Browsing by Author Cai, Zhengli

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Issue DateTitleAuthor(s)Citation
2007Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing moleculesCai, Zhengli; Lopez, Philip; Reimers, Jeffrey; Cui, Qiang; Elstner, Marcus; Chemistry; Chemistry; ChemistryApplication of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.111,(27),2007,pp 5743-5750
2003The appropriateness of density-functional theory for the calculation of molecular electronics propertiesBilic, Ante; Cai, Zhengli; Hush, Noel; Reimers, Jeffrey; Chemistry; Chemistry; Chemistry; ChemistryThe appropriateness of density-functional theory for the calculation of molecular electronics properties, Annals of the New York Academy of Sciences, vol.1006,(N/A),2003,pp 235-251
2013Assignment of the Q-bands of the chlorophylls: Coherence loss via Qx - Qy mixingCai, Zhengli; Reimers, Jeffrey; Freiberg, Arvi; Kobayashi, Rika; Krausz, Elmars; Ratsep, Margus; Chemistry; ChemistryAssignment of the Q-bands of the chlorophylls: Coherence loss via Qx - Qy mixing, Scientific Reports, vol.3, N/A, 2013,pp 1-8
2011Complexation, computational, magnetic, and structural studies of the Maillard reaction product isomaltol including investigation of an uncommon pi interaction with copper(II)Cai, Zhengli; Clegg, Jack; Lindoy, Leonard; Reimers, Jeffrey; Bernhard, Gert; Gloe, Karsten; Gloe, Kerstin; Heine, Axel; Heine, Katja; Henle, Thomas; Kersting, Berthold; Lach, Jochen; Chemistry; Chemistry; Chemistry; ChemistryComplexation, computational, magnetic, and structural studies of the Maillard reaction product isomaltol including investigation of an uncommon pi interaction with copper(II), Inorganic Chemistry, vol.50, 4, 2011,pp 1498-1505
2008Control of the site and potential of reduction and oxidation processes in pi-expanded quinoxalinoporphyrinsCai, Zhengli; Crossley, Maxwell; McDonald, James; Reimers, Jeffrey; Sintic, Paul; E, Wenbo; Kadish, Karl M; Ou, Zhongping; Shao, Jianguo; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryControl of the site and potential of reduction and oxidation processes in pi-expanded quinoxalinoporphyrins, Physical Chemistry Chemical Physics, vol.10,(4),2008,pp 515-527
2011Demonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Q(y) fluorescence and absorption specta of bacteriochlorophyll aCai, Zhengli; Reimers, Jeffrey; Freiberg, Arvi; Ratsep, Margus; Chemistry; ChemistryDemonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Q(y) fluorescence and absorption specta of bacteriochlorophyll a, Journal of Chemical Physics, vol.134, 2, 2011,pp 024506-1-024506-15
2006Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculationsCai, Zhengli; Crossley, Maxwell; Reimers, Jeffrey; Amos, Roger D.; Kobayashi, Rika; Chemistry; Chemistry; ChemistryDensity functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations, The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol.110,(31),2006,pp 15624-15632
2003Examination of the photophysical processes of chlorophyll d leading to a clarificaiton of proposed uphill energy transfer processess in cells of Acaryochloris marinaCai, Zhengli; Chen, Min; Clarke, Ronald; Larkum, Anthony; Nieuwenburg, Patty; Reimers, Jeffrey; Cabral, Nuno M.; Ghiggino, Kenneth P.; Chemistry; Biological Sciences; Chemistry; Biological Sciences; Chemistry; ChemistryExamination of the photophysical processes of chlorophyll d leading to a clarificaiton of proposed uphill energy transfer processess in cells of Acaryochloris marina, Photochemistry and Photobiology, vol.77,(6),2003,pp 628-637
2002Failure of density-functional theory and time-dependent density-functional theory for large extended Pi systemsCai, Zhengli; Reimers, Jeffrey; Sendt, Karina; Chemistry; Chemistry; Chemical & Biomolecular EngineeringFailure of density-functional theory and time-dependent density-functional theory for large extended Pi systems, Journal of Chemical Physics, vol.117,(12),2002,pp 5543-5549
2002The First Singlet (n,Pi*) and (Pi,Pi*) Excited States of the Hydrogen-Bonded Complex between Water and PyridineCai, Zhengli; Reimers, Jeffrey; Chemistry; ChemistryThe First Singlet (n,Pi*) and (Pi,Pi*) Excited States of the Hydrogen-Bonded Complex between Water and Pyridine, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.106, 37,pp 8769-8778
