A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory (English)
National licence
- New search for: Richard, Ryan M.
- New search for: Herbert, John M.
- New search for: Richard, Ryan M.
- New search for: Herbert, John M.
In:
The Journal of Chemical Physics
;
137
, 6
;
064113-
;
2012
- Article (Journal) / Electronic Resource
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Title:A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
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Contributors:Richard, Ryan M. ( author ) / Herbert, John M. ( author )
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Published in:The Journal of Chemical Physics ; 137, 6 ; 064113-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2012-08-14
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Size:17 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 137, Issue 6
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.
- 064101
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Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representationNdome, Hameth / Eisfeld, Wolfgang et al. | 2012
- 064102
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Structure-based coarse-graining in liquid slabsJochum, Mara / Andrienko, Denis / Kremer, Kurt / Peter, Christine et al. | 2012
- 064103
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Dynamical hysteresis in a self-oscillating polymer gelDas, Debojyoti / Das, Moupriya / Ray, Deb Shankar et al. | 2012
- 064104
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Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ionsMao, Albert H. / Pappu, Rohit V. et al. | 2012
- 064105
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CO oxidation on Ir(111) surfaces under large non-Gaussian noiseCisternas, Jaime / Wehner, Stefan / Descalzi, Orazio et al. | 2012
- 064106
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Krylov subspace methods for computing hydrodynamic interactions in Brownian dynamics simulationsAndo, Tadashi / Chow, Edmond / Saad, Yousef / Skolnick, Jeffrey et al. | 2012
- 064107
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Contributions of the electronic spin and orbital current to the CoCl42− magnetic field probed in polarised neutron diffraction experimentsCassam-Chenai¨, Patrick / Jayatilaka, Dylan et al. | 2012
- 064108
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Using enveloping distribution sampling to compute the free enthalpy difference between right- and left-handed helices of a β-peptide in solutionLin, Zhixiong / Timmerscheidt, Tobias A. / van Gunsteren, Wilfred F. et al. | 2012
- 064109
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Excitation transfer induced spectral diffusion and the influence of structural spectral diffusionRosenfeld, Daniel E. / Fayer, Michael D. et al. | 2012
- 064110
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What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?Papajak, Ewa / Truhlar, Donald G. et al. | 2012
- 064111
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Time-dependent partitioning theory of the control of radiationless transitions in 24-mode pyrazineThanopulos, Ioannis / Li, Xuan / Brumer, Paul / Shapiro, Moshe et al. | 2012
- 064112
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Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivationChibotaru, L. F. / Ungur, L. et al. | 2012
- 064113
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A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theoryRichard, Ryan M. / Herbert, John M. et al. | 2012
- 064114
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Kinetic lattice Monte Carlo simulation of viscoelastic subdiffusionFritsch, Christian C. / Langowski, Jo¨rg et al. | 2012
- 064115
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Density functional theory for Yukawa fluidsHatlo, Marius M. / Banerjee, Priyanka / Forsman, Jan / Lue, Leo et al. | 2012
- 064116
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Computer simulation of the role of torsional flexibility on mass and momentum transport for a series of linear alkanesBraga, Carlos / Travis, Karl P. et al. | 2012
- 064117
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Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theoryHofmann, D. / Ku¨mmel, S. et al. | 2012
- 064118
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Variational properties of the discrete variable representation: Discrete variable representation via effective operatorsSzalay, Viktor / A´da´m, Pe´ter et al. | 2012
- 064301
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Feasibility of encoding Shor's algorithm into the motional states of an ion in the anharmonic trapWang, Lei / Babikov, Dmitri et al. | 2012
- 064302
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Influence of velocity effects on the shape of N2 (and air) broadened H2O lines revisited with classical molecular dynamics simulationsNgo, N. H. / Tran, H. / Gamache, R. R. / Bermejo, D. / Domenech, J.-L. et al. | 2012
- 064303
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Probing the spin multiplicity of gas-phase polycyclic aromatic hydrocarbons through their infrared emission spectrum: A theoretical studyFalvo, Cyril / Calvo, Florent / Parneix, Pascal et al. | 2012
- 064304
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Synchrotron FTIR spectroscopy of weak torsional bands: A case study of cis-methyl formateTudorie, M. / Ilyushin, V. / Auwera, J. Vander / Pirali, O. / Roy, P. / Huet, T. R. et al. | 2012
- 64305
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Ab inito MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl)Kurosaki, Yuzuru et al. | 2012
- 064305
