Nose´–Hoover chains: The canonical ensemble via continuous dynamics (English)
National licence
- New search for: Martyna, Glenn J.
- New search for: Klein, Michael L.
- New search for: Tuckerman, Mark
- New search for: Martyna, Glenn J.
- New search for: Klein, Michael L.
- New search for: Tuckerman, Mark
In:
The Journal of Chemical Physics
;
97
, 4
;
2635-2643
;
1992
- Article (Journal) / Electronic Resource
-
Title:Nose´–Hoover chains: The canonical ensemble via continuous dynamics
-
Contributors:
-
Published in:The Journal of Chemical Physics ; 97, 4 ; 2635-2643
-
Publisher:
- New search for: American Institute of Physics
-
Publication date:1992-08-15
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Source:
Table of contents – Volume 97, Issue 4
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.
- 2183
-
Origin of the blue bands in the luminescence spectrum of core excited O2Mahalingam, M. / Hanson, D. M. et al. | 1992
- 2189
-
Raman‐vibronic double‐resonance spectroscopy of benzene dimer isotopomersHenson, B. F. / Hartland, G. V. / Venturo, V. A. / Felker, P. M. et al. | 1992
- 2209
-
Inversion of experimental data and ab initio studies of a pseudo‐atom–diatom model for the vibrational dynamics of HCN–HFQuin˜ones, A. / Bandarage, G. / Bevan, J. W. / Lucchese, R. R. et al. | 1992
- 2224
-
Infrared studies in free standing crystals: N2O‐doped Xe and ArLawrence, W. G. / Apkarian, V. A. et al. | 1992
- 2229
-
Electronic spectroscopy of oxygen atoms trapped in solid xenonLawrence, W. G. / Apkarian, V. A. et al. | 1992
- 2237
-
Absorption, luminescence, resonance Raman, and resonance coherent anti‐Stokes Raman spectroscopy on unsymmetrically substituted diacetylene single crystals with color zonesMaterny, A. / Kiefer, W. / Schwoerer, M. et al. | 1992
- 2247
-
Two‐dimensional nuclear magnetic resonance with sample flip for characterizing orientation distributions, and its analogy to x‐ray scatteringSchmidt‐Rohr, K. / Hehn, M. / Schaefer, D. / Spiess, H. W. et al. | 1992
- 2263
-
Luminescence properties of Ni2+ in CsCdBr3de Viry, D. / Tercier, N. / Denis, J. P. / Blanzat, B. / Pelle´, F. et al. | 1992
- 2271
-
Relativistic self‐consistent‐field methods for molecules. III. All‐electron calculations on diatomics HI, HI+, AtH, and AtH+Matsuoka, Osamu et al. | 1992
- 2276
-
Vibrational predissociation and intramolecular vibrational relaxation in dimethyl‐s‐tetrazine–argon complexesOsborn, David L. / Alfano, Joseph C. / Dantzig, Niels van / Levy, Donald H. et al. | 1992
- 2284
-
Axis‐switching transitions and the stimulated emission pumping spectrum of HCNJonas, David M. / Yang, Xueming / Wodtke, Alec M. et al. | 1992
- 2299
-
Calculation of nuclear spin–spin couplings. VII. Electron correlation effects on the five coupling mechanismsFukui, H. / Miura, K. / Matsuda, H. / Baba, T. et al. | 1992
- 2305
-
Vibrational spectroscopy and predissociation dynamics of the electronically excited HgAr2 triatomic clusterOkunishi, Misaki / Yamanouchi, Kaoru / Tsuchiya, Soji et al. | 1992
- 2318
-
Half‐collision studies: Action spectroscopy of electronic energy transfer within the Cd⋅CH4 van der Waals complexWallace, Ingvar / Breckenridge, W. H. et al. | 1992
- 2332
-
