Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules (English)
National licence
- New search for: Starcke, Jan Hendrik
- New search for: Wormit, Michael
- New search for: Dreuw, Andreas
- New search for: Starcke, Jan Hendrik
- New search for: Wormit, Michael
- New search for: Dreuw, Andreas
In:
The Journal of Chemical Physics
;
130
, 2
;
024104-
;
2009
- Article (Journal) / Electronic Resource
-
Title:Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules
-
Contributors:
-
Published in:The Journal of Chemical Physics ; 130, 2 ; 024104-
-
Publisher:
- New search for: American Institute of Physics
-
Publication date:2009-01-14
-
Size:10 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 130, Issue 2
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.
- 021101
-
Self-diffusion coefficient in smoothed dissipative particle dynamicsLitvinov, Sergey / Ellero, Marco / Hu, Xiangyu / Adams, Nikolaus A. et al. | 2009
- 024101
-
The self-referential method for linear rigid bodies: Application to hard and Lennard-Jones dumbbellsSweatman, Martin B. / Atamas, Alexander / Leyssale, Jean-Marc et al. | 2009
- 024102
-
Solving non-Born–Oppenheimer Schro¨dinger equation for hydrogen molecular ion and its isotopomers using the free complement methodHijikata, Yuh / Nakashima, Hiroyuki / Nakatsuji, Hiroshi et al. | 2009
- 024103
-
Moving least-squares enhanced Shepard interpolation for the fast marching and string methodsBurger, Steven K. / Liu, Yuli / Sarkar, Utpal / Ayers, Paul W. et al. | 2009
- 024104
-
Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large moleculesStarcke, Jan Hendrik / Wormit, Michael / Dreuw, Andreas et al. | 2009
- 024105
-
Efficient global representations of potential energy functions: Trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanicsTishchenko, Oksana / Truhlar, Donald G. et al. | 2009
- 024106
-
Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H+CH4⇌H2+CH3Banks, Simon T. / Clary, David C. et al. | 2009
- 24107
-
Efficient sampling for emph TYPE="1">ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surfaceNakayama, Akira et al. | 2009
- 024107
-
Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surfaceNakayama, Akira / Seki, Nanami / Taketsugu, Tetsuya et al. | 2009
- 024108
-
Time evolution of dynamic propensity in a model glass former: The interplay between structure and dynamicsFris, J. A. Rodriguez / Alarco´n, L. M. / Appignanesi, G. A. et al. | 2009
- 024109
-
Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory levelBast, Radovan / Saue, Trond / Henriksson, Johan / Norman, Patrick et al. | 2009
- 024301
-
A theoretical study of linear beryllium chains: Full configuration interactionVetere, Valentina / Monari, Antonio / Scemama, Anthony / Bendazzoli, Gian Luigi / Evangelisti, Stefano et al. | 2009
- 024302
-
Biradicalic excited states of zwitterionic phenol-ammonia clustersCarrera, A. / Nielsen, I. B. / C¸arc¸abal, P. / Dedonder, C. / Broquier, M. / Jouvet, C. / Domcke, W. / Sobolewski, A. L. et al. | 2009
- 024303
-
A study of the ground and excited states of Al3 and Al3−. I. 488 nm anion photoelectron spectrumVillalta, Peter W. / Leopold, Doreen G. et al. | 2009
- 24304
-
A study of the ground and excited states of Al3 and Al3sup ARRANGE="STAGGER">-. II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energyMiller, Stephen R. et al. | 2009
- 024304
-
