076
90; 102.612; 90
450.98Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.
Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions
Phys. Chem. Chem. Phys., 2017
7229209 CIFC6 H15 N O2P -4 21 c10.9186; 10.9186; 13.3235
90; 90; 90
1588.37Pereira, Jorge F. B.; Barber, Patrick S.; Kelley, Steven Paul; Berton, Paula; Rogers, Robin D.
Double Salt Ionic Liquids Based on 1-Ethyl-3-Methylimidazolium Acetate and Hydroxyl-Functionalized Ammonium Acetates: Strong Effects of Weak Interactions
Phys. Chem. Chem. Phys., 2017
7229210 CIFC24 H48 Cl8 O12 Si8P -110.0885; 10.2199; 12.6232
81.761; 74.572; 79.163
1226.23Kowalewska, Anna; Nowacka, Maria; Włodarska, Magdalena; Zgardzinska, B.; Zaleski, Radosław; Oszajca, Marcin; Krajenta, Justyna; Kazmierski, Slawomir
Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxane.
Phys. Chem. Chem. Phys., 2017
7229211 CIFC24 H48 Cl8 O12 Si8P -110.3481; 10.4361; 12.1092
87.083; 77.106; 81.234
1259.66Kowalewska, Anna; Nowacka, Maria; Włodarska, Magdalena; Zgardzinska, B.; Zaleski, Radosław; Oszajca, Marcin; Krajenta, Justyna; Kazmierski, Slawomir
Solid-state dynamics and single-crystal to single-crystal structural transformations in octakis(3-chloropropyl)octasilsesquioxane and octavinyloctasilsesquioxane.
Phys. Chem. Chem. Phys., 2017
7229227 CIFC24 H31 F17 N3 PP -110.1936; 12.6081; 25.0746
102.184; 97.398; 94.832
3103.1Zhang, Peng; Rauber, Daniel; Huch, Volker; Kraus, Tobias; Hempelmann, Rolf
Lamellar Structures in Fluorinated Phosphonium Ionic Liquids: the Roles of Fluorination and Chain Length
Phys. Chem. Chem. Phys., 2017
7229255 CIFC34 H57 Cl2 I Ni P2P 1 21/c 112.0708; 18.5658; 16.5122
90; 101.264; 90
3629.2Hatakeyama, Makoto; Sakamoto, Yuki; Ogata, Koji; Sumida, Yuto; Sumida, Tomoe; Hosoya, Takamitsu; Nakamura, Shinichiro
A study on an unusual SN2 mechanism in the methylation of benzyne through nickel-complexation
Phys. Chem. Chem. Phys., 2017
7229282 CIFC12 H8 O4P 1 21/n 13.796; 18.3816; 13.3342
90; 90.367; 90
930.4Chen, Yi-Ting; Wu, Pei-Jhen; Peng, Chia-Yu; Shen, Jiun-Yi; Tsai, Cheng-Cheng; Hu, Wei-Ping; Chou, Pi-Tai
A Study of Competitive Multiple Hydrogen Bonding Effect and Its Associated Excited-State Proton Transfer Tautomerism
Phys. Chem. Chem. Phys., 2017
7229395 CIFC23 H26 Al N3 O10P -112.1864; 13.4221; 16.0962
88.6544; 80.3988; 66.631
2380.33Khan, Tuhin; Datta, Anindya
Enhanced fluorescence with nanosecond dynamics in solid state of metal Ion complexes of alkoxy salophens
Phys. Chem. Chem. Phys., 2017
7229396 CIFC24 H24 N2 O4P c a 2121.157; 4.9633; 19.59
90; 90; 90
2057.1Khan, Tuhin; Datta, Anindya
Enhanced fluorescence with nanosecond dynamics in solid state of metal Ion complexes of alkoxy salophens
Phys. Chem. Chem. Phys., 2017
7229397 CIFC26 H34 Al N3 O11P -110.8324; 12.4673; 12.7788
107.399; 107.229; 110.276
1382.1Khan, Tuhin; Datta, Anindya
Enhanced fluorescence with nanosecond dynamics in solid state of metal Ion complexes of alkoxy salophens
Phys. Chem. Chem. Phys., 2017
7229416 CIFCa2 Fe2 O5P n m a5.42489; 14.78357; 5.59289
