PCCP. Physical Chemistry Chemical Physics - An International Journal
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
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Front cover| 2019
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Inside front cover| 2019
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Contents list| 2019
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A consolidated account of electrochemical determination of band structure parameters in II–VI semiconductor quantum dots: a tutorial reviewIngole, Pravin Popinand et al. | 2019
- 4717
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Monitoring solvent dynamics and ion associations in the formation of cubic octamer polyanion in tetramethylammonium silicate solutionsChen, Ying / Washton, Nancy M. / Young, Robert P. et al. | 2019
- 4717
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Monitoring solvent dynamics and ion associations in the formation of cubic octamer polyanion in tetramethylammonium silicate solutionsElectronic supplementary information (ESI) available: Experimental methods; 1H, 2H and 17O NMR relaxation time constants measured as a function of reaction time; states of water in TMA silicate solutions during Q38 growth; 29Si NMR spectra and self-diffusion coefficients of TMA as a function of reaction time for TMA silicate solutions with lower concentrations; and Arrhenius plot to obtain activation energy of Q38 formation. See DOI: 10.1039/c8cp07521bChen, Ying / Washton, Nancy M. / Young, Robert P. et al. | 2019
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Assessing relative humidity dependent photoacoustics to retrieve mass accommodation coefficients of single optically trapped aerosol particlesDiveky, Matus E. / Roy, Sandra / Cremer, Johannes W. et al. | 2019
- 4732
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Unraveling the highest oxidation states of actinides in solid-state compounds with a particular focus on plutoniumElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05990jAo, Bingyun / Lu, Haiyan / Yang, Zhenfei et al. | 2019
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Unraveling the highest oxidation states of actinides in solid-state compounds with a particular focus on plutoniumAo, Bingyun / Lu, Haiyan / Yang, Zhenfei et al. | 2019
- 4738
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Tuning oxygen electrocatalysis via strain on LaNiO3(001)This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan)Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp02405gYuk, Simuck F. / Cooper, Valentino R. et al. | 2019
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Tuning oxygen electrocatalysis via strain on LaNiO3(001)Yuk, Simuck F. / Cooper, Valentino R. et al. | 2019
- 4746
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Mutual energy transfer luminescent properties in novel CsGd(MoO4)2:Yb3+, Er3+/Ho3+ phosphors for solid-state lighting and solar cellsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06538aLi, Kai / Van Deun, Rik et al. | 2019
- 4746
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Mutual energy transfer luminescent properties in novel CsGd(MoO4)2:Yb3+,Er3+/Ho3+ phosphors for solid-state lighting and solar cellsLi, Kai / Van Deun, Rik et al. | 2019
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A conformation-specific IR spectroscopic signature for weak C&z.dbd;O⋯C&z.dbd;O n→π* interaction in capped 4R-hydroxyprolineSingh, Santosh K. / More, Shahaji / Kumar, Satish et al. | 2019
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A conformation-specific IR spectroscopic signature for weak CO⋯CO n→π* interaction in capped 4R-hydroxyprolineElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07660jSingh, Santosh K. / More, Shahaji / Kumar, Satish et al. | 2019
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Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenesLee, Joonho / Head-Gordon, Martin et al. | 2019
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Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenesElectronic supplementary information (ESI) available: Equations for the correlated one-particle density matrix of MP2, the derivation for the non-collinearity test of MP1 wavefunctions and the orbital Hessian of cGHF wavefunctions. See DOI: 10.1039/c8cp07613hLee, Joonho / Head-Gordon, Martin et al. | 2019
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Oxygen surface exchange and diffusion in Pr1.75Sr0.25Ni0.75Co0.25O4±δTropin, Evgeniy / Ananyev, Maxim / Porotnikova, Natalia et al. | 2019
- 4791
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Probing interactions within liquid media via a model H-bond donor–acceptor mixtureKadyan, Anu / Gandhi, Yashika / Pandey, Siddharth et al. | 2019