A study of the ground and excited states of Al3 and Al3−. II. Computational analysis of the 488 nm anion photoelectron spectrum and a reconsideration of the Al3 bond dissociation energyMiller, Stephen R. / Schultz, Nathan E. / Truhlar, Donald G. / Leopold, Doreen G. et al. | 2009
- 024305
-
Regular vibrational state progressions at the dissociation limit of SCCl2Chowdary, Praveen D. / Gruebele, Martin et al. | 2009
- 024306
-
Penning ionization electron spectra of pyrene, chrysene, and coronene in collision with metastable He(2 3S) atoms in the gas phaseYamakita, Yoshihiro / Yamauchi, Masayo / Ohno, Koichi et al. | 2009
- 024307
-
Adiabatic invariance along the reaction coordinateLorquet, J. C. et al. | 2009
- 024308
-
Ab initio study of stoichiometric gallium phosphide clustersKamal, C. / Ghanty, Tapan K. / Banerjee, Arup / Chakrabarti, Aparna et al. | 2009
- 24308
-
emph TYPE="1">Ab initio study of stoichiometric gallium phosphide clustersKamal, C. et al. | 2009
- 024309
-
On the ultraviolet photofragmentation of CH3Xe+Alekseyev, Aleksey B. / Liebermann, Heinz-Peter / Buenker, Robert J. et al. | 2009
- 024310
-
Few-cycle laser pulses to obtain spatial separation of OHF− dissociation productsElghobashi-Meinhardt, Nadia / Gonza´lez, Leticia / Barth, Ingo / Seideman, Tamar et al. | 2009
- 024501
-
Quasiequilibrium states in thermotropic liquid crystals studied by multiple-quantum NMRBuljubasich, L. / Monti, G. A. / Acosta, R. H. / Bonin, C. J. / Gonza´lez, C. E. / Zamar, R. C. et al. | 2009
- 024502
-
A first principles investigation of water dipole moment in a defective continuous hydrogen bond networkScipioni, Roberto / Schmidt, Diedrich A. / Boero, Mauro et al. | 2009
- 024503
-
Self-diffusion coefficient of two-center Lennard-Jones fluids: Molecular simulations and free volume theoryNasrabad, Afshin Eskandari et al. | 2009
- 024504
-
Preferential solvation of spherical ions in binary DMSO/benzene mixturesBasilevsky, Mikhail / Odinokov, Alexey / Nikitina, Ekaterina / Grigoriev, Fedor / Petrov, Nikolai / Alfimov, Mikhail et al. | 2009
- 024505
-
Advanced dielectric continuum model of preferential solvationBasilevsky, Mikhail / Odinokov, Alexey / Nikitina, Ekaterina / Grigoriev, Fedor / Petrov, Nikolai / Alfimov, Mikhail et al. | 2009
- 024506
-
Deuteron spectra, spin-lattice relaxation, and stimulated echoes in ice IIScheuermann, M. / Geil, B. / Lo¨w, F. / Fujara, F. et al. | 2009
- 024507
-
Experimental and computational studies on collective hydrogen dynamics in ammonia borane: Incoherent inelastic neutron scatteringKathmann, Shawn M. / Parvanov, Vencislav / Schenter, Gregory K. / Stowe, Ashley C. / Daemen, Luc L. / Hartl, Monika / Linehan, John / Hess, Nancy J. / Karkamkar, Abhi / Autrey, Tom et al. | 2009
- 024508
-
Melting of defective Cu with stacking faultsHan, Li-Bo / An, Qi / Fu, Rong-Shan / Zheng, Lianqing / Luo, Sheng-Nian et al. | 2009
- 024509
-
Optimized equation of the state of the square-well fluid of variable range based on a fourth-order free-energy expansionEspi´ndola-Heredia, Rodolfo / del Ri´o, Fernando / Malijevsky, Anatol et al. | 2009
- 024510
-
Probing the strength of the system-bath interaction by three-pulse photon echoesChristensson, N. / Dietzek, B. / Yartsev, A. / Pullerits, T. et al. | 2009
- 024511
-
Solute migration caused by excited state absorptionsChang, Che-Kai / Li, Yi-Ci / Chen, Chen-Wei / Lee, Li-Shu / Tang, Jaw-Luen / Wang, Chi-Chen / Leu, Chang-Chi / Wei, Tai-Huei / Huang, Tzer-Hsiang / Song, Yinglin et al. | 2009
- 024512
-
