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- Vikhrenko, VS; Schwarzer, D; Schroeder, J

Microscopic description of vibrational energy relaxation in supercritical fluids: On the dominance of binary solute-solvent contributions*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Grigoleit, U; Lenzer, T; Luther, K; Mutzel, M; Takahara, A

Collisional energy transfer of highly vibrationally excited toluene and pyrazine: Transition probabilities and relaxation pathways from KCSI experiments and trajectory calculations*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Wright, SMA; Sims, IR; Smith, IWM

Vibrational relaxation of highly excited NCNO in collisions with He, Ar and N-2*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Kab, G; Vikhrenko, VS

Vibrational cooling of a highly excited anharmonic oscillator: Evidence for strong vibration-rotation coupling during relaxation*PHYSICAL CHEMISTRY CHEMICAL PHYSICS*

- Shi, QC; Kais, S; Remacle, F; Levine, RD

Electronic isomerism: Symmetry breaking and electronic phase diagrams for diatomic molecules at the large-dimension limit*CHEMPHYSCHEM*

- van Hecke, C; Sadovskii, DA; Zhilinskii, BI; Boudon, V

Rotational-vibrational relative equilibria and the structure of quantum energy spectrum of the tetrahedral molecule P-4*EUROPEAN PHYSICAL JOURNAL D*

- Halfmann, T; Bohmer, K; Yatsenko, LP; Horsmans, A; Bergmann, K

Coherent population trapping involving Rydberg states in xenon probed by ionization suppression*EUROPEAN PHYSICAL JOURNAL D*

- Paramonov, GK; Naundorf, H; Kuhn, O

Ultrafast multidimensional dynamics of strong hydrogen bonds - A Cartesianreaction surface approach*EUROPEAN PHYSICAL JOURNAL D*

- Hay, N; de Nalda, R; Halfmann, T; Mendham, KJ; Mason, MB; Castillejo, M; Marangos, JP

High-order harmonic generation from organic molecules in ultra-short pulses*EUROPEAN PHYSICAL JOURNAL D*

- Lehr, L; Weinkauf, R; Schlag, EW

Separation of neutral versus cationic dissociation processes in an ultracompact double time-of-flight spectrometer: first results on CH3I*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Mamyrin, BA

Time-of-flight mass spectrometry (concepts, achievements, and prospects)*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Klar, D; Ruf, MW; Hotop, H

Dissociative electron attachment to CCl4 molecules at low electron energies with meV resolution*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Vasil'ev, YV; Muftakhov, MV; Tuimedov, GM; Khatymov, RV; Abzalimov, RR; Mazunov, VA; Drewello, T

Specific formation of (M-H)(-) ions from OH-group-containing molecules*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Jarvis, GK; Kennedy, RA; Mayhew, CA

Investigations of low energy electron attachment to ground state group 6B hexafluorides (SF6, SeF6, and TeF6) using an electron-swarm mass spectrometric technique*INTERNATIONAL JOURNAL OF MASS SPECTROMETRY*

- Bouvier, AJ; Wannous, G; Churassy, S; Bacis, R; Brion, J; Malicet, J; Judge, RH

Spectroscopy and predissociation of the (3)A(2) electronic state of ozone O-16(3) and O-18(3) by high resolution Fourier transform spectrometry*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Shaji, S; Rasheed, TMA

Vibrational overtone spectra of chloroanilines - evidence for intramolecular hydrogen bonding in o-chloroaniline*SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY*

- Ervin, KM; Ramond, TM; Davico, GE; Schwartz, RL; Casey, SM; Lineberger, WC

Naphthyl radical: Negative ion photoelectron spectroscopy, Franck-Condon simulation, and thermochemistry*JOURNAL OF PHYSICAL CHEMISTRY A*

- Lovejoy, ER; Curtius, J

Cluster ion thermal decomposition (II): Master equation modeling in the low-pressure limit and fall-off regions. Bond energies for HSO4-(H2SO4)(x)(HNO3)(y)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Bernshtein, V; Oref, I

Gateway modes for collisional energy transfer between benzene and Ar*JOURNAL OF PHYSICAL CHEMISTRY A*

- Nakajima, T; Kato, S

Theoretical study of the effect of the intermolecular spin-orbit interaction in the collision-induced intersystem crossing of S-1 state glyoxal by Ar*JOURNAL OF PHYSICAL CHEMISTRY A*

- Ruud, K; Astrand, PO; Taylor, PR

Molecular magnetizabilities: Zero-point vibrational effects and the breakdown of Pascal's rule*JOURNAL OF PHYSICAL CHEMISTRY A*

- Byrd, EFC; Sherrill, CD; Head-Gordon, M

The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies*JOURNAL OF PHYSICAL CHEMISTRY A*

- Millefiori, S; Alparone, A

Ab initio study of the structure and polarizability of sulfur clusters, S-n (n=2-12)*JOURNAL OF PHYSICAL CHEMISTRY A*

- Tzallas, P; Kosmidis, C; Ledingham, KWD; Singhal, RP; McCanny, T; Graham, P; Hankin, SM; Taday, PF; Langley, AJ