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Probing interactions within liquid media via a model H-bond donor–acceptor mixtureElectronic supplementary information (ESI) available: Table S1 listing recovered parameters from the Redlich–Kister-type polynomial expansion fits of different experimental solvatochromic parameters (SP) for the (HMPA + TFE) system; Table S2 listing recovered empirical solvent polarity ENT and Kamlet–Taft parameters – dipolarity/polarizability (π*), HBD acidity (α), and HBA basicity (β) for (HMPA + TFE) mixtures at 25 °C. See DOI: 10.1039/c8cp07733aKadyan, Anu / Gandhi, Yashika / Pandey, Siddharth et al. | 2019
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Intrinsic strain-induced segregation in multiply twinned Cu–Pt icosahedraDeng, Lei / Liu, Xunlin / Zhang, Xingming et al. | 2019
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Ionization and fragmentation of uracil upon microhydrationElectronic supplementary information (ESI) available: Equilibrium structural parameters of uracil obtained at the B3LYP/6-311++G(d, p) level compared to previous theoretical and experimental results are reported in Table S1. To show the consistency of B3LYP, a comparison of three methods that gave adiabatic and vertical ionization energies in agreement with experimental results is presented in Fig. S1. In addition, data of the computed ionization energies are all gathered in Tables S2 and S3. See DOI: 10.1039/c8cp07452fSemmeq, Abderrahmane / Ouaskit, Said / Monari, Antonio et al. | 2019
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Ionization and fragmentation of uracil upon microhydrationSemmeq, Abderrahmane / Ouaskit, Said / Monari, Antonio et al. | 2019
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Cytochrome c oxidase structures suggest a four-state stochastic pump mechanismPalese, Luigi Leonardo et al. | 2019
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Photoluminescence properties of self-assembled chitosan-based composites containing semiconductor nanocrystalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07051bSlyusarenko, Nina / Gerasimova, Marina / Plotnikov, Alexei et al. | 2019
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Photoluminescence properties of self-assembled chitosan-based composites containing semiconductor nanocrystalsSlyusarenko, Nina / Gerasimova, Marina / Plotnikov, Alexei et al. | 2019
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On the large apparent Stokes shift of phthalimidesReiffers, Anna / Torres Ziegenbein, Christian / Schubert, Luiz et al. | 2019
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Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental dataElectronic supplementary information (ESI) available: Detailed computational results including total energies, additional figures; optimized Cartesian coordinates; complete ref. 74, 75, 78, 80, 84 and 89; and additional references to the basis sets are provided. See DOI: 10.1039/c9cp00105kRadoń, Mariusz et al. | 2019
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Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental dataRadoń, Mariusz et al. | 2019
- 4871
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The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1, 1-difluoroethyleneElectronic supplementary information (ESI) available: Conical intersections optimized geometries. See DOI: 10.1039/c8cp07766eGómez, Sandra / Ibele, Lea M. / González, Leticia et al. | 2019
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The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethyleneGómez, Sandra / Ibele, Lea M. / González, Leticia et al. | 2019
- 4879
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Surface engineering of phosphorene nanoribbons by transition metal heteroatoms for spintronicsDong, Mi-Mi / Wang, Zi-Qun / Zhang, Guang-Ping et al. | 2019
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Surface engineering of phosphorene nanoribbons by transition metal heteroatoms for spintronicsElectronic supplementary information (ESI) available: Fig. S1–S4, Tables S1 and S2 (PDF). See DOI: 10.1039/c9cp00072kDong, Mi-Mi / Wang, Zi-Qun / Zhang, Guang-Ping et al. | 2019
- 4888
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A genomic characterisation of monometallic nanoparticlesRossi, Kevin / Asara, Gian Giacomo / Baletto, Francesca et al. | 2019
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Modifying the sensibility of nonmetal-doped phosphorene by local or global propertiesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07851cYang, Na / Li, Li / Li, Jing et al. | 2019
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Modifying the sensibility of nonmetal-doped phosphorene by local or global propertiesYang, Na / Li, Li / Li, Jing et al. | 2019
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Critical role of tyrosine-20 in formation of gold nanoclusters within lysozyme: a molecular dynamics studyRussell, Ben A. / Kubiak-Ossowska, Karina / Chen, Yu et al. | 2019
- 4912
