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(2014, June) The Journal of Chemical Physics Vol. 140 (22) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2014 (June)Volume140
Issue<   22   >
PublisherAIP Publishing
Mindat Ref. ID2368981Long-form Identifiermindat:1:5:2368981:9
GUID0
Full Reference(2014, June) The Journal of Chemical Physics Vol. 140 (22) AIP Publishing
Plain Text(2014, June) The Journal of Chemical Physics Vol. 140 (22) AIP Publishing
In(2014) The Journal of Chemical Physics Vol. 140. AIP Publishing

Contains

Johnson, Christopher J., Wolk, Arron B., Fournier, Joseph A., Sullivan, Erin N., Weddle, Gary H., Johnson, Mark A. (2014) Communication: He-tagged vibrational spectra of the SarGlyH+ and H+(H2O)2,3 ions: Quantifying tag effects in cryogenic ion vibrational predissociation (CIVP) spectroscopy. The Journal of Chemical Physics, 140 (22). 221101pp. doi:10.1063/1.4880475
Fernández, Ariel (2014) Communication: Chemical functionality of interfacial water enveloping nanoscale structural defects in proteins. The Journal of Chemical Physics, 140 (22). 221102pp. doi:10.1063/1.4882895
Buonaugurio, Angela, Graham, Jacob, Buytendyk, Allyson, Bowen, Kit H., Ryder, Matthew R., Keolopile, Zibo G., Haranczyk, Maciej, Gutowski, Maciej (2014) Communication: Remarkable electrophilicity of the oxalic acid monomer: An anion photoelectron spectroscopy and theoretical study. The Journal of Chemical Physics, 140 (22). 221103pp. doi:10.1063/1.4882655
(2014) Exponential time differencing methods with Chebyshev collocation for polymers confined by interacting surfaces. The Journal of Chemical Physics, 140 (22). 224101pp. doi:10.1063/1.4881516
Traytak, Sergey D. (2014) Asymptotic solution of the diffusion equation in slender impermeable tubes of revolution. I. The leading-term approximation. The Journal of Chemical Physics, 140 (22). 224102pp. doi:10.1063/1.4874112
List, Nanna Holmgaard, Coriani, Sonia, Christiansen, Ove, Kongsted, Jacob (2014) Identifying the Hamiltonian structure in linear response theory. The Journal of Chemical Physics, 140 (22). 224103pp. doi:10.1063/1.4881145
Moore, Timothy C., Iacovella, Christopher R., McCabe, Clare (2014) Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. The Journal of Chemical Physics, 140 (22). 224104pp. doi:10.1063/1.4880555
Bianca, C., Lemarchand, A. (2014) Temporal cross-correlation asymmetry and departure from equilibrium in a bistable chemical system. The Journal of Chemical Physics, 140 (22). 224105pp. doi:10.1063/1.4882070
Szubiakowski, Jacek P. (2014) Identifiability analysis of rotational diffusion tensor and electronic transition moments measured in time-resolved fluorescence depolarization experiment. The Journal of Chemical Physics, 140 (22). 224106pp. doi:10.1063/1.4881257
Liu, Jian (2014) Path integral Liouville dynamics for thermal equilibrium systems. The Journal of Chemical Physics, 140 (22). 224107pp. doi:10.1063/1.4881518
Belyaev, Andrey K., Lasser, Caroline, Trigila, Giulio (2014) Landau–Zener type surface hopping algorithms. The Journal of Chemical Physics, 140 (22). 224108pp. doi:10.1063/1.4882073
Eisfeld, Wolfgang, Vieuxmaire, Olivier, Viel, Alexandra (2014) Full-dimensional diabatic potential energy surfaces including dissociation: The 2E″ state of NO3. The Journal of Chemical Physics, 140 (22). 224109pp. doi:10.1063/1.4879655
Volkán-Kacsó, Sándor (2014) Two-state theory of binned photon statistics for a large class of waiting time distributions and its application to quantum dot blinking. The Journal of Chemical Physics, 140 (22). 224110pp. doi:10.1063/1.4881460
