PHYSICAL CHEMISTRY CHEMICAL PHYSICS -CAMBRIDGE- ROYAL SOCIETY OF CHEMISTRY
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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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Outstanding Reviewers for Physical Chemistry Chemical Physics in 2018| 2019
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Hetero-association models of non-covalent molecular complexationBuchelnikov, Anatoly S. / Evstigneev, Vladislav P. / Evstigneev, Maxim P. et al. | 2019
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Hetero-association models of non-covalent molecular complexationElectronic supplementary information (ESI) available: Collection of equations required for the description of the experimental observable in major practical cases of non-cooperative hetero-associations. It also contains an example of the MATLAB code used in ref. 69 to fit spectrophotometric titration curves for the cases of '1:n' and '1:m:n' models of hetero-association. See DOI: 10.1039/c8cp03183eBuchelnikov, Anatoly S. / Evstigneev, Vladislav P. / Evstigneev, Maxim P. et al. | 2019
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Phase stability of intercalated V2O5 battery cathodes elucidated through the Goldschmidt tolerance factorMcColl, Kit / Corà, Furio et al. | 2019
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Phase stability of intercalated V2O5 battery cathodes elucidated through the Goldschmidt tolerance factorElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00170kMcColl, Kit / Corà, Furio et al. | 2019
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Influence of side chain isomerism on the rigidity of poly(3-alkylthiophenes) in solutions revealed by neutron scatteringThis 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, and 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).Hong, William D. / Lam, Christopher N. / Wang, Yangyang et al. | 2019
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Influence of side chain isomerism on the rigidity of poly(3-alkylthiophenes) in solutions revealed by neutron scatteringHong, William D. / Lam, Christopher N. / Wang, Yangyang et al. | 2019
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Strain-tunable magnetic and electronic properties of monolayer CrI3Electronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07067aWu, Zewen / Yu, Jin / Yuan, Shengjun et al. | 2019
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Strain-tunable magnetic and electronic properties of monolayer CrI3Wu, Zewen / Yu, Jin / Yuan, Shengjun et al. | 2019
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Hydrogen storage mechanism and diffusion in metal–organic frameworksKoizumi, Kenichi / Nobusada, Katsuyuki / Boero, Mauro et al. | 2019
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The electric field modulation of electronic properties in a type-II phosphorene/PbI2 van der Waals heterojunctionElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00733dWei, Yuting / Wang, Fei / Zhang, Wenli et al. | 2019
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The electric field modulation of electronic properties in a type-II phosphorene/PbI2 van der Waals heterojunctionWei, Yuting / Wang, Fei / Zhang, Wenli et al. | 2019
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Electrokinetic ion transport in an asymmetric double-gated nanochannel with a pH-tunable zwitterionic surfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00266aHsu, Jyh-Ping / Chen, Yu-Min / Lin, Chih-Yuan et al. | 2019
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Electrokinetic ion transport in an asymmetric double-gated nanochannel with a pH-tunable zwitterionic surfaceHsu, Jyh-Ping / Chen, Yu-Min / Lin, Chih-Yuan et al. | 2019
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Customizing topographical templates for aperiodic nanostructures of block copolymers via inverse designZhang, Runrong / Zhang, Liangshun / Lin, Jiaping et al. | 2019
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Customizing topographical templates for aperiodic nanostructures of block copolymers via inverse designElectronic supplementary information (ESI) available: Model and additional simulation results. See DOI: 10.1039/c9cp00712aZhang, Runrong / Zhang, Liangshun / Lin, Jiaping et al. | 2019
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Study of electronic structure in the L-edge spectroscopy of actinide materials: UO2 as an exampleRamanantoanina, Harry / Kuri, Goutam / Martin, Matthia et al. | 2019
