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(2016, January) The Journal of Chemical Physics Vol. 144 (2) AIP Publishing

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Reference TypeJournal (issue)
JournalThe Journal of Chemical Physics
Year2016 (January)Volume144
Issue<   2   >
PublisherAIP Publishing
Mindat Ref. ID2384524Long-form Identifiermindat:1:5:2384524:8
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Full Reference(2016, January) The Journal of Chemical Physics Vol. 144 (2) AIP Publishing
Plain Text(2016, January) The Journal of Chemical Physics Vol. 144 (2) AIP Publishing
In(2016) The Journal of Chemical Physics Vol. 144. AIP Publishing

Contains

Tawfik, Sherif Abdulkader, Cui, X. Y., Ringer, S. P., Stampfl, C. (2016) Communication: Electrical rectification of C59N: The role of anchoring and doping sites. The Journal of Chemical Physics, 144 (2). 21101pp. doi:10.1063/1.4940142
Wang, Lu, Chen, Lipeng, Zhou, Nengji, Zhao, Yang (2016) Variational dynamics of the sub-Ohmic spin-boson model on the basis of multiple Davydov D1 states. The Journal of Chemical Physics, 144 (2). 24101pp. doi:10.1063/1.4939144
Coriani, Sonia, PawƂowski, Filip, Olsen, Jeppe, Jþrgensen, Poul (2016) Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective. The Journal of Chemical Physics, 144 (2). 24102pp. doi:10.1063/1.4939183
Englman, R. (2016) Spectroscopic detectability of the molecular Aharonov-Bohm effect. The Journal of Chemical Physics, 144 (2). 24103pp. doi:10.1063/1.4939243
Junginger, Andrej, Garcia-Muller, Pablo L., Borondo, F., Benito, R. M., Hernandez, Rigoberto (2016) Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bath. The Journal of Chemical Physics, 144 (2). 24104pp. doi:10.1063/1.4939480
Zhu, Xiaolei, Yarkony, David R. (2016) On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol. The Journal of Chemical Physics, 144 (2). 24105pp. doi:10.1063/1.4938236
Mizuno, Yuta, Arasaki, Yasuki, Takatsuka, Kazuo (2016) A perturbation theoretic approach to the Riccati equation for the Floquet energies, spectral intensities, and cutoff energy of harmonic generation in photon emission from nonadiabatic electron-transfer dynamics driven by infrared CW laser fields. The Journal of Chemical Physics, 144 (2). 24106pp. doi:10.1063/1.4939580
Vazhappilly, Tijo, Hembree, Robert H., Micha, David A. (2016) Photoconductivities from band states and a dissipative electron dynamics: Si(111) without and with adsorbed Ag clusters. The Journal of Chemical Physics, 144 (2). 24107pp. doi:10.1063/1.4938560
Marocico, Cristian A., Zhang, Xia, Bradley, A. Louise (2016) A theoretical investigation of the influence of gold nanosphere size on the decay and energy transfer rates and efficiencies of quantum emitters. The Journal of Chemical Physics, 144 (2). 24108pp. doi:10.1063/1.4939206
Riplinger, Christoph, Pinski, Peter, Becker, Ute, Valeev, Edward F., Neese, Frank (2016) Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics, 144 (2). 24109pp. doi:10.1063/1.4939030
Shakib, Farnaz A., Hanna, Gabriel (2016) New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach. The Journal of Chemical Physics, 144 (2). 24110pp. doi:10.1063/1.4939586
Green, James A., Grigolo, Adriano, Ronto, Miklos, Shalashilin, Dmitrii V. (2016) A two-layer approach to the coupled coherent states method. The Journal of Chemical Physics, 144 (2). 24111pp. doi:10.1063/1.4939205
Homman, Ahmed-Amine, Maillet, Jean-Bernard, Roussel, Julien, Stoltz, Gabriel (2016) New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservation. The Journal of Chemical Physics, 144 (2). 24112pp. doi:10.1063/1.4937797
