Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn–Sham density functional algorithms (English)
- New search for: Brown, Shawn T.
- New search for: Brown, Shawn T.
- New search for: Füsti-Molnár, Lászlo
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In:
Chemical physics letters
;
418
, 4-6
; 490-495
;
2006
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ISSN:
- Article (Journal) / Print
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Title:Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn–Sham density functional algorithms
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Contributors:
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Published in:Chemical physics letters ; 418, 4-6 ; 490-495
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Publisher:
- New search for: North-Holland Publ. Co.
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Place of publication:Amsterdam
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Publication date:2006
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
- New search for: 535/3610
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Keywords:
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Classification:
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Source:
Table of contents – Volume 418, Issue 4-6
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.
- 297
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Theoretical study for (BN)10 isomers and (BN)nC20−2n ring structuresXu, Shu-Hong / Zhang, Ming-Yu / Zhao, Yuan-Yuan / Chen, Bao-Guo / Zhang, Jian / Sun, Chia-Chung et al. | 2005
- 302
-
Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm)2 (PyIm=2(2′-pyridine)-imidazole) in excited stateKan, Y.H. / Yang, G.C. / Yang, S.Y. / Zhang, M. / Lan, Y.Q. / Su, Z.M. et al. | 2005
- 307
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A 35-fs time-resolved absorption study of all-trans retinal in a nonpolar solvent: Ultrafast photophysics revisitedIshii, Kunihiko / Takeuchi, Satoshi / Tahara, Tahei et al. | 2005
- 311
-
The lowest-lying doublet electronic states of CoC – A theoretical studyBorin, Antonio Carlos / Gobbo, Joao Paulo / Roos, Björn O. et al. | 2005
- 317
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Dynamics of dopant product formation in the nanosecond irradiation of doped PMMA at 248 and 193nm: Temporal evolution of temperature and viscosityBounos, Giannis / Athanassiou, Athanassia / Anglos, Demetrios / Georgiou, Savas et al. | 2005
- 323
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Infrared spectra of the H2O–Kr and H2O–Xe complexes in argon matricesHirabayashi, Shinichi / Yamada, Koichi M.T. et al. | 2005
- 328
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Vacuum ultraviolet photodissociation of SH radical at 121.6nmChen, Shiping / Zhou, Weidong / Zhang, Jingsong et al. | 2005
- 333
-
Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitalsValeev, Edward F. et al. | 2005
- 337
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On the use of theoretical tools in the study of photophysical properties of the new Eu(fod)3 complex with diphenbipydos Santos, Edjane R. / dos Santos, Marcos A.C. / Freire, Ricardo O. / Júnior, Severino A. / Barreto, Ledjane S. / de Mesquita, Maria E. et al. | 2005
- 342
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High pressure small-angle neutron scattering study of the aggregation state of b-lactoglobulin in water and in water-ethylene-glycol solutionsOrtore, Maria Grazia et al. | 2006
- 342
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High pressure small-angle neutron scattering study of the aggregation state of β-lactoglobulin in water and in water/ethylene-glycol solutionsOrtore, Maria Grazia / Spinozzi, Francesco / Carsughi, Flavio / Mariani, Paolo / Bonetti, Marco / Onori, Giuseppe et al. | 2005
- 347
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Relation between absorption and crystallinity of poly(3-hexylthiophene)/fullerene films for plastic solar cellsZhokhavets, Uladzimir / Erb, Tobias / Gobsch, Gerhard / Al-Ibrahim, Maher / Ambacher, Oliver et al. | 2005
- 351
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On combining molecular dynamics and stochastic dynamics simulations to compute reaction rates in liquids: Bond fission in HONO in liquid KrGuo, Yin / Thompson, Donald L. et al. | 2005
- 355
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Photophysical properties of gallium hydroxyl tetratolylporphyrin and 132-demethoxycarbonyl-(gallium hydroxyl)–methyl-pheophorbide aLitwinski, Christian / Tannert, Sebastian / Jesorka, Aldo / Katterle, Martin / Röder, Beate et al. | 2005