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Study of electronic structure in the L-edge spectroscopy of actinide materials: UO2 as an exampleElectronic supplementary information (ESI) available: Multiplet theory for configuration 2p55f26d1; computational details; supplementary figures presenting the graphical representations of the DFT results of cubic and distorted-cubic (UO8)12− molecular clusters; ground and low-lying excited states of the 5f2 electron configuration of U4+ in cubic and distorted-cubic (UO8)12− clusters; calculated multiplet energies and absorption coefficients of the 2p–6d transitions obtained for the cubic and distorted-cubic (UO8)12− clusters; supplementary tables listing the DFT energy, occupancy, percentage characters of the molecular orbitals with dominant uranium 2p, 5f and 6d characters in cubic and distorted-cubic (UO8)12− clusters; calculated parameters of the effective model Hamiltonian corresponding to the 2p55f26d1 configuration of the U4+ ion. See DOI: 10.1039/c9cp01021aRamanantoanina, Harry / Kuri, Goutam / Martin, Matthias et al. | 2019
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Deconstructing the behavior of donor–acceptor copolymers in solution & the melt: the case of PTB7Ryno, Sean M. / Risko, Chad et al. | 2019
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Deconstructing the behavior of donor–acceptor copolymers in solution & the melt: the case of PTB7Electronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00777fRyno, Sean M. / Risko, Chad et al. | 2019
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Quantum cutting using organic moleculesLaCount, Michael D. / Lusk, Mark T. et al. | 2019
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Spin and valley dependent electronic transport in molybdenum disulfide considering up to the second order k-dependent terms: a more exact solutionKhani, H. / Esmaeilzadeh, M. / Kanjouri, F. et al. | 2019
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Phenylacetylene as a gas phase sliding balance for solvating alcoholsElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00435aKarirCurrent address: Inorganic and Physical Chemistry (IPC), Indian Institute of Science, CV Raman Road, Bengaluru 560012, Karnataka, India., Ginny / Lüttschwager, Nils O. B. / Suhm, Martin A. et al. | 2019
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Phenylacetylene as a gas phase sliding balance for solvating alcoholsKarir, Ginny / Lüttschwager, Nils O. B. / Suhm, Martin A. et al. | 2019
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First-principles calculations of iodine-related point defects in CsPbI3Evarestov, Robert A. / Senocrate, Alessandro / Kotomin, Eugene A. et al. | 2019
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CnTAB/polystyrene sulfonate mixtures at air–water interfaces: effects of alkyl chain length on surface activity and charging stateElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp01107bSchulze-Zachau, Felix / Braunschweig, Björn et al. | 2019
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CnTAB/polystyrene sulfonate mixtures at air–water interfaces: effects of alkyl chain length on surface activity and charging stateSchulze-Zachau, Felix / Braunschweig, Björn et al. | 2019
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Difference between approximate and rigorously measured transference numbers in fluorinated electrolytesShah, Deep B. / Nguyen, Hien Q. / Grundy, Lorena S. et al. | 2019
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Difference between approximate and rigorously measured transference numbers in fluorinated electrolytesElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00216bShah, Deep B. / Nguyen, Hien Q. / Grundy, Lorena S. et al. | 2019
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Bidentate chelating ligands as effective passivating materials for perovskite light-emitting diodesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07000hHsiao, Ming-Chuan / Chien, Ping-Cheng / Jhuang, Lu-Syuan et al. | 2019
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Bidentate chelating ligands as effective passivating materials for perovskite light-emitting diodesHsiao, Ming-Chuan / Chien, Ping-Cheng / Jhuang, Lu-Syuan et al. | 2019
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Optical revelation of defects in epitaxial barium titanate filmsTyunina, M. / Chvostova, D. / Dejneka, A. et al. | 2019
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Optical revelation of defects in epitaxial barium titanate filmsElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00923jTyunina, M. / Chvostova, D. / Dejneka, A. et al. | 2019
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Molecular QCA embedding in microporous materialsPintus, Alberto M. / Gabrieli, Andrea / Pazzona, Federico G. et al. | 2019
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Weak-field coherent control of photodissociation in polyatomic moleculesElectronic supplementary information (ESI) available: Trends of different observables with the time delay between two excitation laser pulses for the product vibrational states ν′ = 1 and 2 of the CH3 fragment: final populations in the I* and I dissociation channels, branching ratios between the final populations in the I* and I dissociation channels and anisotropy parameters. See DOI: 10.1039/c9cp01214aSerrano-Jiménez, A. / Bañares, L. / García-Vela, A. et al. | 2019