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Ab initio MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl)Kurosaki, Yuzuru / Yokoyama, Keiichi et al. | 2012
- 064306
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Microwave spectrum, structure, tautomeric, and conformational composition of 4-vinylimidazoleGodfrey, Peter D. / Robertson, Evan G. et al. | 2012
- 064307
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Structures and magnetic properties of CrSin− (n = 3–12) clusters: Photoelectron spectroscopy and density functional calculationsKong, Xiangyu / Xu, Hong-Guang / Zheng, Weijun et al. | 2012
- 64307
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Structures and magnetic properties of CrSin- (nKong, Xiangyu et al. | 2012
- 064308
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High-spin organic molecules with dominant spin-orbit contribution and unprecedentedly large magnetic anisotropyMisochko, Eugenii Ya. / Akimov, Alexander V. / Masitov, Artem A. / Korchagin, Denis V. / Yakushchenko, Igor K. / Chapyshev, Sergei V. et al. | 2012
- 064309
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FTIR investigation of the O–H···Xe interaction in simple carboxylic acids in solid xenonIldiz, Gulce Ogruc / Nunes, Cla´udio M. / Kus¸, Nihal / Fausto, Rui et al. | 2012
- 064310
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Investigation of dissociative electron attachment to 2′-deoxycytidine-3′-monophosphate using DFT method and time dependent wave packet approachBhowmick, Somnath / B, Renjith / Mishra, Manoj K. / Sarma, Manabendra et al. | 2012
- 064311
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Stereo correlated dynamics in the energy transfer process of aligned N2 (A 3Σu+) + oriented NO (X 2Π, Ω = 1/2) → NO (A 2Σ+) + N2 (X 1Σg+)Ohoyama, H. / Maruyama, S. et al. | 2012
- 64311
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Stereo correlated dynamics in the energy transfer process of aligned N2 (A 3u+) + oriented NO (X 2,Ohoyama, H. et al. | 2012
- 064312
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Absolute cross sections for electron scattering from furanMaljkovic´, J. B. / Blanco, F. / Cˇuri´k, R. / Garci´a, G. / Marinkovic´, B. P. / Milosavljevic´, A. R. et al. | 2012
- 064313
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Explicitly correlated Gaussian calculations of the 2D Rydberg states of the boron atomSharkey, Keeper L. / Bubin, Sergiy / Adamowicz, Ludwik et al. | 2012
- 064314
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Photodissociation dynamics of benzyl alcohol at 193 nmDyakov, Yuri A. / Hsu, Wen Hsin / Ni, Chi-Kung / Tsai, Wan-Chen / Hu, Wei-Ping et al. | 2012
- 064315
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Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO2Cl42−Dau, Phuong Diem / Su, Jing / Liu, Hong-Tao / Huang, Dao-Ling / Li, Jun / Wang, Lai-Sheng et al. | 2012
- 064316
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Nanoparticle collisions in the gas phase in the presence of singular contact potentialsOuyang, Hui / Gopalakrishnan, Ranganathan / Hogan, Christopher J. et al. | 2012
- 064317
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Femtosecond evolution of the pyrrole molecule excited in the near part of its UV spectrumMontero, Rau´l / Peralta Conde, A´lvaro / Ovejas, Virginia / Ferna´ndez-Ferna´ndez, Marta / Castan˜o, Fernando / Va´zquez de Aldana, Javier R. / Longarte, Asier et al. | 2012
- 064318
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Photoelectron velocity-map imaging signature of structural evolution of silver-doped lead Zintl anionsXie, Hua / Qin, Zhengbo / Wu, Xia / Tang, Zichao / Jiang, Ling et al. | 2012
- 064319
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Computational study of hydrogen-bonded complexes of HOCO with acids: HOCO&cellip;HCOOH, HOCO&cellip;H2SO4, and HOCO&cellip;H2CO3Hazra, Montu K. / Francisco, Joseph S. / Sinha, Amitabha et al. | 2012
- 064320
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Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levelsSuarez, J. / Huarte-Larran˜aga, F. et al. | 2012
- 064501
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The new insight into dynamic crossover in glass forming liquids from the apparent enthalpy analysisMartinez-Garcia, Julio Cesar / Martinez-Garcia, Jorge / Rzoska, Sylwester J. / Hulliger, Ju¨rg et al. | 2012
- 064502
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Modulated structure and molecular dissociation of solid chlorine at high pressuresLi, Peifang / Gao, Guoying / Ma, Yanming et al. | 2012
- 064503
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A one-dimensional model with water-like anomalies and two phase transitionsHeckmann, Lotta / Drossel, Barbara et al. | 2012
- 064504
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The phase diagram of ammonium nitrateChellappa, Raja S. / Dattelbaum, Dana M. / Velisavljevic, Nenad / Sheffield, Stephen et al. | 2012
- 064505
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Ultrafast excited state dynamics of spirilloxanthin in solution and bound to core antenna complexes: Identification of the S* and T1 statesKosumi, Daisuke / Maruta, Satoshi / Horibe, Tomoko / Nagaoka, Yuya / Fujii, Ritsuko / Sugisaki, Mitsuru / Cogdell, Richard J. / Hashimoto, Hideki et al. | 2012
- 064506
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High pressure ionic and molecular crystals of ammonia monohydrate within density functional theoryGriffiths, Gareth I.G. / Misquitta, Alston J. / Fortes, A. Dominic / Pickard, Chris J. / Needs, Richard J. et al. | 2012
- 064507
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Melting and dissociation of ammonia at high pressure and high temperatureOjwang, J. G. O. / Stewart McWilliams, R. / Ke, Xuezhi / Goncharov, Alexander F. et al. | 2012