Carr, J. K., Zabuga, A. V., Roy, S., Rizzo, T. R., Skinner, J. L. (2014) Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations. The Journal of Chemical Physics, 140 (22). 224111pp. doi:10.1063/1.4882059
Maurer, Simon A., Clin, Lucien, Ochsenfeld, Christian (2014) Cholesky-decomposed density MP2 with density fitting: Accurate MP2 and double-hybrid DFT energies for large systems. The Journal of Chemical Physics, 140 (22). 224112pp. doi:10.1063/1.4881144
Pabst, M. (2014) Analytical solution of the Poisson-Nernst-Planck equations for an electrochemical system close to electroneutrality. The Journal of Chemical Physics, 140 (22). 224113pp. doi:10.1063/1.4881599
Mehta, Dhagash, Hauenstein, Jonathan D., Wales, David J. (2014) Certification and the potential energy landscape. The Journal of Chemical Physics, 140 (22). 224114pp. doi:10.1063/1.4881638
Wu, Wei (2014) Exchange interaction between the triplet exciton and the localized spin in copper-phthalocyanine. The Journal of Chemical Physics, 140 (22). 224301pp. doi:10.1063/1.4881897
Vera, Mario Hernández, Kalugina, Yulia, Denis-Alpizar, Otoniel, Stoecklin, Thierry, Lique, François (2014) Rotational excitation of HCN by para- and ortho-H2. The Journal of Chemical Physics, 140 (22). 224302pp. doi:10.1063/1.4880499
Gopakumar, Geetha, Abe, Minori, Hada, Masahiko, Kajita, Masatoshi (2014) Dipole polarizability of alkali-metal (Na, K, Rb)–alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignment. The Journal of Chemical Physics, 140 (22). 224303pp. doi:10.1063/1.4881396
Zhang, Zhaojun, Chen, Jun, Liu, Shu, Zhang, Dong H. (2014) Accuracy of the centrifugal sudden approximation in the H + CHD3 → H2 + CD3 reaction. The Journal of Chemical Physics, 140 (22). 224304pp. doi:10.1063/1.4881517
Jabbari, G., Klaiman, S., Chiang, Y.-C., Trinter, F., Jahnke, T., Gokhberg, K. (2014) Ab initio calculation of ICD widths in photoexcited HeNe. The Journal of Chemical Physics, 140 (22). 224305pp. doi:10.1063/1.4881598
Chen, T., Gatchell, M., Stockett, M. H., Alexander, J. D., Zhang, Y., Rousseau, P., Domaracka, A., Maclot, S., Delaunay, R., Adoui, L., Huber, B. A., Schlathölter, T., Schmidt, H. T., Cederquist, H., Zettergren, H. (2014) Absolute fragmentation cross sections in atom-molecule collisions: Scaling laws for non-statistical fragmentation of polycyclic aromatic hydrocarbon molecules. The Journal of Chemical Physics, 140 (22). 224306pp. doi:10.1063/1.4881603
Wu, Lu, Zhang, Changhua, Krasnokutski, Serge A., Yang, Dong-Sheng (2014) Threshold ionization, structural isomers, and electronic states of M2O2(M = Sc, Y, and La). The Journal of Chemical Physics, 140 (22). 224307pp. doi:10.1063/1.4882035
Steimle, Timothy C., Zhang, Ruohan, Wang, Hailing (2014) The electric dipole moment of magnesium deuteride, MgD. The Journal of Chemical Physics, 140 (22). 224308pp. doi:10.1063/1.4878414
Shuman, Nicholas S., Wiens, Justin P., Miller, Thomas M., Viggiano, Albert A. (2014) Kinetics of ion-ion mutual neutralization: Halide anions with polyatomic cations. The Journal of Chemical Physics, 140 (22). 224309pp. doi:10.1063/1.4879780
Ruetzel, Stefan, Diekmann, Meike, Nuernberger, Patrick, Walter, Christof, Engels, Bernd, Brixner, Tobias (2014) Photoisomerization among ring-open merocyanines. I. Reaction dynamics and wave-packet oscillations induced by tunable femtosecond pulses. The Journal of Chemical Physics, 140 (22). 224310pp. doi:10.1063/1.4881258