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Weak-field coherent control of photodissociation in polyatomic moleculesSerrano-Jiménez, A. / Bañares, L. / García-Vela, A. et al. | 2019
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UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approachDuvail, Magali / Dumas, Thoma / Paquet, Amaury et al. | 2019
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UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approachElectronic supplementary information (ESI) available: Fig. S1–S4 and Tables S1–S3. See DOI: 10.1039/c8cp07230bDuvail, Magali / Dumas, Thomas / Paquet, Amaury et al. | 2019
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Structure dependent optoelectronic properties of monolayer antimonene, bismuthene and their binary compoundKecik, D. / Özçelik, V. O. / Durgun, E. et al. | 2019
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Potential-driven surface active structure rearrangement over FeP@NC towards efficient electrocatalytic hydrogen evolutionElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00375dTang, Fumin / Su, Hui / Zhao, Xu et al. | 2019
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Potential-driven surface active structure rearrangement over FeP@NC towards efficient electrocatalytic hydrogen evolutionTang, Fumin / Su, Hui / Zhao, Xu et al. | 2019
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Rethinking the X− + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactionsTasi, Domonkos A. / Fábián, Zita / Czakó, Gábor et al. | 2019
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Rethinking the X− + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactionsElectronic supplementary information (ESI) available: All the structural parameters, harmonic frequencies, absolute energies, and relative energies of the stationary points as well as Cartesian coordinates of the best geometries. See DOI: 10.1039/c8cp07850eTasi, Domonkos A. / Fábián, Zita / Czakó, Gábor et al. | 2019
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Computational modeling of the catalytic mechanism of hydroxymethylbilane synthaseElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00196dBung, Navneet / Roy, Arijit / Priyakumar, U. Deva et al. | 2019
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Computational modeling of the catalytic mechanism of hydroxymethylbilane synthaseBung, Navneet / Roy, Arijit / Priyakumar, U. Deva et al. | 2019
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Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical characterElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07358aLópez-Carballeira, Diego / Zubiria, María / Casanova, David et al. | 2019
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Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical characterLópez-Carballeira, Diego / Zubiria, María / Casanova, David et al. | 2019
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Actinyl cation–cation interactions in the gas phase: an accurate thermochemical studyFeng, Rulin / Glendening, Eric D. / Peterson, Kirk A. et al. | 2019
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Actinyl cation–cation interactions in the gas phase: an accurate thermochemical studyElectronic supplementary information (ESI) available: See supplemental material for Tables S1–S4 containing equilibrium geometries and harmonic frequencies for the monomer unit, equilibrium geometries and harmonic frequencies for the dimers, and the Cartesian coordinates for the calculated minimum energies paths for formation of the T-shaped dimers. See DOI: 10.1039/c9cp00760aFeng, Rulin / Glendening, Eric D. / Peterson, Kirk A. et al. | 2019
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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 thermometryPtak, Maciej / Dziuk, Błażej / Stefańska, Dagmara et al. | 2019
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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 thermometryElectronic supplementary information (ESI) available: Fig. S1–S11: DSC trace, powder XRD patterns, asymmetric units and packing diagrams at RT and 100 K, Kubelka–Munk functions, temperature-dependent emission and positions of the R1, R2 and R′ lines; Tables S1–S7: crystallographic details, HB and geometric parameters, factor group analysis and assignment of vibrational modes. CCDC 1836882, 1836883 and 1847383–1847386. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9cp01043bPtak, Maciej / Dziuk, Błażej / Stefańska, Dagmara et al. | 2019
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Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N, N′-chelate ligands: the origin of changes in absorption spectra upon oxidation and reductionElectronic supplementary information (ESI) available. CCDC 1855723. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c8cp05016cTan, Siew San / Yanagisawa, Susumu / Inagaki, Kouji et al. | 2019