Ion-size effect at the surface of a silica hydrosolTikhonov, Aleksey M. et al. | 2009
- 024701
-
Structural and electronic properties of identical-sized Zn nanoclusters grown on Si(111)-(7×7) surfacesZhou, Changjie / Xue, Qikun / Jia, Jinfeng / Zhan, Huahan / Kang, Junyong et al. | 2009
- 024702
-
Understanding rubber friction in the presence of water using sum-frequency generation spectroscopyNanjundiah, Kumar / Hsu, Ping Yuan / Dhinojwala, Ali et al. | 2009
- 024703
-
Curvature dependence of the electrolytic liquid-liquid interfacial tensionBier, Markus / de Graaf, Joost / Zwanikken, Jos / van Roij, Rene´ et al. | 2009
- 024704
-
Charge transfer rates in organic semiconductors beyond first-order perturbation: From weak to strong coupling regimesNan, Guangjun / Wang, Linjun / Yang, Xiaodi / Shuai, Zhigang / Zhao, Yi et al. | 2009
- 24705
-
Adenine monolayers on the Au(111) surface: Structure identification by scanning tunneling microscopy experiment and emph TYPE="1">ab initio calculationsLukas, Maya et al. | 2009
- 024705
-
Adenine monolayers on the Au(111) surface: Structure identification by scanning tunneling microscopy experiment and ab initio calculationsLukas, Maya / Kelly, Ross E. A. / Kantorovich, Lev N. / Otero, Roberto / Xu, Wei / Laegsgaard, Erik / Stensgaard, Ivan / Besenbacher, Flemming et al. | 2009
- 024706
-
Theory of antibunching of photon emission ISeki, Kazuhiko / Tachiya, M. et al. | 2009
- 024901
-
The driving force of channel formation in triheteropolymers confined in nanocylindrical tubesChen, Houyang / Ruckenstein, Eli et al. | 2009
- 024902
-
Bifurcations in spiral tip dynamics induced by natural convection in the Belousov–Zhabotinsky reactionBudroni, Marcello Antonio / Masia, Marco / Rustici, Mauro / Marchettini, Nadia / Volpert, Vitaly et al. | 2009
- 024903
-
Cole–Davidson dynamics of simple chain modelsDotson, Taylor C. / Budzien, Joanne / McCoy, John D. / Adolf, Douglas B. et al. | 2009
- 024904
-
Phase behavior of polyelectrolyte solutions with saltLee, Chi-Lun / Muthukumar, Murugappan et al. | 2009
- 024905
-
Methane-water clusters under pressure: Are clathrate cages optimal clusters?Hartke, Bernd et al. | 2009
- 025101
-
Kinetic models for the coordinated stepping of cytoplasmic dyneinTsygankov, Denis / Serohijos, Adrian W. R. / Dokholyan, Nikolay V. / Elston, Timothy C. et al. | 2009
- 025102
-
Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. I. Five-coordinate ferrous iron porphyrin modelZhang, Yong / Fujisaki, Hiroshi / Straub, John E. et al. | 2009
- 025103
-
Single polymer confinement in a tube: Correlation between structure and dynamicsKalb, Joshua / Chakraborty, Bulbul et al. | 2009
- 29901
-
Erratum: "Explicitly correlated coupled cluster F12 theory with single and double excitations" [J. Chem. Phys. emph TYPE="3">128, 174103 (2008)]Noga, Jozef et al. | 2009
- 029901
-
Erratum: “Explicitly correlated coupled cluster F12 theory with single and double excitations” [J. Chem. Phys. 128, 174103 (2008)]Noga, Jozef / Kedzˇuch, Stanislav / Sˇimunek, Ja´n / Ten-no, Seiichiro et al. | 2009
- 29902
-
Publisher's Note: "Raman-scattering elucidation of the giant isotope effect in hydrogen-ion blistering of silicon" [J. Chem. Phys. emph TYPE="3">121, 7973 (2004)]Moutanabbir, O. et al. | 2009
- 029902
-
Publisher’s Note: “Raman-scattering elucidation of the giant isotope effect in hydrogen-ion blistering of silicon” [J. Chem. Phys. 121, 7973 (2004)]Moutanabbir, O. / Terreault, B. et al. | 2009