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Change of the kinetics of inclusion in cucurbit[7]uril upon hydrogenation and methylation of palmatineMiskolczy, Zsombor / Megyesi, Mónika / Toke, Orsolya et al. | 2019
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Change of the kinetics of inclusion in cucurbit[7]uril upon hydrogenation and methylation of palmatineElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07231kMiskolczy, Zsombor / Megyesi, Mónika / Toke, Orsolya et al. | 2019
- 4920
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Water adsorption, dissociation and oxidation on SrTiO3 and ferroelectric surfaces revealed by ambient pressure X-ray photoelectron spectroscopyDomingo, Neu / Pach, Elzbieta / Cordero-Edwards, Kumara et al. | 2019
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Water adsorption, dissociation and oxidation on SrTiO3 and ferroelectric surfaces revealed by ambient pressure X-ray photoelectron spectroscopyElectronic supplementary information (ESI) available: Section A: Fig. S1: piezoresponse force microscopy characterization of ferroelectric thin films showing the as grown down homogeneous polarization state. Fig. S2: XPS spectra of C1s and O1s regions for SrTiO3 single crystals during the cleaning process by annealing in O2 pressure at high temperatures. Section B: detailed description of the fitting methodology for the O1s region and the attenuation model. Fig. S3: decomposition of the XPS spectrum of the O1s region for STO at all pressures (shown in Fig. 1a, with the results plotted in Fig. 3a) and T (results plotted in Fig. 3b). Table S1: fitting parameters used for the decomposition of the O1s region in Fig. 6. Table S2: parameters used in the multilayer electron attenuation model. Fig. S4: comparison of the calculations of hydroxyls coverage using different values for N and λ parameters. Section C: Fig. S5: O1s spectra measured at 700 eV and 1000 eV on the same spot under residual water vapour gas conditions (pressure < 10−3 mbar). Fig. S6: evolution of the calculated thickness of the adsorbate layer as a function of the water pressure. Fig. S7: survey spectra of the three different ferroelectric perovskite thin films shown in the manuscript measured at 700 eV. See DOI: 10.1039/c8cp07632dDomingo, Neus / Pach, Elzbieta / Cordero-Edwards, Kumara et al. | 2019
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Ice crystallization observed in highly supercooled confined waterStefanutti, E. / Bove, L. E. / Lelong, G. et al. | 2019
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Ice crystallization observed in highly supercooled confined waterElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07585aStefanutti, E. / BovePresent address: Dipartimento di Fisica, Sapienza Università di Roma, P-le A. Moro 2, 00185 Roma, Italy., L. E. / Lelong, G. et al. | 2019
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Variations of the elastic modulus perpendicular to the surface of rubrene bilayer filmsJhou, Yen-Wei / Yang, Chun-Kai / Sie, Siang-Yu et al. | 2019
- 4947
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First-principles study of VPO4O as a cathode material for rechargeable Mg batteriesWu, Jiandong / Gao, Guohua / Wu, Guangming et al. | 2019
- 4953
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Symmetric dissociation of the water molecule with truncation energy error. A benchmark studyAlmora-Díaz, César X. / Ramírez-Solís, Alejandro / Bunge, Carlos F. et al. | 2019
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Symmetric dissociation of the water molecule with truncation energy error. A benchmark studyElectronic supplementary information (ESI) available: The 64 formulae predicting the configurational BK coefficients for configuration selection and details of a SCI-TEE calculation. See DOI: 10.1039/c8cp06180gAlmora-Díaz, César X. / Ramírez-Solís, Alejandro / Bunge, Carlos F. et al. | 2019
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Electronic structure and reactivity of Fe(iv)oxo species in metal–organic frameworksSaiz, Fernan / Bernasconi, Leonardo et al. | 2019
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Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute–solvent couplings of glycine in waterGupta, Prashant Kumar / Esser, Alexander / Forbert, Harald et al. | 2019
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Toward theoretical terahertz spectroscopy of glassy aqueous solutions: partially frozen solute–solvent couplings of glycine in waterElectronic supplementary information (ESI) available: atomic displacement patterns and energy decomposition percentages for THz modes. See DOI: 10.1039/c8cp07489eGuptaThese two authors contributed equally to this work., Prashant Kumar / Esser, Alexander / Forbert, Harald et al. | 2019
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Understanding the fluidity of condensed phase systems in terms of voids—novel algorithm, implementation and applicationGehrke, Sascha / Macchieraldo, Roberto / Kirchner, Barbara et al. | 2019
- 4998