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Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N′-chelate ligands: the origin of changes in absorption spectra upon oxidation and reductionTan, Siew San / Yanagisawa, Susumu / Inagaki, Kouji et al. | 2019
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Effect of proton uptake on the structure of energy levels in the band-gap of Sr-doped LaScO3: diffuse reflectance spectroscopy and coherent potential approximation calculationsVlasov, Maxim I. / Zainullina, Veronika M. / Korotin, Michael A. et al. | 2019
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Bond stretch isomerism in Be32− driven by the Renner–Teller effectElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00643eHomray, Manoswita / Mondal, Sukanta / Misra, Anirban et al. | 2019
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Bond stretch isomerism in Be32− driven by the Renner–Teller effectHomray, Manoswita / Mondal, Sukanta / Misra, Anirban et al. | 2019
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Classical harmonic model for the behavior of pure fluids at the critical pointElectronic supplementary information (ESI) available: Derivation of an assumption used and numerical values of CHM limits for 121 fluids. See DOI: 10.1039/c9cp00602hPloetz, Elizabeth A. / Smith, Paul E. et al. | 2019
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On the formation of phosphorous polycyclic aromatics hydrocarbons (PAPHs) in astrophysical environmentsElectronic supplementary information (ESI) available: ORCA input template, Cartesian coordinates, PES, energies. See DOI: 10.1039/c9cp00547aFioroni, Marco / Savage, Robert E. / DeYonker, Nathan J. et al. | 2019
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On the formation of phosphorous polycyclic aromatics hydrocarbons (PAPHs) in astrophysical environmentsFioroni, Marco / Savage, Robert E. / DeYonker, Nathan J. et al. | 2019
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CBS extrapolation of Hartree–Fock energy: Pople and Dunning basis sets hand-to-hand on the endeavourVarandas, A. J. C. et al. | 2019
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CBS extrapolation of Hartree–Fock energy: Pople and Dunning basis sets hand-to-hand on the endeavourElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07847eVarandas, A. J. C. et al. | 2019
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On the involvement of d-electrons in superatomic shells: the group 3 and 4 transition metalsGilmour, J. T. A. / Gaston, N. et al. | 2019
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On the involvement of d-electrons in superatomic shells: the group 3 and 4 transition metalsElectronic supplementary information (ESI) available: The PDOS for the M7C (M = Sc, Y, La, Ti, Zr, Hf; C = 0, ±1, ±2) clusters, for the PBE calculations, as well as the PLDOS for the PBE and PBE0 calculations. Furthermore, this section contains the relative energies for the clusters across all charge states and multiplicities. See DOI: 10.1039/c9cp00323aGilmour, J. T. A. / Gaston, N. et al. | 2019
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First-principles studies of a two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlatticesFang, Le / Chen, Chen / Yang, Yali et al. | 2019
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First-principles studies of a two-dimensional electron gas at the interface of polar/polar LaAlO3/KNbO3 superlatticesElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07202gFang, Le / Chen, Chen / Yang, Yali et al. | 2019
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Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07544aHahn, Maximilian / Krickl, Sebastian / Buchecker, Thomas et al. | 2019
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Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsionsHahn, Maximilian / Krickl, Sebastian / Buchecker, Thoma et al. | 2019
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A unified mechanism for ice and water electrical conductivity from direct current to terahertzArtemov, Vasily G. et al. | 2019
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What accounts for the color purity of tetradentate Pt complexes? A computational analysisElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00819eCai, Wanlin / Zhang, Huize / Yan, Xi et al. | 2019
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What accounts for the color purity of tetradentate Pt complexes? A computational analysisCai, Wanlin / Zhang, Huize / Yan, Xi et al. | 2019
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Ozonolysis of 3-carene in the atmosphere. Formation mechanism of hydroxyl radical and secondary ozonidesElectronic supplementary information (ESI) available: Geometries and vibrational frequencies. See DOI: 10.1039/c8cp07195kWang, Lingyu / Liu, Yuhong / Wang, Liming et al. | 2019
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Ozonolysis of 3-carene in the atmosphere. Formation mechanism of hydroxyl radical and secondary ozonidesWang, Lingyu / Liu, Yuhong / Wang, Liming et al. | 2019
