Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+ (English)
- New search for: Li, Y. Q.
- New search for: Zhang, P. Y.
- New search for: Han, K. L.
- New search for: Li, Y. Q.
- New search for: Zhang, P. Y.
- New search for: Han, K. L.
In:
The Journal of Chemical Physics
;
142
, 12
;
6
;
2015
- Article (Journal) / Electronic Resource
-
Title:Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+
-
Contributors:
-
Published in:The Journal of Chemical Physics ; 142, 12 ; 6
-
Publisher:
- New search for: AIP Publishing LLC
-
Publication date:2015-03-28
-
Size:6 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 142, Issue 12
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
-
Small membranes under negative surface tensionAvital, Yotam Y. / Farago, Oded et al. | 2015
-
Flexibility of short DNA helices with finite-length effect: From base pairs to tens of base pairsWu, Yuan-Yan / Bao, Lei / Zhang, Xi / Tan, Zhi-Jie et al. | 2015
-
Natural scaling of size distributions in homogeneous and heterogeneous rate equations with size-linear capture ratesDubrovskii, V. G. / Berdnikov, Yu. S. et al. | 2015
-
Structures of water molecules in carbon nanotubes under electric fieldsWinarto / Takaiwa, Daisuke / Yamamoto, Eiji / Yasuoka, Kenji et al. | 2015
-
Time-dependent projected Hartree-FockTsuchimochi, Takashi / Van Voorhis, Troy et al. | 2015
-
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphsBrandenburg, Jan Gerit / Maas, Tilo / Grimme, Stefan et al. | 2015
-
The vibrational dynamics of 3D HOCl above dissociationLin, Yi-Der / Reichl, L. E. / Jung, Christof et al. | 2015
-
Decoupling of relaxation and diffusion in random pinning glass-forming liquidsLi, Yan-Wei / Zhu, You-Liang / Sun, Zhao-Yan et al. | 2015
-
Crystallization of Lennard-Jones nanodroplets: From near melting to deeply supercooledMalek, Shahrazad M. A. / Morrow, Gregory P. / Saika-Voivod, Ivan et al. | 2015
-
Variational cross-validation of slow dynamical modes in molecular kineticsMcGibbon, Robert T. / Pande, Vijay S. et al. | 2015
-
Calculation of the molecular integrals with the range-separated correlation factorSilkowski, Michał / Lesiuk, Michał / Moszynski, Robert et al. | 2015
-
Density functional theory and chromium: Insights from the dimersWürdemann, Rolf / Kristoffersen, Henrik H. / Moseler, Michael / Walter, Michael et al. | 2015
-
The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygenPuzzarini, Cristina / Cazzoli, Gabriele / Harding, Michael E. / Vázquez, Juana / Gauss, Jürgen et al. | 2015
-
Publisher’s Note: “The total position-spread tensor: Spin partition” [J. Chem. Phys. 142, 094113 (2015)]El Khatib, Muammar / Brea, Oriana / Fertitta, Edoardo / Bendazzoli, Gian Luigi / Evangelisti, Stefano / Leininger, Thierry et al. | 2015
-
Communication: Unusual structure and transport in ionic liquid-hexane mixturesLiang, Min / Khatun, Sufia / Castner, Edward W. et al. | 2015
-
Applied quantum chemistry: Spectroscopic detection and characterization of the F2BS and Cl2BS free radicals in the gas phaseJin, Bing / Sheridan, Phillip M. / Clouthier, Dennis J. et al. | 2015
-
Differential cross sections for electron-impact vibrational-excitation of tetrahydrofuran at intermediate impact energiesDo, T. P. T. / Duque, H. V. / Lopes, M. C. A. / Konovalov, D. A. / White, R. D. / Brunger, M. J. / Jones, D. B. et al. | 2015
-
Tuning structure and mobility of solvation shells surrounding tracer additivesCarmer, James / Jain, Avni / Bollinger, Jonathan A. / van Swol, Frank / Truskett, Thomas M. et al. | 2015
-