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Dissociative photoionization of CF3Cl via the C2E and D2E states: competition of the C–F and C–Cl bond cleavagesWu, Xiangkun / Yu, Tongpo / Chen, Yan et al. | 2019
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Symmetry-breaking effects on time-dependent dynamics: correct differential cross sections and other properties in H+ + C2H4 at ELab = 30 eVMcLaurin, Patrick M. / Merritt, Ryan / Dominguez, Juan C. et al. | 2019
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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster methodElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp03577fLang, Jakub / Brabec, Jiří / Saitow, Masaaki et al. | 2019
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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster methodLang, Jakub / Brabec, Jiří / Saitow, Masaaki et al. | 2019
- 5039
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Decomposition of the electronic activity in competing [5, 6] and [6, 6] cycloaddition reactions between C60 and cyclopentadieneElectronic supplementary information (ESI) available: Cartesian coordinates for relevant structures. See DOI: 10.1039/c8cp07626jVillegas-Escobar, Nery / Poater, Albert / Solà, Miquel et al. | 2019
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Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadieneVillegas-Escobar, Nery / Poater, Albert / Solà, Miquel et al. | 2019
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Molecular insight into chymotrypsin inhibitor 2 resisting proteolytic degradationWei, Wanqing / Chen, Yani / Xie, Daiqian et al. | 2019
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Molecular insight into chymotrypsin inhibitor 2 resisting proteolytic degradationElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07784cWei, Wanqing / Chen, Yani / Xie, Daiqian et al. | 2019
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The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07603kSalerno, Francesco / Rice, Beth / Schmidt, Julia A. et al. | 2019
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The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystalsSalerno, Francesco / Rice, Beth / Schmidt, Julia A. et al. | 2019
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Enhanced microwave absorption properties of PMMA modified MnFe2O4–polyaniline nanocompositesLakshmi, R. V. / Bera, Parthasarathi / Chakradhar, R. P. S. et al. | 2019
- 5078
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Geometry and energetics of CO adsorption on hydroxylated UiO-66Driscoll, Darren M. / Troya, Diego / Usov, Pavel M. et al. | 2019
- 5086
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Analysis of the interfacial characteristics of BiVO4/metal oxide heterostructures and its implication on their junction propertiesHermans, Yannick / Murcia-López, Sebastián / Klein, Andrea et al. | 2019
- 5086
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Analysis of the interfacial characteristics of BiVO4/metal oxide heterostructures and its implication on their junction propertiesElectronic supplementary information (ESI) available: Bi4f7/2 and V2p3/2 core level shifts versus thickness, thickness calculation details and contact layer deposition parameters. See DOI: 10.1039/c8cp07483fHermans, Yannick / Murcia-López, Sebastián / Klein, Andreas et al. | 2019
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Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytesKondou, Shinji / Thomas, Morgan L. / Mandai, Toshihiko et al. | 2019
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Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytesElectronic supplementary information (ESI) available: Li+ transference number. Details of single crystals at Li[FSA] : MP = 1 : 0.5, Li[FSA] : MP = 1 : 2, and Li[TFSA] : MA = 1 : 0.5. Raman spectra for MP- and MA-based electrolytes (1600–1800 cm−1), for solid Li[FSA] and MP-based electrolytes at [MP]/[Li] = 0.5 (780–900 cm−1), for FSA anions (720–760 cm−1), and for ML-based electrolytes (700–850 cm−1). CCDC 1886677 and 1892798. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9cp00425dKondou, Shinji / Thomas, Morgan L. / Mandai, Toshihiko et al. | 2019
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P-NIPAM in water–acetone mixtures: experiments and simulationsPérez-Ramírez, H. A. / Haro-Pérez, C. / Vázquez-Contreras, E. et al. | 2019
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P-NIPAM in water–acetone mixtures: experiments and simulationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07549bPérez-Ramírez, H. A. / Haro-Pérez, C. / Vázquez-Contreras, E. et al. | 2019
- 5117
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Tailoring widely used ammonia synthesis catalysts for H and N poisoning resistanceElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05800hGhuman, Kulbir Kaur / Tozaki, Kota / Sadakiyo, Masaaki et al. | 2019
- 5117