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The relationship between the asymmetric magnetoresistive effect and the magnetocaloric effect in Ni43Co7Mn39−xCrxSn11 Heusler alloysElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00145jXu, Yunli / Yang, Dongchao / Ding, Linjie et al. | 2019
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The relationship between the asymmetric magnetoresistive effect and the magnetocaloric effect in Ni43Co7Mn39−xCrxSn11 Heusler alloysXu, Yunli / Yang, Dongchao / Ding, Linjie et al. | 2019
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A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymerZanuy, David / Fabregat, Georgina / Ferreira, Carlos A. et al. | 2019
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A molecular dynamics study on glucose molecular recognition by a non-enzymatic selective sensor based on a conducting polymerElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00567fZanuy, David / Fabregat, Georgina / Ferreira, Carlos A. et al. | 2019
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Towards capturing cellular complexity: combining encapsulation and macromolecular crowding in a reverse micelleHonegger, Philipp / Steinhauser, Othmar et al. | 2019
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Towards capturing cellular complexity: combining encapsulation and macromolecular crowding in a reverse micelleElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cp00053dHonegger, Philipp / Steinhauser, Othmar et al. | 2019
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Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics studyElectronic supplementary information (ESI) available: AMBER parameter file for the custom residue (zip), and figures showing the initial configuration, distance and RDF plots for the MG-LM and MG-LM4 in TIP3P 1 μs simulations and explicit τb values (pdf). See DOI: 10.1039/c8cp07492eCassone, Giuseppe / Kruse, Holger / Sponer, Jiri et al. | 2019
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Interactions between cyclic nucleotides and common cations: an ab initio molecular dynamics studyCassone, Giuseppe / Kruse, Holger / Sponer, Jiri et al. | 2019
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DFT calculations of the synergistic effect of λ-MnO2/graphene composites for electrochemical adsorption of lithium ionsZhang, Huixin / Du, Xiao / Ding, Shengqi et al. | 2019
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DFT calculations of the synergistic effect of λ-MnO2/graphene composites for electrochemical adsorption of lithium ionsElectronic supplementary information (ESI) available: Fig. S1–S3 and Tables S1–S5. See DOI: 10.1039/c9cp00714hZhang, Huixin / Du, Xiao / Ding, Shengqi et al. | 2019
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Ligand binding effects on the activation of the EGFR extracellular domainElectronic supplementary information (ESI) available. See DOI: 10.1039/c8cp07496hShao, Qiang / Zhu, Weiliang et al. | 2019
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Ligand binding effects on the activation of the EGFR extracellular domainShao, Qiang / Zhu, Weiliang et al. | 2019
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Dynamics of electronically excited states in the eumelanin building block 5,6-dihydroxyindoleCrane, Stuart W. / Ghafur, Omair / Cowie, Thomas Y. et al. | 2019
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Dynamics of electronically excited states in the eumelanin building block 5, 6-dihydroxyindoleElectronic supplementary information (ESI) available: Synthetic procedures and sample characterization. See DOI: 10.1039/c9cp00620fCranePresent address: School of Chemistry, University of Bristol, Cantock's Close, Bristol, BS8 1TS, UK., Stuart W. / Ghafur, Omair / Cowie, Thomas Y. et al. | 2019
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Effect of organic cation states on electronic properties of mixed organic–inorganic halide perovskite clustersManzhos, Sergei / Pal, Amrita / Chen, Yingqian et al. | 2019
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Comment on “Decoding real space bonding descriptors in valence bond language” by A. Martín Pendás and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368Hiberty, Philippe C. / Danovich, David / Shaik, Sason et al. | 2019
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Reply to the ‘Comment on “Decoding real space bonding descriptors in valence bond language”’ by S. Shaik, P. Hiberty and D. Danovich, Phys. Chem. Chem. Phys., 2019, 21, DOI: 10.1039/C8CP07225FMartín Pendás, A. / Francisco, E. et al. | 2019
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Correction: Electronic spectrum and characterization of diabatic potential energy surfaces for thiophenolZhang, Linyao / Truhlar, Donald G. / Sun, Shaozeng et al. | 2019
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Inside back cover| 2019
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Back cover| 2019