Walter, Christof, Ruetzel, Stefan, Diekmann, Meike, Nuernberger, Patrick, Brixner, Tobias, Engels, Bernd (2014) Photoisomerization among ring-open merocyanines. II. A computational study. The Journal of Chemical Physics, 140 (22). 224311pp. doi:10.1063/1.4881259
Sims, James S., Hagstrom, Stanley A. (2014) Hylleraas-configuration-interaction nonrelativistic energies for the 1S ground states of the beryllium isoelectronic sequence. The Journal of Chemical Physics, 140 (22). 224312pp. doi:10.1063/1.4881639
Li, Anyang, Guo, Hua (2014) A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction. The Journal of Chemical Physics, 140 (22). 224313pp. doi:10.1063/1.4881943
Schoendorff, George, Wilson, Angela K. (2014) Low valency in lanthanides: A theoretical study of NdF and LuF. The Journal of Chemical Physics, 140 (22). 224314pp. doi:10.1063/1.4882135
Huang, Dao-Ling, Dau, Phuong Diem, Liu, Hong-Tao, Wang, Lai-Sheng (2014) High-resolution photoelectron imaging of cold C60− anions and accurate determination of the electron affinity of C60. The Journal of Chemical Physics, 140 (22). 224315pp. doi:10.1063/1.4881421
Koziol, Lucas, Morales, Miguel M. (2014) A fixed-node Diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical. The Journal of Chemical Physics, 140 (22). 224316pp. doi:10.1063/1.4880275
Zhukova, Elena S., Torgashev, Victor I., Gorshunov, Boris P., Lebedev, Vladimir V., Shakurov, Gil'man S., Kremer, Reinhard K., Pestrjakov, Efim V., Thomas, Victor G., Fursenko, Dimitry A., Prokhorov, Anatoly S., Dressel, Martin (2014) Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice. The Journal of Chemical Physics, 140 (22). 224317pp. doi:10.1063/1.4882062
Pathak, Harshad, Obeidat, Abdalla, Wilemski, Gerald, Wyslouzil, Barbara (2014) The structure of D2O-nonane nanodroplets. The Journal of Chemical Physics, 140 (22). 224318pp. doi:10.1063/1.4881423
Chin, W., Chevalier, M., Thon, R., Pollet, R., Ceponkus, J., Crépin, C. (2014) Photochemistry of glycolaldehyde in cryogenic matrices. The Journal of Chemical Physics, 140 (22). 224319pp. doi:10.1063/1.4881605
Li, Zheng, Borner, Arnaud, Levin, Deborah A. (2014) Multi-scale study of condensation in water jets using ellipsoidal-statistical Bhatnagar-Gross-Krook and molecular dynamics modeling. The Journal of Chemical Physics, 140 (22). 224501pp. doi:10.1063/1.4879797
Lascaris, Erik, Hemmati, Mahin, Buldyrev, Sergey V., Stanley, H. Eugene, Angell, C. Austen (2014) Search for a liquid-liquid critical point in models of silica. The Journal of Chemical Physics, 140 (22). 224502pp. doi:10.1063/1.4879057
Mehta, D., Hughes, C., Kastner, M., Wales, D. J. (2014) Potential energy landscape of the two-dimensional XY model: Higher-index stationary points. The Journal of Chemical Physics, 140 (22). 224503pp. doi:10.1063/1.4880417
Sanson, A., Mathon, O., Pascarelli, S. (2014) Local vibrational dynamics of hematite (α-Fe2O3) studied by extended x-ray absorption fine structure and molecular dynamics. The Journal of Chemical Physics, 140 (22). 224504pp. doi:10.1063/1.4882282
Sengupta, Shiladitya, Karmakar, Smarajit (2014) Distribution of diffusion constants and Stokes-Einstein violation in supercooled liquids. The Journal of Chemical Physics, 140 (22). 224505pp. doi:10.1063/1.4882066
Matyushov, Dmitry V. (2014) Electrostatics of liquid interfaces. The Journal of Chemical Physics, 140 (22). 224506pp. doi:10.1063/1.4882284
Pollard, Travis, Beck, Thomas L. (2014) Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration. The Journal of Chemical Physics, 140 (22). 224507pp. doi:10.1063/1.4881602