Rossi, Matteo A. C., Paris, Matteo G. A. (2016) Non-Markovian dynamics of single- and two-qubit systems interacting with Gaussian and non-Gaussian fluctuating transverse environments. The Journal of Chemical Physics, 144 (2). 24113pp. doi:10.1063/1.4939733
Fournier, René, Mohareb, Amir (2016) Optimizing molecular properties using a relative index of thermodynamic stability and global optimization techniques. The Journal of Chemical Physics, 144 (2). 24114pp. doi:10.1063/1.4939530
Menzel, Andreas M., Saha, Arnab, Hoell, Christian, Löwen, Hartmut (2016) Dynamical density functional theory for microswimmers. The Journal of Chemical Physics, 144 (2). 24115pp. doi:10.1063/1.4939630
Dou, Wenjie, Subotnik, Joseph E. (2016) A broadened classical master equation approach for nonadiabatic dynamics at metal surfaces: Beyond the weak molecule-metal coupling limit. The Journal of Chemical Physics, 144 (2). 24116pp. doi:10.1063/1.4939734
Eliav, U., Haimovich, A., Goldbourt, A. (2016) Site-resolved multiple-quantum filtered correlations and distance measurements by magic-angle spinning NMR: Theory and applications to spins with weak to vanishing quadrupolar couplings. The Journal of Chemical Physics, 144 (2). 24201pp. doi:10.1063/1.4938415
Regeta, Khrystyna, Allan, Michael, Winstead, Carl, McKoy, Vincent, Maơín, Zdeněk, Gorfinkiel, Jimena D. (2016) Resonance effects in elastic cross sections for electron scattering on pyrimidine: Experiment and theory. The Journal of Chemical Physics, 144 (2). 24301pp. doi:10.1063/1.4937790
Regeta, Khrystyna, Allan, Michael, Maơín, Zdeněk, Gorfinkiel, Jimena D. (2016) Absolute cross sections for electronic excitation of pyrimidine by electron impact. The Journal of Chemical Physics, 144 (2). 24302pp. doi:10.1063/1.4939077
Zakharenko, O., Motiyenko, R. A., Aviles Moreno, J.-R., Jabri, A., Kleiner, I., Huet, T. R. (2016) Torsion-rotation-vibration effects in the ground and first excited states of methacrolein, a major atmospheric oxidation product of isoprene. The Journal of Chemical Physics, 144 (2). 24303pp. doi:10.1063/1.4939636
Chen, Yinbo, Zhou, Yueming, Li, Yang, Li, Min, Lan, Pengfei, Lu, Peixiang (2016) The contribution of the delayed ionization in strong-field nonsequential double ionization. The Journal of Chemical Physics, 144 (2). 24304pp. doi:10.1063/1.4939642
Yan, Yun-An (2016) Exciton interference revealed by energy dependent exciton transfer rate for ring-structured molecular systems. The Journal of Chemical Physics, 144 (2). 24305pp. doi:10.1063/1.4939523
Erattupuzha, Sonia, Larimian, Seyedreza, BaltuĆĄka, Andrius, Xie, Xinhua, Kitzler, Markus (2016) Two-pulse control over double ionization pathways in CO2. The Journal of Chemical Physics, 144 (2). 24306pp. doi:10.1063/1.4939638
Saheer, V. C., Kumar, Sanjay (2016) Ab initio adiabatic and quasidiabatic potential energy surfaces of H+ + CO system: A study of the ground and the first three excited electronic states. The Journal of Chemical Physics, 144 (2). 24307pp. doi:10.1063/1.4939674
Yang, Jinxin, Guan, Yafei, Zhao, Wei, Zhou, Zhaoyu, Han, Xiaomin, Ma, Jie, Sovkov, Vladimir B., Ivanov, Valery S., Ahmed, Ergin H., Lyyra, A. Marjatta, Dai, Xingcan (2016) Observations and analysis with the spline-based Rydberg–Klein–Rees approach for the 31Σg+ state of Rb2. The Journal of Chemical Physics, 144 (2). 24308pp. doi:10.1063/1.4939524
Lin, Wei, Varga, Zoltan, Song, Guoliang, Paukku, Yuliya, Truhlar, Donald G. (2016) Global triplet potential energy surfaces for the N2(X1Σ) + O(3P) → NO(X2Π) + N(4S) reaction. The Journal of Chemical Physics, 144 (2). 24309pp. doi:10.1063/1.4938241