90; 90; 90
448.546Kagomiya, Isao; Hirota, Yuki; Kakimoto, Ken-ichi; Fujii, Kotaro; Shiraiwa, Masahiro; Yashima, Masatomo; Fuwa, Akio; Nakamura, Shin
Weak ferromagnetic ordering in brownmillerite Ca2Fe2O5 and its effect on electric field gradients
Phys. Chem. Chem. Phys., 2017
7229492 CIFC16 H36 F12 N2 Ni O14 S10P -18.102; 10.826; 12.605
108.151; 91.018; 101.503
1025.7Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki
Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−‒based Ionic Liquid of [C2mim][TFSA]
Physical Chemistry Chemical Physics, 2017
7229493 CIFC16 H18 F12 N8 Ni O8 S4P 1 21/n 18.866; 15.203; 12.895
90; 105.443; 90
1675.4Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki
Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−‒based Ionic Liquid of [C2mim][TFSA]
Physical Chemistry Chemical Physics, 2017
7229494 CIFC16 H36 Co F12 N2 O14 S10P -18.351; 11.615; 12.237
111.339; 98.4886; 100.274
1058.2Kawazu, Yutaro; Hoke, Hiroshi; Yamada, Yasunori; Umecky, Tatsuya; Ozutsumi , Kazuhiko; Takamuku, Toshiyuki
Complex Formation of Nickel(II) with Dimethyl Sulfoxide, Methanol, and Acetonitrile in TFSA−‒based Ionic Liquid of [C2mim][TFSA]
Physical Chemistry Chemical Physics, 2017
7229535 CIFC10 H8 N2C 1 2/c 113.842; 9.396; 7.518
90; 119.209; 90
853.5Wang, Wenmin; Sun, Xiaoyang; Qu, Jian; Xie, Xiaoyu; Qi, Zheng-Hang; Hong, Daocheng; Jing, Su; Zheng, Dong; Tian, Yuxi; Ma, Haibo; Yu, Shouyun; Ma, Jing
Aggregation-Induced Visible Light Absorption Makes Reactant 1,2-Diisocyanoarenes Acting as Photosensitizer in Double Radical Isocyanide Insertions
Physical Chemistry Chemical Physics, 2017
7232549 CIFC8 H18 Cr N2 Na O12P 1 21/n 18.0317; 8.7854; 11.9391
90; 90.923; 90
842.33Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof
The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry
Physical Chemistry Chemical Physics, 2019
7232550 CIFC8 H18 Cr N2 Na O12P 1 21/n 17.9504; 8.7582; 11.853
90; 90.989; 90
825.22Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof
The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry
Physical Chemistry Chemical Physics, 2019
7232551 CIFC8 H18 Al K N2 O12P 1 21/n 18.1644; 9.0972; 12.2715
90; 90.289; 90
911.43Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof
The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry
Physical Chemistry Chemical Physics, 2019
7232552 CIFC8 H18 Cr K N2 O12P 1 21/n 18.2054; 9.1089; 12.3423
90; 90.377; 90
922.5Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof
The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry
Physical Chemistry Chemical Physics, 2019
7232553 CIFC8 H18 Cr K N2 O12P 1 21/n 18.1907; 9.0549; 12.2909
90; 90.41; 90
911.54Ptak, Maciej; Dziuk, Błażej; Stefańska, Dagmara; Hermanowicz, Krzysztof
The structural, phonon and optical properties of [CH3NH3]M0.5CrxAl0.5−x(HCOO)3 (M = Na, K; x = 0, 0.025, 0.5) metal‒organic framework perovskites for luminescence thermometry
Physical Chemistry Chemical Physics, 2019

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