2005First Singlet (n,π*) Excited State of Hydrogen-Bonded Complexes between Water and PyrimidineCai, Zhengli; Reimers, Jeffrey; Chemistry; ChemistryFirst Singlet (n,π*) Excited State of Hydrogen-Bonded Complexes between Water and Pyrimidine, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.109,(8),2005,pp 1576-1586
2014Formation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperatureCai, Zhengli; Reimers, Jeffrey; Freiberg, Arvi; Kobayashi, Rika; Krausz, Elmars; Ratsep, Margus; Chemistry; ChemistryFormation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature, Physical Chemistry Chemical Physics, vol.16, 6, 2014,pp 2323-2330
2012Hydrogen bonding and reactivity of water to azines in their S(1) (n,pi*) electronic excited states in the gas phase and in solutionCai, Zhengli; Reimers, Jeffrey; Chemistry; ChemistryHydrogen bonding and reactivity of water to azines in their S(1) (n,pi*) electronic excited states in the gas phase and in solution, Physical Chemistry Chemical Physics, vol.14, 25, 2012,pp 8791-8802
2012Long-lived long-distance photochemically induced spin-polarized charge separation in beta,beta'-pyrrolic fused ferrocene-porphyrin-fullerene systemsCai, Zhengli; Crossley, Maxwell; Larsen, Allan; Lee, Sai Ho; Reimers, Jeffrey; Fukuzumi, Shunichi; Ohkubo, Kei; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryLong-lived long-distance photochemically induced spin-polarized charge separation in beta,beta'-pyrrolic fused ferrocene-porphyrin-fullerene systems, Chemical Science, vol.3, 1, 2012,pp 257-269
2007The Lowest Singlet (n,pi*) and (pi, pi*) Excited States of the Hydrogen-Bonded Complex between Water and PyrazineCai, Zhengli; Reimers, Jeffrey; Chemistry; ChemistryThe Lowest Singlet (n,pi*) and (pi, pi*) Excited States of the Hydrogen-Bonded Complex between Water and Pyrazine, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.111,(5),2007,pp 954-962
2007The manganite - water interfaceCai, Zhengli; Reimers, Jeffrey; Wang, Yun; Pan, Gang; Xia, Shuwei; Chemistry; Chemistry; ChemistryThe manganite - water interface, The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, vol.111,(28),2007,pp 10427-10437
2004Molecular Electronics: From Basic Chemical Principles To Photosynthesis To Steady-State Through-Molecule Conductivity To Computer ArchitecturesBilic, Ante; Cai, Zhengli; Crossley, Maxwell; Dahlbom, Mats; Hush, Noel; Lambropoulos, Nicholas; Reimers, Jeffrey; Solomon, Gemma; Chemistry; Chemistry; Chemistry; Chemistry; School of Molecular Bioscience; Chemistry; Chemistry; ChemistryMolecular Electronics: From Basic Chemical Principles To Photosynthesis To Steady-State Through-Molecule Conductivity To Computer Architectures, Australian Journal of Chemistry: an international journal for chemical science, vol.57,(12),2004,pp 1133-1138
2011Peptide ligations accelerated by N-terminal aspartate and glutamate residuesCai, Zhengli; Chun, Candy; Hsieh, Yves; Payne, Richard; Reimers, Jeffrey; Thomas, Gemma; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryPeptide ligations accelerated by N-terminal aspartate and glutamate residues, Organic Letters, vol.13, 18, 2011,pp 4770-4773
2005A priori evaluation of the solvent contribution to the reorganization energy accompanying intramolecular electron transfer: Predicting the nature of the Creutz-Taube ionCai, Zhengli; Hush, Noel; Reimers, Jeffrey; Chemistry; School of Molecular Bioscience; ChemistryA priori evaluation of the solvent contribution to the reorganization energy accompanying intramolecular electron transfer: Predicting the nature of the Creutz-Taube ion, Chemical Physics, vol.319,(01-Mar),2005,pp 39-51
2007Quinoxalino[2,3-b']porphyrins behave as pi-expanded porphyrins upon one-electron reduction: Broad control of the degree of delocalization through substitution at the macrocycle peripheryCai, Zhengli; Crossley, Maxwell; Govenlock, Linda; McDonald, James; Reimers, Jeffrey; Sintic, Paul; Try, Andrew; Fukuzumi, Shunichi; Kadish, Karl M; Ohkubo, Kei; Ou, Zhongping; Shao, Jianguo; Wenbo, E; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; Science Faculty AdminQuinoxalino[2,3-b']porphyrins behave as pi-expanded porphyrins upon one-electron reduction: Broad control of the degree of delocalization through substitution at the macrocycle periphery, The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol.111,(30),2007,pp 8762-8774