The nonresonant‐two‐photon zero kinetic energy photoelectron spectrum out of the 2Π1/2 electronic ground state of nitric oxideStrobel, Andreas / Fischer, Ingo / Staecker, Jan / Niedner‐Schatteburg, Gereon / Mu¨ller‐Dethlefs, Klaus / Bondybey, Vladimir E. et al. | 1992
- 2338
-
Interaction between overall and internal rotation below, near, and above the summit of a torsional barrier: 1nπ* methylglyoxalHuber, Alison S. / Gordon, Robert D. / Reid, Scott A. / McDonald, J. D. et al. | 1992
- 2347
-
Rotational hindering for H35Cl trapped in binary rare gas matrices. I. Experimental evidence from Fourier‐transform infrared spectroscopyLaroui, B. / Perchard, J. P. / Girardet, C. et al. | 1992
- 2359
-
HCl–rare gas van der Waals dimers trapped in rare gas matrix: Interpretation of the vibration–orientation spectrumLaroui, B. / Damak, O. / Maillard, O. / Girardet, C. et al. | 1992
- 2372
-
Gas‐phase reactions of oxide and superoxide anions with CF4, CF3Cl, CF3Br, CF3I, and C2F4 at 298 and 500 KMorris, Robert A. et al. | 1992
- 2382
-
A new quantum propagator for hard sphere and cavity systemsCao, J. / Berne, B. J. et al. | 1992
- 2386
-
Electron–ion recombination rate constants in gaseous and liquid kryptonHonda, Kenji / Endou, Kentaro / Yamada, Hitoshi / Shinsaka, Kyoji / Ukai, Masatoshi / Kouchi, Noriyuki / Hatano, Yoshihiko et al. | 1992
- 2392
-
Kinetic‐energy release in the dissociative double photoionization of OCSMasuoka, Toshio / Koyano, Inosuke / Saito, Norio et al. | 1992
- 2400
-
Collisional quenching of highly rotationally excited NH (A 3Πi)Chappell, Ellen L. / Jeffries, Jay B. / Crosley, David R. et al. | 1992
- 2406
-
Angular‐momentum resolution in transitional‐mode state counting for loose transition statesSmith, Sean C. et al. | 1992
- 2417
-
Sublimation studies of NpO2F2Kleinschmidt, P. D. / Lau, K. H. / Hildenbrand, D. L. et al. | 1992
- 2422
-
Activated rate processes: Generalization of the Kramers–Grote–Hynes and Langer theoriesBerezhkovskii, Alexander M. / Pollak, Eli / Zitserman, Vladimir Yu. et al. | 1992
- 2438
-
Intersecting resonances and chaos in a three‐oscillator model. I. Classical studiesAtkins, Keith M. / Logan, David E. et al. | 1992
- 2451
-
Direct determination of the adiabatic ionization energy of NO2 as measured by guided ion‐beam mass spectrometryClemmer, D. E. / Armentrout, P. B. et al. | 1992
- 2459
-
Stoichiometric network analysis of the oxalate–persulfate–silver oscillatorClarke, Bruce L. et al. | 1992
- 2473
-
OH A 2∑+→X 2Π chemiluminescence measurements of N+2, Ar++H2O hydrogen‐atom‐transfer reactions at suprathermal energiesGardner, James A. / Dressler, Rainer A. / Salter, Richard H. / Murad, Edmond et al. | 1992
- 2481
-
Intramolecular vibrational energy redistribution in the CD3H moleculeIung, Christophe / Leforestier, Claude et al. | 1992
- 2490
-
Hemiquantal time dependent calculation of the absorption spectrum of a photodissociating triatomicJacon, M. / Gue´rin, P. / Atabek, O. / Le Rouzo, H. et al. | 1992
- 2499
-
Quantum mechanical reaction probabilities via a discrete variable representation‐absorbing boundary condition Green’s functionSeideman, Tamar / Miller, William H. et al. | 1992
- 2515
-