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Tailoring widely used ammonia synthesis catalysts for H and N poisoning resistanceGhuman, Kulbir Kaur / Tozaki, Kota / Sadakiyo, Masaaki et al. | 2019
- 5123
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Coarse-grained modeling of the nucleation of polycyclic aromatic hydrocarbons into soot precursorsHernández-Rojas, J. / Calvo, F. et al. | 2019
- 5133
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Synergetic promotion by oxygen doping and Ca decoration on graphene for CO2 selective adsorptionElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00004fLiu, Anqi / Long, Jun / Yuan, Shandong et al. | 2019
- 5133
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Synergetic promotion by oxygen doping and Ca decoration on graphene for CO2 selective adsorptionLiu, Anqi / Long, Jun / Yuan, Shandong et al. | 2019
- 5142
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Lone pair effects on ternary infrared nonlinear optical materialsYin, Ruonan / Hu, Cong / Lei, Bing-Hua et al. | 2019
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Lone pair effects on ternary infrared nonlinear optical materialsElectronic supplementary information (ESI) available: Crystal structures of the K3AsS4 (a), Li3AsS3 (b), Pb9As4S15 (c) and Ag3AsS3 (d) and SHG density of K3AsS4 (a) and (b) and Pb9As4S15 (c) and (d). See DOI: 10.1039/c8cp07894gYinThese authors contributed equally., Ruonan / Hu, Cong / Lei, Bing-Hua et al. | 2019
- 5148
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The atomic-scale structure of LaCrO3–NaTaO3 solid solution photocatalysts with enhanced electron populationSudrajat, Hanggara / Zhou, Yizhong / Sasaki, Takuro et al. | 2019
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The atomic-scale structure of LaCrO3–NaTaO3 solid solution photocatalysts with enhanced electron populationElectronic supplementary information (ESI) available: Illustration of preparation protocol, additional spectra (Raman, DR, and EXAFS), and photographs, SEM image. See DOI: 10.1039/c8cp07688jSudrajat, Hanggara / Zhou, Yizhong / Sasaki, Takuro et al. | 2019
- 5158
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A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloyIchibha, Tom / Prayogo, Genki / Hongo, Kenta et al. | 2019
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A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloyElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp06271dIchibha, Tom / Prayogo, Genki / Hongo, Kenta et al. | 2019
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Discovery of a ferroelastic topological insulator in a two-dimensional tetragonal latticeMa, An-ning / Li, Sheng-shi / Zhang, Shu-feng et al. | 2019
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Discovery of a ferroelastic topological insulator in a two-dimensional tetragonal latticeElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00272cMa, An-ning / Li, Sheng-shi / Zhang, Shu-feng et al. | 2019
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Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenesXu, Yinxiang / Zhang, Yujia / Wang, Steven et al. | 2019
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Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenesElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00137aXu, Yinxiang / Zhang, Yujia / Wang, Steven et al. | 2019
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Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteriesElectronic supplementary information (ESI) available: (I) Metastable isomers of 2D Mo2B2, (II) snapshots and variation of the free energy and RDFs for the tetr- and tri-Mo2B2 in the AIMD simulations from 300 to 2100 K, (III) adsorption structures of Li/Na with various concentrations on tetr- and tri-Mo2B2, and (IV) the detailed reasons why structures located on the hull are thermodynamically stable relative to dissociation into other configurations. See DOI: 10.1039/c9cp00012gBo, Tao / Liu, Peng-Fei / Zhang, Junrong et al. | 2019
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Tetragonal and trigonal Mo2B2 monolayers: two new low-dimensional materials for Li-ion and Na-ion batteriesBo, Tao / Liu, Peng-Fei / Zhang, Junrong et al. | 2019
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Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological propertiesElectronic supplementary information (ESI) available: Chemical structures of all molecules in the datasets for pKi, log D, PCaco-2, and CLint; linear correlation diagrams between the experimental and calculated results for log D and CLint values in the 5-fold external cross validations. See DOI: 10.1039/c8cp07002dChoi, Hwanho / Kang, Hongsuk / Chung, Kee-Choo et al. | 2019
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Development and application of a comprehensive machine learning program for predicting molecular biochemical and pharmacological propertiesChoi, Hwanho / Kang, Hongsuk / Chung, Kee-Choo et al. | 2019