- 359
-
Efficient evaluation of the error vector in the direct inversion in the iterative subspace schemeKhaliullin, Rustam Z. / Head-Gordon, Martin / Bell, Alexis T. et al. | 2005
- 361
-
On the stability of dense versus cage-shaped water clusters: Quantum-chemical investigations of zero-point energies, free energies, basis-set effects and IR spectra of (H2O)12 and (H2O)20Lenz, Annika / Ojamäe, Lars et al. | 2005
- 368
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A density functional study on the effect of the zeolite cavity on its catalytic activity: The dehydrogenation and cracking reactions of isobutane over HZSM-5 and HY zeolitesMilas, Ivan / Chaer Nascimento, Marco Antonio et al. | 2005
- 373
-
Modeling enzymatic processes: A molecular simulation analysis of the origins of regioselectivityPieraccini, Stefano / Sironi, Maurizio / Colombo, Giorgio et al. | 2005
- 377
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Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethyleneZechmann, Gunther / Barbatti, Mario / Lischka, Hans / Pittner, Jiří / Bonačić-Koutecký, Vlasta et al. | 2005
- 377
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Multiple pathways in the photodynamics of a polar p-bond: A case study of silaethyleneZechmann, Gunther et al. | 2006
- 383
-
Reactivity of silicon carbonyl with ethyleneBelanzoni, P. / Giorgi, G. / Cerofolini, G.F. et al. | 2005
- 386
-
Relativistic density-functional study on the dehydrogenation reactivity of toward NH3Xia, Fei / Chen, Jian / Cao, Zexing et al. | 2005
- 386
-
Relativistic density-functional study on the dehydrogenation reactivity of toward NH3Xia, Fei et al. | 2006
- 386
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Relativistic density-functional study on the dehydrogenation reactivity of Formula Not Shown toward NH3Xia, F. / Chen, J. / Cao, Z. et al. | 2006
- 392
-
Isotropic–nematic transition in liquid crystals confined between rough wallsCheung, D.L. / Schmid, F. et al. | 2005
- 397
-
Photophysics and excited-state proton transfer of 2′-hydroxy-2-trans-styrylquinolineWang, Shun-Li / Yeh, Tzu-Wei / Ho, Tong-Ing et al. | 2005
- 402
-
Vibrational relaxation in ionic liquids and ionic liquid reverse micellesSando, Gerald M. / Dahl, Kevin / Owrutsky, Jeffrey C. et al. | 2005
- 408
-
Purification and characterization of double-wall carbon nanotubes synthesized by catalytic chemical vapor deposition on mesoporous silicaRamesh, P. / Okazaki, T. / Sugai, T. / Kimura, J. / Kishi, N. / Sato, K. / Ozeki, Y. / Shinohara, H. et al. | 2005
- 413
-
The interaction of X2 (X=F, Cl, and Br) with active sites of graphiteXu, Yi-Jun / Zhang, Yong-Fan / Li, Jun-Qian et al. | 2005
- 418
-
Dynamic polarizability calculation with fragment molecular orbital schemeMochizuki, Yuji / Ishikawa, Takeshi / Tanaka, Kiyoshi / Tokiwa, Hiroaki / Nakano, Tatsuya / Tanaka, Shigenori et al. | 2005
- 423
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Novel spin transition observed in two quasi-one-dimensional spin system based on [M(mnt)2]− monoanion compounds (M=Ni or Pt; mnt2−=maleonitriledithiolate)Ren, X.M. / Nishihara, S. / Akutagawa, T. / Noro, S. / Nakamura, T. / Fujita, W. / Awaga, K. et al. | 2005
- 428
-
Periodic Hartree–Fock study of the elasticity of pentaerythritol tetranitrateBrand, Holmann V. et al. | 2005
- 433
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The atomic-scale studies of the behavior of the crystal dissolution in a molten metalYu, Chang-Ho / Lin, Kwang-Lung et al. | 2005
- 437
-
Scalar relativistic correction to nucleus-independent chemical shifts of coinage-metal compounds: How does the pseudopotential approximation perform?Corminboeuf, Clémence et al. | 2005
- 442
-
Contribution of two-photon and excited state absorption in ‘axial-bonding’ type hybrid porphyrin arrays under resonant electronic excitationKiran, P. Prem / Reddy, D. Raghunath / Dharmadhikari, A.K. / Maiya, Bhaskar G. / Kumar, G. Ravindra / Rao, D. Narayana et al. | 2005
- 448
-
Time-resolved Fourier transform infrared emission spectroscopy of molecular ionCivis, S. et al. | 2006
- 448
-
Time-resolved Fourier transform infrared emission spectroscopy of Formula Not Shown molecular ionCiviš, S. / Kubát, P. / Nishida, S. / Kawaguchi, K. et al. | 2006
- 448
-
Time-resolved Fourier transform infrared emission spectroscopy of molecular ionCiviš, S. / Kubát, P. / Nishida, S. / Kawaguchi, K. et al. | 2005
- 454
-