The reaction dynamics of sodium with ozoneCovinsky, Michael H. / Suits, Arthur G. / Davis, H. Floyd / Lee, Yuan T. et al. | 1992
- 2522
-
Anharmonic interactions and intramolecular vibrational energy redistribution in S1 benzeneRashev, S. et al. | 1992
- 2527
-
Quantum flux redistribution during molecular photodissociationManolopoulos, David E. / Alexander, Millard H. et al. | 1992
- 2536
-
Photoinitiated H‐ and D‐atom reactions with N2O in the gas phase and in N2O–HI and N2O–DI complexesBo¨hmer, E. / Shin, S. K. / Chen, Y. / Wittig, C. et al. | 1992
- 2548
-
Electronic structure of Cu6, Ag6, Au6, and their positive ionsLiao, Dai‐Wei / Balasubramanian, K. et al. | 1992
- 2553
-
Ab initio studies of small sodium–sodium halide clusters, NanCln and NanCln−1 (n≤4)Weis, Patrick / Ochsenfeld, Christian / Ahlrichs, Reinhart / Kappes, Manfred M. et al. | 1992
- 2561
-
Theoretical study on the excited and ionized states of titanium tetrachlorideNakatsuji, Hiroshi / Ehara, Masahiro / Palmer, Michael H. / Guest, Martyn F. et al. | 1992
- 2571
-
Fully optimized contracted Gaussian basis sets for atoms Li to KrScha¨fer, Ansgar / Horn, Hans / Ahlrichs, Reinhart et al. | 1992
- 2578
-
Theoretical study of the size dependence of ionization potential and electron affinity of metallic clustersHarbola, Manoj K. et al. | 1992
- 2583
-
Ab initio calculations for the adsorption of small molecules on metal oxide surfaces. I. Cluster calculations for carbon monoxide CO on nickel oxide NiO(100)Po¨hlchen, Martin / Staemmler, Volker et al. | 1992
- 2593
-
Pseudoatoms of the electron densityEdgecombe, Kenneth E. / Esquivel, Rodolfo O. / Smith, Vedene H. / Mu¨ller‐Plathe, Florian et al. | 1992
- 2600
-
Quantum simulation of the electronic structure of diatomic moleculesSubramaniam, Ravi P. / Lee, Michael A. / Schmidt, Kevin E. / Moskowitz, Jules W. et al. | 1992
- 2609
-
Correspondence of phase separation in several charged particle systemsMcGahay, Vincent / Tomozawa, Minoru et al. | 1992
- 2618
-
A dielectric theory of the optical‐like high‐frequency mode in liquid waterResat, Haluk / Raineri, Fernando O. / Friedman, Harold L. et al. | 1992
- 2626
-
Structure and thermodynamic properties of water–methanol mixtures: Role of the water–water interactionTanaka, Hideki / Gubbins, Keith E. et al. | 1992
- 2635
-
Nose´–Hoover chains: The canonical ensemble via continuous dynamicsMartyna, Glenn J. / Klein, Michael L. / Tuckerman, Mark et al. | 1992
- 2644
-
The time lag in nucleation theoryWu, David T. et al. | 1992
- 2651
-
Simulated quenching to the zero‐temperature limit of the grand‐canonical ensemblePhillpot, S. R. / Rickman, J. M. et al. | 1992
- 2659
-
The nonadditive intermolecular potential for water revisedDang, Liem X. et al. | 1992
- 2661
-
Nonisothermal homogeneous nucleationWyslouzil, B. E. / Seinfeld, J. H. et al. | 1992
- 2671
-
Kinetic theory calculations of pressure effects of diffusionPan, Shaqing / Storvick, Truman S. et al. | 1992
- 2682
-
Molecular dynamics simulation of silica liquid and glassDella Valle, Raffaele Guido / Andersen, Hans C. et al. | 1992
- 2690
-
Direct indication of the liquid–gas region in Lennard‐Jones systems by conventional molecular dynamics calculationsHoheisel, C. et al. | 1992
- 2694
-