- 5200
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Fluctuation correlations as major determinants of structure- and dynamics-driven allosteric effectsYu, Miao / Chen, Yixin / Wang, Zi-Le et al. | 2019
- 5200
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Fluctuation correlations as major determinants of structure- and dynamics-driven allosteric effectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07859aYu, Miao / Chen, Yixin / Wang, Zi-Le et al. | 2019
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Using nanotubes to study the phonon spectrum of two-dimensional materialsCarrete, Jesú / Ngoc Tuoc, Vu / Madsen, Georg K. H. et al. | 2019
- 5224
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Raising glass transition temperature of polymer nanofilms as a function of negative interface energyYao, Xue / Wang, Yaru / Lang, Xingyou et al. | 2019
- 5232
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Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp05593aMeng, Qinghui / Chi, Yicheng / Zhang, Lidong et al. | 2019
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Towards high-level theoretical studies of large biodiesel molecules: an ONIOM/RRKM/Master-equation approach to the isomerization and dissociation kinetics of methyl decanoate radicalsMeng, Qinghui / Chi, Yicheng / Zhang, Lidong et al. | 2019
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Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltagesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07049kYang, Xifeng / Tan, Fangxin / Dong, Yaojun et al. | 2019
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Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltagesYang, Xifeng / Tan, Fangxin / Dong, Yaojun et al. | 2019
- 5253
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Effect of intermediate phases on the optical properties of PbI2-rich CH3NH3PbI3 organic–inorganic hybrid perovskiteSanches, Alonso W. P. / da Silva, Marco A. T. / Cordeiro, Neusmar J. A. et al. | 2019
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Stability and magnetism of FeN high-pressure phasesElectronic supplementary information (ESI) available: Complete E(V) curves for all considered phases, the charge density of FM B81 FeN phase evolution under pressure, density of states for non-magnetic B81 FeN phase, phonon dispersion curve for NM B3 FeN phase, calculated crystal orbital Hamilton population (−COHP) for FM, AFM[0001]1 and AFM[0001]2 B81 FeN phases, details of magnetic exchanges and critical temperature calculations for FM B81 FeN phase and magnetic anisotropy calculations. It also include calculations of magnetic exchanges and Curie temperatures at different pressures and for different on-site Hubbard U values. See DOI: 10.1039/c8cp07165aKartsev, Alexey / Feya, Oleg D. / Bondarenko, Nina et al. | 2019
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Stability and magnetism of FeN high-pressure phasesKartsev, Alexey / Feya, Oleg D. / Bondarenko, Nina et al. | 2019
- 5274
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Reaction pathways for HCN on transition metal surfacesElectronic supplementary information (ESI) available: Addition RAIR spectra for HCN isotopologues on Pd(111); TPRS results for HCN on Pd(111). See DOI: 10.1039/c8cp07548dAbdel-Rahman, Mohammed / Feng, Xu / Muir, Mark et al. | 2019
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Reaction pathways for HCN on transition metal surfacesAbdel-Rahman, Mohammed / Feng, Xu / Muir, Mark et al. | 2019
- 5285
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The maximum occupancy condition for the localized property-optimized orbitalsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07276kNikolaienko, Tymofii Yu. et al. | 2019
- 5285
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The maximum occupancy condition for the localized property-optimized orbitalsNikolaienko, Tymofii Yu. et al. | 2019
- 5295
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First-principles study of intrinsic point defects in MgSiAs2Tuo, P. / Pan, B. C. et al. | 2019
- 5305
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Out-of-plane magnetic anisotropy energy in the Ni3Bz3 moleculeElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp04251aAlonso-Lanza, Tomás / González, Jhon W. / Aguilera-Granja, Faustino et al. | 2019
- 5305
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Out-of-plane magnetic anisotropy energy in the Ni3Bz3 moleculeAlonso-Lanza, Tomá / González, Jhon W. / Aguilera-Granja, Faustino et al. | 2019
- 5312
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Correction: Mutual energy transfer luminescent properties in novel CsGd(MoO4)2:Yb3+,Er3+/Ho3+ phosphors for solid-state lighting and solar cellsLi, Kai / Van Deun, Rik et al. | 2019
- 5313
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Inside back cover| 2019
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Back cover| 2019