Molecular dynamics of ethylene glycol adsorbed in NaX: NMR and broadband dielectric spectroscopy studiesErdem, Özlen F. / Michel, Dieter et al. | 2005
- 459
-
A highly correlated ab initio investigation of the temperature-dependent conformational analysis of cycloheptaneAnconi, Cleber P.A. / Nascimento, Clebio S. Jr. / Dos Santos, Hélio F. / De Almeida, Wagner B. et al. | 2005
- 467
-
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicalsPiecuch, Piotr / Włoch, Marta / Gour, Jeffrey R. / Kinal, Armagan et al. | 2005
- 475
-
Ab initio quantum chemical investigation of several isomers of anionic Si6Takahashi, Masae / Kawazoe, Yoshiyuki et al. | 2005
- 481
-
Variational path integral simulations using discretized coordinatesHinde, Robert J. et al. | 2005
- 485
-
A quasilinear RISM approach for the computation of solvation free energy of ionic speciesChuev, G.N. / Chiodo, S. / Erofeeva, S.E. / Fedorov, M.V. / Russo, N. / Sicilia, E. et al. | 2005
- 490
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Interpolation density values on a cartesian grid: Improving the efficiency of Lebedev based numerical integration in Kohn–Sham density functional algorithmsBrown, Shawn T. / Füsti-Molnár, László / Kong, Jing et al. | 2005
- 496
-
Torsional potential of π-conjugated molecules using the localized Hartree–Fock Kohn–Sham exchange potentialFabiano, E. / Della Sala, F. et al. | 2005
- 496
-
Torsional potential of p-conjugated molecules using the localized Hartree–Fock Kohn–Sham exchange potentialFabiano, E. et al. | 2006
- 502
-
GMX approximation for the linear E⊗ϵ Jahn–Teller effectMancini, Jay D. / Fessatidis, Vassilios / Bowen, Samuel P. et al. | 2005
- 506
-
Pseudocapacitive characteristic of lithium ion storage in hydrogen titanate nanotubesLi, Junrong / Tang, Zilong / Zhang, Zhongtai et al. | 2005
- 511
-
Ab initio surface hopping simulation on dissociative recombination of H3O+Kayanuma, Megumi / Taketsugu, Tetsuya / Ishii, Keisaku et al. | 2005
- 519
-
Rate constants of gas-phase reactions of trans-cyc-CF2CF2CHFCHF– and cyc-CF2CF2CH2CHCl– with OH radicals at 253–328KChen, L. / Mizukado, J. / Kutsuna, S. / Tokuhashi, K. / Sekiya, A. et al. | 2005
- 524
-
Diameter-dependent voltammetric properties of carbon nanotubesHu, Chenguo / Zhang, Yiyi / Bao, Gang / Zhang, Yuelan / Liu, Meilin / Wang, Zhong Lin et al. | 2005
- 530
-
Hydrogen bonding of DNA base pairs and information entropy: From molecular electron density perspectiveParthasarathi, R. / Subramanian, V. et al. | 2005
- 535
-
AFM imaging of wrapped multiwall carbon nanotube in DNATakahashi, H. / Numao, S. / Bandow, S. / Iijima, S. et al. | 2005
- 540
-
Three-dimensional real-space crystallography of MCM-48 mesoporous silica revealed by scanning transmission electron tomographyYates, Timothy J.V. / Thomas, John Meurig / Fernandez, Jose-Jesus / Terasaki, Osamu / Ryoo, Ryong / Midgley, Paul A. et al. | 2005
- 544
-
Diffusion and single molecule dynamics on biomolecular interface binding energy landscapeWang, Jin et al. | 2005
- 549
-
First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boronLau, Kah Chun / Pati, Ranjit / Pandey, Ravindra / Pineda, Andrew C. et al. | 2005
- 555
-
The vibronic effects in the excited 11Eu state of (CO)4 dianion in terms of time dependent (TD) density functional theory: The resonance and pre-resonance Raman studiesZazakowny, Piotr / Makowski, Marcin / Pawlikowski, Marek T. et al. | 2005
- 561
-
Protein transport through gold-coated, charged nanopores: Effects of applied voltageChun, Kyoung-Yong / Mafé, Salvador / Ramírez, Patricio / Stroeve, Pieter et al. | 2005
- 565
-
Comparison of trigonal B2O3 structures with high and low space-group symmetryIslam, Mazharul M. / Bredow, Thomas / Minot, Christian et al. | 2005
- 569
-
Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimerSerrano-Andrés, Luis / Merchán, Manuela et al. | 2005
- 576
-
Phase shift cavity ring down at low temperatures: Vibration–rotation overtone absorption of H–D (Δv=4) at 297 and 105KMoehnke, Craig J. / Lewis, Ernest K. / Lopez-Calvo, Alfredo / Manzanares, Carlos E. et al. | 2005
- 581
-
QCT calculations for the process N2(v)+N→N2(v′)+N in the whole vibrational rangeEsposito, F. / Capitelli, M. et al. | 2005
- 586
-
Hydrogen and ethanol sensors based on ZnO nanorods, nanowires and nanotubesRout, Chandra Sekhar / Hari Krishna, S. / Vivekchand, S.R.C. / Govindaraj, A. / Rao, C.N.R. et al. | 2005
- 591
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Author Index| 2005
- CO2
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Editorial Board| 2005