Molecular‐dynamics simulations on supercooled metallic liquidsLiu, C. F. / Wang, S. / Lu, J. et al. | 1992
- 2699
-
Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystalsLaird, Brian B. et al. | 1992
- 2705
-
A parametric model for the global thermodynamic behavior of fluids in the critical regionLuettmer‐Strathmann, J. / Tang, S. / Sengers, J. V. et al. | 1992
- 2718
-
Mean number of distinct sites visited by correlated walks. II. Disordered latticesArgyrakis, Panos / Kehr, Klaus W. et al. | 1992
- 2724
-
A reference hypernetted‐chain equation for soft potentials. Atomic and molecular Lennard‐Jones systemsLombardero, M. / Marti´n, C. / Lomba, E. et al. | 1992
- 2733
-
Structure of acidic haloaluminate melts: Neutron diffraction and quantum chemical calculationsBlander, M. / Bierwagen, E. / Calkins, K. G. / Curtiss, L. A. / Price, D. L. / Saboungi, M.‐L. et al. | 1992
- 2742
-
Silicon nitride formation by low energy N+ and N+2 ion beamsPark, K. H. / Kim, B. C. / Kang, H. et al. | 1992
- 2750
-
Fine tuning of the band gap in conjugated polymers via control of block copolymer sequencesMeyers, F. / Heeger, A. J. / Bre´das, J. L. et al. | 1992
- 2759
-
A molecular beam study of ethane on Si(111)7×7: Energy accommodation and trappingThoms, B. D. / Lorraine, P. W. / Ho, W. et al. | 1992
- 2767
-
Many‐body calculation of the valence photoemission spectrum of PdN2Ohno, M. / Decleva, P. / von Niessen, W. et al. | 1992
- 2772
-
Influence of stochastic environments of Gaussian chains on dynamic shear and bulk propertiesSchulz, M. / Alig, I. et al. | 1992
- 2777
-
Dynamic light scattering from a semiflexible polymer at very low concentrationsJamil, T. / Russo, P. S. et al. | 1992
- 2783
-
Anisotropic velocity distribution of desorbing product in carbon monoxide oxidation on palladium (110)Matsushima, Tatsuo / Shobatake, Kosuke / Ohno, Yuichi / Tabayashi, Kiyohiko et al. | 1992
- 2790
-
Surface tension of dilute polymer solutions. I. A renormalization group approachMyers, Kurt R. / Nemirovsky, A. M. / Freed, Karl F. et al. | 1992
- 2804
-
The complex coordinate scattering theory: Broken inversion symmetry of corrugated surfaces in helium diffraction from Cu(115)Peskin, Uri / Moiseyev, Nimrod et al. | 1992
- 2809
-
State‐to‐state photoionization of VO: Propensity for large, positive changes in rotational quantum numberHarrington, Joel / Weisshaar, James C. et al. | 1992
- 2813
-
Intramolecular vibrational relaxation and forbidden transitions in the SEP spectrum of acetyleneJonas, D. M. / Solina, S. A. B. / Rajaram, B. / Silbey, R. J. / Field, R. W. / Yamanouchi, K. / Tsuchiya, S. et al. | 1992
- 2817
-
Simulation of phase equilibria for chain moleculesLaso, Manuel / de Pablo, Juan J. / Suter, Ulrich W. et al. | 1992
- 2820
-
Direct observation of collision induced transitions between the a 1Πg (v=0) and a’ 1∑−u (v=0) levels of N2 via double resonance enhanced multiphoton ionization spectroscopyKatayama, Daniel H. / Dentamaro, Anthony V. et al. | 1992
- 2823
-
CO2 laser assisted vibrational overtone spectroscopySettle, R. D. F. / Rizzo, T. R. et al. | 1992
- 2826
-
Is TeF2−8 the MX2−n dianion with the largest electron detachment energy (5 eV)Boldyrev, Alexander I. / Simons, Jack et al. | 1992