Gallardo, A., Guil, J. M., Lomba, E., Almarza, N. G., Khatib, S. J., Cabrillo, C., Sanz, A., Pires, J. (2014) Adsorption of probe molecules in pillared interlayered clays: Experiment and computer simulation. The Journal of Chemical Physics, 140 (22). 224701pp. doi:10.1063/1.4880962
Casassa, S., Baima, J., Mahmoud, A., Kirtman, B. (2014) Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice. The Journal of Chemical Physics, 140 (22). 224702pp. doi:10.1063/1.4880961
Brehm, John A., Bennett, Joseph W., Schoenberg, Michael Rutenberg, Grinberg, Ilya, Rappe, Andrew M. (2014) The structural diversity of ABS3 compounds with d0 electronic configuration for the B-cation. The Journal of Chemical Physics, 140 (22). 224703pp. doi:10.1063/1.4879659
Wang, De Yu, Yan, Qian, Wang, Bing, Wang, Yuan Xu, Yang, Jueming, Yang, Gui (2014) Predicted boron-carbide compounds: A first-principles study. The Journal of Chemical Physics, 140 (22). 224704pp. doi:10.1063/1.4882071
Yedukondalu, N., Vaitheeswaran, G. (2014) Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations. The Journal of Chemical Physics, 140 (22). 224705pp. doi:10.1063/1.4882055
Nguyen, Hung, Le, Ly, Ho, Tu Bao (2014) Computational study on ice growth inhibition of Antarctic bacterium antifreeze protein using coarse grained simulation. The Journal of Chemical Physics, 140 (22). 225101pp. doi:10.1063/1.4881895
Hédoux, Alain, Paccou, Laurent, Guinet, Yannick (2014) Relationship between β-relaxation and structural stability of lysozyme: Microscopic insight on thermostabilization mechanism by trehalose from Raman spectroscopy experiments. The Journal of Chemical Physics, 140 (22). 225102pp. doi:10.1063/1.4882058
Cruz, Fernando J. A. L., de Pablo, Juan J., Mota, José P. B. (2014) Endohedral confinement of a DNA dodecamer onto pristine carbon nanotubes and the stability of the canonical B form. The Journal of Chemical Physics, 140 (22). 225103pp. doi:10.1063/1.4881422
van der Avoird, Ad, Podeszwa, Rafał, Ensing, Bernd, Szalewicz, Krzysztof (2014) Comment on “Communication: Benzene dimer—The free energy landscape” [J. Chem. Phys. 139, 201102 (2013)]. The Journal of Chemical Physics, 140 (22). 227101pp. doi:10.1063/1.4882015
Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2014) Response to “Comment on ‘Communication: Benzene dimer–-The free energy landscape’” [J. Chem. Phys. 140, 227101 (2014)]. The Journal of Chemical Physics, 140 (22). 227102pp. doi:10.1063/1.4882016
McGovern, Michael, de Pablo, Juan J. (2014) Erratum: “A boundary correction algorithm for metadynamics in multiple dimensions” [J. Chem. Phys. 139, 084102 (2013)]. The Journal of Chemical Physics, 140 (22). 229901pp. doi:10.1063/1.4883057
Mallikarjun Sharada, Shaama, Bell, Alexis T., Head-Gordon, Martin (2014) Erratum: “A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches” [J. Chem. Phys. 140, 164115 (2014)]. The Journal of Chemical Physics, 140 (22). 229902pp. doi:10.1063/1.4883888
Ulman, Kanchan, Narasimhan, Shobhana, Delin, Anna (2014) Erratum: “Tuning spin transport properties and molecular magnetoresistance through contact geometry” [J. Chem. Phys. 140, 044716 (2014)]. The Journal of Chemical Physics, 140 (22). 229903pp. doi:10.1063/1.4883490
Sprecher, Daniel, Jungen, Christian, Merkt, Frédéric (2014) Erratum: “Determination of the binding energies of the np Rydberg states of H2, HD, and D2 from high-resolution spectroscopic data by multichannel quantum-defect theory” [J. Chem. Phys. 140, 104303 (2014)]. The Journal of Chemical Physics, 140 (22). 229904pp. doi:10.1063/1.4882661

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