Isotope-enriched protein standards for computational amide I spectroscopyReppert, Mike / Roy, Anish R. / Tokmakoff, Andrei et al. | 2015
-
Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulationYu, Yuqi / Wang, Jinan / Shao, Qiang / Shi, Jiye / Zhu, Weiliang et al. | 2015
-
Erratum: “Electron impact excitation of the low-lying 3s[3/2]1 and 3s′[1/2]1 levels in neon for incident energies between 20 and 300 eV” [J. Chem. Phys. 139, 184301 (2013)]Hoshino, M. / Murai, H. / Kato, H. / Brunger, M. J. / Itikawa, Y. / Tanaka, H. et al. | 2015
-
Vibrational state-selective autodetachment photoelectron spectroscopy from dipole-bound states of cold 2-hydroxyphenoxide: o − HO(C6H4)O−Huang, Dao-Ling / Liu, Hong-Tao / Ning, Chuan-Gang / Wang, Lai-Sheng et al. | 2015
-
Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+Li, Y. Q. / Zhang, P. Y. / Han, K. L. et al. | 2015
-
Mode coupling theory analysis of electrolyte solutions: Time dependent diffusion, intermediate scattering function, and ion solvation dynamicsRoy, Susmita / Yashonath, Subramanian / Bagchi, Biman et al. | 2015
-
Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(/) products in the B-band photodissociation of H2OZhou, Linsen / Xie, Daiqian / Guo, Hua et al. | 2015
-
Low energy elastic electron scattering from CF3Br moleculesHargreaves, L. R. / Brunton, J. R. / Maddern, T. M. / Brunger, M. J. et al. | 2015
-
Circular and linear magnetic birefringences in xenon at λ = 1064 nmCadène, Agathe / Fouché, Mathilde / Rivère, Alice / Battesti, Rémy / Coriani, Sonia / Rizzo, Antonio / Rizzo, Carlo et al. | 2015
-
Opening gates to oxygen reduction reactions on Cu(111) surfaceSumer, Aslihan / Chaudhuri, Santanu et al. | 2015
-
Identification of four rotamers of m-methoxystyrene by resonant two-photon ionization and mass analyzed threshold ionization spectroscopyXu, Yanqi / Tzeng, Sheng Yuan / Shivatare, Vidya / Takahashi, Kaito / Zhang, Bing / Tzeng, Wen Bih et al. | 2015
-
Functional differentiability in time-dependent quantum mechanicsPenz, Markus / Ruggenthaler, Michael et al. | 2015
-
The role of electron-impact vibrational excitation in electron transport through gaseous tetrahydrofuranDuque, H. V. / Do, T. P. T. / Lopes, M. C. A. / Konovalov, D. A. / White, R. D. / Brunger, M. J. / Jones, D. B. et al. | 2015
-
Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence lineMíguez, J. M. / Conde, M. M. / Torré, J.-P. / Blas, F. J. / Piñeiro, M. M. / Vega, C. et al. | 2015
-
Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquidsBenedetto, Antonio / Bingham, Richard J. / Ballone, Pietro et al. | 2015
-
Publisher’s Note: “Unusual behavior in magnesium-copper cluster matter produced by helium droplet mediated deposition” [J. Chem. Phys. 142, 084307 (2015)]Emery, S. B. / Xin, Y. / Ridge, C. J. / Buszek, R. J. / Boatz, J. A. / Boyle, J. M. / Little, B. K. / Lindsay, C. M. et al. | 2015
-
Erratum: “The PtAl− and PtAl2− anions: Theoretical and photoelectron spectroscopic characterization” [J. Chem. Phys. 140, 164316 (2014)]Zhang, Xinxing / Ganteför, Gerd / Bowen, Kit H. / Alexandrova, Anastassia N. et al. | 2015
-
A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition statesNguyen, Trong-Nghia / Putikam, Raghunath / Lin, M. C. et al. | 2015
-
Dependence of FRET efficiency on distance in single donor-acceptor pairsOsad’ko, I. S. et al. | 2015
-
Weak links between fast mobility and local structure in molecular and atomic liquidsBernini, S. / Puosi, F. / Leporini, D. et al. | 2015
-
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital methodNakata, Hiroya / Fedorov, Dmitri G. / Zahariev, Federico / Schmidt, Michael W. / Kitaura, Kazuo / Gordon, Mark S. / Nakamura, Shinichiro / 中 田 浩 弥 / 守 美 都 舞 空 / 北 浦 和 夫 et al. | 2015
