Localizing normal modes in large molecules (English)
Free access
- New search for: Jacob, Christoph R.
- New search for: Reiher, Markus
- New search for: Jacob, Christoph R.
- New search for: Reiher, Markus
In:
The Journal of Chemical Physics
;
130
, 8
;
084106-
;
2009
- Article (Journal) / Electronic Resource
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Title:Localizing normal modes in large molecules
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Contributors:Jacob, Christoph R. ( author ) / Reiher, Markus ( author )
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Published in:The Journal of Chemical Physics ; 130, 8 ; 084106-
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Publisher:
- New search for: American Institute of Physics
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Publication date:2009-02-28
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Size:15 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 130, Issue 8
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.
- 80201
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Announcement: Multimedia capability added to emph TYPE="1">The Journal of Chemical PhysicsCassar, Mark M. et al. | 2009
- 080201
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Announcement: Multimedia capability added to The Journal of Chemical PhysicsCassar, Mark M. et al. | 2009
- 081101
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In the pursuit of small “red shift” of C–H stretching vibrational frequency of C–H&cellip;π interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental resultsDinadayalane, T. C. / Leszczynski, Jerzy et al. | 2009
- 081102
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Resampling improves the efficiency of a “fast-switch” equilibrium sampling protocolLyman, Edward / Zuckerman, Daniel M. et al. | 2009
- 081103
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Rotor in a cage: Infrared spectroscopy of an endohedral hydrogen-fullerene complexMamone, S. / Ge, Min / Hu¨vonen, D. / Nagel, U. / Danquigny, A. / Cuda, F. / Grossel, M. C. / Murata, Y. / Komatsu, K. / Levitt, M. H. et al. | 2009
- 081104
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Ideal dipole approximation fails to predict electronic coupling and energy transfer between semiconducting single-wall carbon nanotubesWong, Cathy Y. / Curutchet, Carles / Tretiak, Sergei / Scholes, Gregory D. et al. | 2009
- 081105
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Long-range-corrected hybrids including random phase approximation correlationJanesko, Benjamin G. / Henderson, Thomas M. / Scuseria, Gustavo E. et al. | 2009
- 084101
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The perfect quadruples model for electron correlation in a valence active spaceParkhill, John A. / Lawler, Keith / Head-Gordon, Martin et al. | 2009
- 084102
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Relativistic two-component geometric approximation of the electron-positron contribution to magnetic properties in terms of Breit–Pauli spinorsZaccari, Daniel / Melo, Juan I. / Ruiz de Azu´a, Marti´n C. / Giribet, Claudia G. et al. | 2009
- 084103
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Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond modelSmall, David W. / Head-Gordon, Martin et al. | 2009
- 084104
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Derivation of the dispersion energy as an explicit density- and exchange-hole functionalHeßelmann, Andreas et al. | 2009
- 084105
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Efficient hierarchical Liouville space propagator to quantum dissipative dynamicsShi, Qiang / Chen, Liping / Nan, Guangjun / Xu, Rui-Xue / Yan, YiJing et al. | 2009
- 084106
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Localizing normal modes in large moleculesJacob, Christoph R. / Reiher, Markus et al. | 2009
- 084107
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Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approachGhysels, A. / Van Neck, D. / Brooks, B. R. / Van Speybroeck, V. / Waroquier, M. et al. | 2009
- 084108
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On possible simplifications in the theoretical description of gas phase atomic cluster dissociationMella, Massimo et al. | 2009
- 084109
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Theoretical characterization of electronic states in interacting chemical systemsAmadei, Andrea / D’Alessandro, Maira / D’Abramo, Marco / Aschi, Massimiliano et al. | 2009
- 084110
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Do independent-particle-model broken-symmetry solutions contain more physics than the symmetry-adapted ones? The case of homonuclear diatomicsLi, Xiangzhu / Paldus, Josef et al. | 2009
- 084111
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On reversible bonding of hydrogen molecules on platinum clustersSzarek, Paweł / Urakami, Kousuke / Zhou, Chenggang / Cheng, Hansong / Tachibana, Akitomo et al. | 2009
- 084112
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Generating functionals based formulation of the method of moments of coupled cluster equationsKowalski, Karol / Fan, Peng-Dong et al. | 2009
- 084113
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Orbital representation of kinetic energy pressureFakhraee, S. / Azami, S. M. et al. | 2009
- 084114
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Spectral difference methods in bound state calculationsMorgan, Dean / Meijer, Anthony J. H. M. / Doyle, Richard J. et al. | 2009
- 84301
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Accurate emph TYPE="1">ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reactionCzako´, Ga´bor et al. | 2009
- 084301
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Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reactionCzako´, Ga´bor / Shepler, Benjamin C. / Braams, Bastiaan J. / Bowman, Joel M. et al. | 2009
- 084302
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Core ionization of Na+ microsolvated in water and ammoniaKryzhevoi, Nikolai V. / Cederbaum, Lorenz S. et al. | 2009
- 084303
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Generation of protosnowflakes in supersonic flowBartell, Lawrence S. / Lennon, Paul J. et al. | 2009