Varga, Zoltan, Meana-Pañeda, Rubén, Song, Guoliang, Paukku, Yuliya, Truhlar, Donald G. (2016) Potential energy surface of triplet N2O2. The Journal of Chemical Physics, 144 (2). 24310pp. doi:10.1063/1.4939008
Cho, Young-Sang, Le Roy, Robert J. (2016) Full empirical potential curves for the X1Σ+ and A1Π states of CH+ from a direct-potential-fit analysis. The Journal of Chemical Physics, 144 (2). 24311pp. doi:10.1063/1.4939274
Amyay, Badr, Louviot, Maud, Pirali, Olivier, Georges, Robert, Vander Auwera, Jean, Boudon, Vincent (2016) Global analysis of the high temperature infrared emission spectrum of 12CH4 in the dyad (Μ2/Μ4) region. The Journal of Chemical Physics, 144 (2). 24312pp. doi:10.1063/1.4939521
Yamazaki, Takao, Watanabe, Yusuke, Kanya, Reika, Yamanouchi, Kaoru (2016) Decomposition of cyclohexane ion induced by intense femtosecond laser fields by ion-trap time-of-flight mass spectrometry. The Journal of Chemical Physics, 144 (2). 24313pp. doi:10.1063/1.4939769
Kopec, Sabine, Köppel, Horst (2016) Theoretical analysis of the S2←S0 vibronic spectrum of the 2-pyridone dimer. The Journal of Chemical Physics, 144 (2). 24314pp. doi:10.1063/1.4939522
Berthier, Ludovic, Charbonneau, Patrick, Yaida, Sho (2016) Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids. The Journal of Chemical Physics, 144 (2). 24501pp. doi:10.1063/1.4939640
Casalini, R., Roland, C. M. (2016) The “anomalous” dynamics of decahyroisoquinoline revisited. The Journal of Chemical Physics, 144 (2). 24502pp. doi:10.1063/1.4940034
MĂŒller, Moritz, Diller, Katharina, Maurer, Reinhard J., Reuter, Karsten (2016) Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics, 144 (2). 24701pp. doi:10.1063/1.4938259
LĂŒder, Johann, Puglia, Carla, Ottosson, Henrik, Eriksson, Olle, Sanyal, Biplab, Brena, Barbara (2016) Many-body effects and excitonic features in 2D biphenylene carbon. The Journal of Chemical Physics, 144 (2). 24702pp. doi:10.1063/1.4939273
Alnemrat, Sufian, Mayo, Dennis H., DeCarlo, Samantha, Hooper, Joseph P. (2016) Growth of metalloid aluminum clusters on graphene vacancies. The Journal of Chemical Physics, 144 (2). 24703pp. doi:10.1063/1.4939594
Zhu, You-Liang, Lu, Zhong-Yuan, Sun, Zhao-Yan (2016) The mechanism of the emergence of distinct overstretched DNA states. The Journal of Chemical Physics, 144 (2). 24901pp. doi:10.1063/1.4939623
Sarika, C. K., Tomar, Gaurav, Basu, J. K. (2016) Pattern formation in thin films of polymer solutions: Theory and simulations. The Journal of Chemical Physics, 144 (2). 24902pp. doi:10.1063/1.4939633
Malekzadeh Moghani, Mahdy, Khomami, Bamin (2016) Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulation. The Journal of Chemical Physics, 144 (2). 24903pp. doi:10.1063/1.4939720
Lim, Wei Kang, Denton, Alan R. (2016) Depletion-induced forces and crowding in polymer-nanoparticle mixtures: Role of polymer shape fluctuations and penetrability. The Journal of Chemical Physics, 144 (2). 24904pp. doi:10.1063/1.4939766
Hoyer, Chad E., Li Manni, Giovanni, Truhlar, Donald G., Gagliardi, Laura (2016) Comment on “Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species” [J. Chem. Phys. 142, 244304 (2015)]. The Journal of Chemical Physics, 144 (2). 27101pp. doi:10.1063/1.4939241
Kalemos, Apostolos (2016) Response to “Comment on ‘Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species”’ [J. Chem. Phys. 144, 027101 (2016)]. The Journal of Chemical Physics, 144 (2). 27102pp. doi:10.1063/1.4939242
Fang, Youhan, Sanz-Serna, J. M., Skeel, Robert D. (2016) Erratum: “Compressible generalized hybrid Monte Carlo” [J. Chem. Phys. 140, 174108 (2014)]. The Journal of Chemical Physics, 144 (2). 29901pp. doi:10.1063/1.4940219

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