-
A transformed framework for dynamic correlation in multireference problemsSokolov, Alexander Yu. / Chan, Garnet Kin-Lic et al. | 2015
-
Thermal transport properties of halide solid solutions: Experiments vs equilibrium molecular dynamicsGheribi, Aïmen E. / Salanne, Mathieu / Chartrand, Patrice et al. | 2015
-
Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO moleculeOrnelas-Lizcano, J. C. / Guirado-López, R. A. et al. | 2015
-
Initial mechanisms for the decomposition of electronically excited energetic materials: 1,5′-BT, 5,5′-BT, and AzTTYuan, Bing / Yu, Zijun / Bernstein, Elliot R. et al. | 2015
-
Effective binary theory of multi-component nucleationKalikmanov, V. I. et al. | 2015
-
Communication: Improved pair approximations in local coupled-cluster methodsSchwilk, Max / Usvyat, Denis / Werner, Hans-Joachim et al. | 2015
-
Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluidsGhatage, Dhairyashil / Tomar, Gaurav / Shukla, Ratnesh K. et al. | 2015
-
A first-principles study of Pt thin films on SrTiO3(100): Support effects on CO adsorptionYuk, Simuck F. / Asthagiri, Aravind et al. | 2015
-
Excluded volume effects in compressed polymer brushes: A density functional theoryChen, Cangyi / Tang, Ping / Qiu, Feng / Shi, An-Chang et al. | 2015
-
Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulationMoucka, Filip / Bratko, Dusan / Luzar, Alenka et al. | 2015
-
How does a flexible chain of active particles swell?Kaiser, Andreas / Babel, Sonja / ten Hagen, Borge / von Ferber, Christian / Löwen, Hartmut et al. | 2015
-
Erratum: “Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations” [J. Chem. Phys. 140, 104105 (2014)]Kubas, Adam / Hoffmann, Felix / Heck, Alexander / Oberhofer, Harald / Elstner, Marcus / Blumberger, Jochen et al. | 2015
-
Surveying the free energy landscapes of continuum models: Application to soft matter systemsKusumaatmaja, Halim et al. | 2015
-
Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculationsSalazar, J. M. / Weber, G. / Simon, J. M. / Bezverkhyy, I. / Bellat, J. P. et al. | 2015
-
Regulating block copolymer phases via selective homopolymersYang, Shuang / Lei, Zhen / Hu, Nan / Chen, Er-Qiang / Shi, An-Chang et al. | 2015
-
Three-body fragmentation of CO2 driven by intense laser pulsesWu, Chengyin / Wu, Cong / Fan, Yameng / Xie, Xiguo / Wang, Peng / Deng, Yongkai / Liu, Yunquan / Gong, Qihuang et al. | 2015
-
Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)de Oliveira, Marcos / Wiegand, Thomas / Elmer, Lisa-Maria / Sajid, Muhammad / Kehr, Gerald / Erker, Gerhard / Magon, Claudio José / Eckert, Hellmut et al. | 2015
-
Urea and deuterium mixtures at high pressuresDonnelly, M. / Bull, C. L. / Husband, R. J. / Frantzana, A. D. / Klotz, S. / Loveday, J. S. et al. | 2015
-
Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structuresTandy, P. / Yu, Ming / Leahy, C. / Jayanthi, C. S. / Wu, S. Y. et al. | 2015
-
Photoelectron imaging and photodissociation of ozonide in O3− ⋅ (O2)n (n = 1-4) clustersMann, Jennifer E. / Troyer, Mary E. / Jarrold, Caroline Chick et al. | 2015
-
DNA-binding protein searches for its target: Non-monotonic dependence of the search time on the density of roadblocks bound on the DNA chainLiu, Lin / Luo, Kaifu et al. | 2015
-
Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2OZhou, Linsen et al. | 2015
-
Effects of the internal friction and the solvent quality on the dynamics of a polymer chain closureYu, Wancheng / Luo, Kaifu et al. | 2015