- 064508
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Shear and dielectric responses of propylene carbonate, tripropylene glycol, and a mixture of two secondary amidesGainaru, Catalin / Hecksher, Tina / Olsen, Niels Boye / Bo¨hmer, Roland / Dyre, Jeppe C. et al. | 2012
- 064509
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Probing the mobility of supercooled liquid 3-methylpentane at temperatures near the glass transition using rare gas permeationMatthiesen, Jesper / Scott Smith, R. / Kay, Bruce D. et al. | 2012
- 064701
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Mass accommodation mechanism of water through monolayer films at water/vapor interfaceSakaguchi, Suguru / Morita, Akihiro et al. | 2012
- 064702
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Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potentialWiebke, Jonas / Pahl, Elke / Schwerdtfeger, Peter et al. | 2012
- 064703
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Asymmetric orientation of toluene molecules at oil-silica interfacesLedyastuti, Mia / Liang, Yunfeng / Kunieda, Makoto / Matsuoka, Toshifumi et al. | 2012
- 064704
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Formation of metastable structures by phase separation triggered by initial composition gradients in thin filmsJaiswal, Prabhat K. / Binder, Kurt / Puri, Sanjay et al. | 2012
- 064705
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On the determination of absolute vibrational excitation probabilities in molecule-surface scattering: Case study of NO on Au(111)Cooper, Russell / Li, Zhisheng / Golibrzuch, Kai / Bartels, Christof / Rahinov, Igor / Auerbach, Daniel J. / Wodtke, Alec M. et al. | 2012
- 064706
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Solvated calcium ions in charged silica nanoporesBonnaud, Patrick A. / Coasne, Benoı⁁t / Pellenq, Roland J.-M. et al. | 2012
- 064707
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Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamicsMuzas, A. S. / Juaristi, J. I. / Alducin, M. / Muin˜o, R. Di´ez / Kroes, G. J. / Di´az, C. et al. | 2012
- 064708
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General solution to the electric double layer with discrete interfacial chargesVangaveti, S. / Travesset, A. et al. | 2012
- 064709
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Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)Quintas-Sa´nchez, E. / Larre´garay, P. / Crespos, C. / Martin-Gondre, L. / Rubayo-Soneira, J. / Rayez, J.-C. et al. | 2012
- 064901
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The one-dimensional Coulomb lattice fluid capacitorDe´mery, Vincent / Dean, David S. / Hammant, Thomas C. / Horgan, Ronald R. / Podgornik, Rudolf et al. | 2012
- 064902
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Molecular dynamics and neutron scattering study of the dependence of polyelectrolyte dendrimer conformation on counterion behaviorWu, Bin / Chen, Wei-Ren / Egami, Takeshi / Li, Xin / Liu, Yun / Wang, Yongmei / Do, Changwoo / Porcar, Lionel / Hong, Kunlun / Liu, Li et al. | 2012
- 064903
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Optimized Wang-Landau sampling of lattice polymers: Ground state search and folding thermodynamics of HP model proteinsWu¨st, Thomas / Landau, David P. et al. | 2012
- 064904
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Translocation of a heterogeneous polymerMirigian, Stephen / Wang, Yanbo / Muthukumar, Murugappan et al. | 2012
- 064905
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Structure and anomalous solubility for hard spheres in an associating lattice gas modelSzortyka, Marcia M. / Girardi, Mauricio / Henriques, Vera B. / Barbosa, Marcia C. et al. | 2012
- 064906
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Theory of supramolecular co-polymerization in a two-component systemJabbari-Farouji, S. / van der Schoot, Paul et al. | 2012
- 064907
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Surface instabilities of minority chains in dense polymer brushes: A comparison of density functional theory and quasi-off-lattice self-consistent field theoryEgorov, S. A. / Romeis, D. / Sommer, J.-U. et al. | 2012
- 065101
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Excited state dynamics in photosynthetic reaction center and light harvesting complex 1Stru¨mpfer, Johan / Schulten, Klaus et al. | 2012
- 065102
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The potential and flux landscape theory of evolutionZhang, Feng / Xu, Li / Zhang, Kun / Wang, Erkang / Wang, Jin et al. | 2012
- 065103
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Glycine phases formed from frozen aqueous solutions: RevisitedSurovtsev, N. V. / Adichtchev, S. V. / Malinovsky, V. K. / Ogienko, A. G. / Drebushchak, V. A. / Manakov, A. Yu. / Ancharov, A. I. / Yunoshev, A. S. / Boldyreva, E. V. et al. | 2012
- 066101
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Note: Aris-Taylor dispersion from single-particle point of viewBerezhkovskii, Alexander M. et al. | 2012
- 069901
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Erratum: “Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: Development and applications” [J. Chem. Phys. 136, 164104 (2012)]Das, Sanghamitra / Pathak, Shubhrodeep / Datta, Dipayan / Mukherjee, Debashis et al. | 2012
- 069902
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Erratum: “Azide–water intermolecular coupling measured by two-color two-dimensional infrared spectroscopy” [J. Chem. Phys. 136, 224503 (2012)]Borek, Joanna / Perakis, Fivos / Kla¨si, Felix / Garrett-Roe, Sean / Hamm, Peter et al. | 2012