- 084304
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Production of singlet oxygen atoms by photodissociation of oxywaterFranz, Jan / Francisco, Joseph S. / Peyerimhoff, Sigrid D. et al. | 2009
- 084501
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Electronic structure of liquid water from polarization-dependent two-photon absorption spectroscopyElles, Christopher G. / Rivera, Christopher A. / Zhang, Yuyuan / Pieniazek, Piotr A. / Bradforth, Stephen E. et al. | 2009
- 084502
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Crystallization kinetics of polydisperse hard-sphere-like microgel colloids: Ripening dominated crystal growth above meltingIacopini, Sara / Palberg, Thomas / Scho¨pe, Hans Joachim et al. | 2009
- 084503
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Structure and short-time dynamics in suspensions of charged silica spheres in the entire fluid regimeGapinski, J. / Patkowski, A. / Banchio, A. J. / Buitenhuis, J. / Holmqvist, P. / Lettinga, M. P. / Meier, G. / Na¨gele, G. et al. | 2009
- 084504
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Fast acquisition of high-resolution NMR spectra in inhomogeneous fields via intermolecular double-quantum coherencesChen, Zhong / Cai, Shuhui / Chen, Zhiwei / Zhong, Jianhui et al. | 2009
- 084701
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Effects of chlorine and oxygen coverage on the structure of the Au(111) surfaceBaker, Thomas A. / Friend, Cynthia M. / Kaxiras, Efthimios et al. | 2009
- 084702
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Experimental and theoretical study of CO collisions with CH3- and CF3-terminated self-assembled monolayersAlexander, William A. / Morris, John R. / Troya, Diego et al. | 2009
- 084703
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Exploring hysteresis and energy dissipation in single-molecule force spectroscopyTshiprut, Zion / Urbakh, Michael et al. | 2009
- 084704
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Effects of external global noise on the catalytic CO oxidation on Pt(110)Bodega, P. S. / Alonso, S. / Rotermund, H. H. et al. | 2009
- 084705
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Spectra of conjugated polymer aggregates: Symmetry of the interchain dressed statesBanerjee, Kinshuk / Gangopadhyay, Gautam et al. | 2009
- 084706
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Influence of a dielectric layer on photon emission induced by a scanning tunneling microscopeTao, X. / Dong, Z. C. / Yang, J. L. / Luo, Y. / Hou, J. G. / Aizpurua, J. et al. | 2009
- 084707
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Optical emission of biaxial ZnO–ZnS nanoribbon heterostructuresMurphy, M. W. / Zhou, X. T. / Ko, J. Y. P. / Zhou, J. G. / Heigl, F. / Sham, T. K. et al. | 2009
- 084708
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Influence of temperature and illumination on surface barrier of individual ZnO nanowiresLiao, Zhi-Min / Hou, Chong / Zhou, Yang-Bo / Xu, Jun / Zhang, Jing-Min / Yu, Da-Peng et al. | 2009
- 084901
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Origin of the low-energy emission band in epitaxially grown para-sexiphenyl nanocrystallitesKadashchuk, A. / Schols, S. / Heremans, P. / Skryshevski, Yu. / Piryatinski, Yu. / Beinik, I. / Teichert, C. / Hernandez-Sosa, G. / Sitter, H. / Andreev, A. et al. | 2009
- 84901
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Origin of the low-energy emission band in epitaxially grown emph TYPE="1">para-sexiphenyl nanocrystallitesKadashchuk, A. et al. | 2009
- 084902
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Density functional approach for modeling CO2 pressurized polymer thin films in equilibriumTalreja, Manish / Kusaka, Isamu / Tomasko, David L. et al. | 2009
- 084903
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Competition between self-assembly and surface adsorptionDudowicz, Jacek / Douglas, Jack F. / Freed, Karl F. et al. | 2009
- 084904
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Material functions of liquid n-hexadecane under steady shear via nonequilibrium molecular dynamics simulations: Temperature, pressure, and density effectsTseng, Huan-Chang / Wu, Jiann-Shing / Chang, Rong-Yeu et al. | 2009
- 084905
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Phase diagrams in compressible weakly interacting all-polymer nanocompositesRuiz de Luzuriaga, Alaitz / Grande, Hans J. / Pomposo, Jose´ A. et al. | 2009
- 085101
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On a novel rate theory for transport in narrow ion channels and its application to the study of flux optimization via geometric effectsAbad, E. / Reingruber, J. / Sansom, M. S. P. et al. | 2009
- 085102
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Electronic continuum model for molecular dynamics simulationsLeontyev, I. V. / Stuchebrukhov, A. A. et al. | 2009
- 085103
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Dielectric relaxation of cytochrome c oxidase: Comparison of the microscopic and continuum modelsLeontyev, I. V. / Stuchebrukhov, A. A. et al. | 2009
- 085104
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Protein displacements under external forces: An atomistic Langevin dynamics approachGnandt, David / Utz, Nadine / Blumen, Alexander / Koslowski, Thorsten et al. | 2009
- 085105
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Molecular simulation of protein dynamics in nanopores. II. DiffusionJavidpour, Leili / Tabar, M. Reza Rahimi / Sahimi, Muhammad et al. | 2009
- 086101
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Long range resonance energy transfer from a dye molecule to graphene has (distance)−4 dependenceSwathi, R. S. / Sebastian, K. L. et al. | 2009
- 87101
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Comment on "Protein phase diagrams: The physics behind their elliptic shape" [J. Chem. Phys. emph TYPE="3">121, 12671 (2004)]Doster, Wolfgang et al. | 2009
- 087101
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Comment on “Protein phase diagrams: The physics behind their elliptic shape” [J. Chem. Phys. 121, 12671 (2004)]Doster, Wolfgang et al. | 2009