On the multielectron dissociative ionization of some cyclic aromatic molecules induced by strong laser fields*JOURNAL OF PHYSICAL CHEMISTRY A*

- Lin, H; Burger, H; He, SG; Yuan, LF; Breidung, J; Thiel, W

Overtones of the Si-H stretching-bending polyad in SiHD3: Internal coordinate force field, ab initio dipole moment surfaces, and band intensities*JOURNAL OF PHYSICAL CHEMISTRY A*

- Kono, H; Koseki, S; Shiota, M; Fujimura, Y

A theoretical study of electronic dynamics and deformation of CO2 in intense laser fields*JOURNAL OF PHYSICAL CHEMISTRY A*

- Sando, GM; Spears, KG; Hupp, JT; Ruhoff, PT

Large electron transfer rate effects from the Duschinsky mixing of vibrations*JOURNAL OF PHYSICAL CHEMISTRY A*

- Sando, GM; Spears, KG

Ab initio computation of the Duschinsky mixing of vibrations and nonlineareffects*JOURNAL OF PHYSICAL CHEMISTRY A*

- Wu, CY; Xiong, YJ; Ji, N; He, Y; Gao, Z; Kong, F

Field ionization of aliphatic ketones by intense femtosecond laser*JOURNAL OF PHYSICAL CHEMISTRY A*

- Garavelli, M; Page, CS; Celani, P; Olivucci, M; Schmid, WE; Trushin, SA; Fuss, W

Reaction path of a sub-200 fs photochemical electrocyclic reaction*JOURNAL OF PHYSICAL CHEMISTRY A*

- Higgins, C; Ju, Q; Seiser, N; Flynn, GW; Chapman, S

Classical trajectory study of energy transfer in pyrazine-CO collisions*JOURNAL OF PHYSICAL CHEMISTRY A*

- Fermann, JT; Auerbach, SM

Modeling proton mobility in acidic zeolite clusters. 3. A sudden approximation via semiclassical rate theory*JOURNAL OF PHYSICAL CHEMISTRY A*

- Drahos, L; Vekey, K

MassKinetics: a theoretical model of mass spectra incorporating physical processes, reaction kinetics and mathematical descriptions*JOURNAL OF MASS SPECTROMETRY*

- Gu, XY; Duan, B; Ma, ZQ

Independent eigenstates of angular momentum in a quantum N-body system - art. no. 042108*PHYSICAL REVIEW A*

- Hankin, SM; Villeneuve, DM; Corkum, PB; Rayner, DM

Intense-field laser ionization rates in atoms and molecules - art. no. 013405*PHYSICAL REVIEW A*

- Eichinger, BE; Wimmer, E; Pretorius, J

The structure of amorphous sulfur*MACROMOLECULAR SYMPOSIA*

- Wu, CY; Gong, QH

Field ionization of molecules in an intense laser field*CHINESE PHYSICS*

- Zhou, ZY; Chen, G; Zhou, XM; Fu, H

Studies on the mechanism for the bimolecular metathesis reaction CH3+HCl double left right arrow CH4+Cl*CHINESE JOURNAL OF CHEMISTRY*

- Gianturco, FA; Stoecklin, T

Low-energy electron scattering from CO2 molecules: elastic channel calculations revisited*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Baluja, KL; Mason, NJ; Morgan, LA; Tennyson, J

Electron collisions with OClO using the R-matrix method*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Baluja, KL; Mason, NJ; Morgan, LA; Tennyson, J

Electron collisions with Cl2O using the R-matrix method*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Curik, R; Gianturco, FA; Lucchese, RR; Sanna, N

Low-energy electron scattering and resonant states of NO2((X)over-tilde (2)A(1))*JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS*

- Colognesi, D; Degiorgi, E; Pace, E

Deep inelastic neutron scattering from freely rotating molecules*PHYSICA B*

- Quack, M; Stohner, J

Molecular chirality and the fundamental symmetries of physics: Influence of parity violation on rovibrational frequencies and thermodynamic properties*CHIRALITY*

- Zhou, XG; Li, J; Wang, Z; Yu, SQ; Ma, XX

Ab initio calculation on the mechanism for the reaction CH3+OClO*ACTA CHIMICA SINICA*

- Barker, JR

Multiple-well, multiple-path unimolecular reaction systems. I. MultiWell computer program suite*INTERNATIONAL JOURNAL OF CHEMICAL KINETICS*

- Rodrigues, LMCS; Wulck, S

Non-relativistic q-gases with low critical temperatures*PHYSICA A*

- Gu, XY; Duan, B; Ma, ZQ

Generalized radial equations in a quantum N-body system with non-orthogonal coordinates*PHYSICS LETTERS A*

- Duan, HM; Zheng, QQ

Symmetry and magnetic properties of transition metal clusters*PHYSICS LETTERS A*

- Lee, SM; An, KH; Lee, YH; Seifert, G; Frauenheim, T

Novel mechanism of hydrogen storage in carbon nanotubes*JOURNAL OF THE KOREAN PHYSICAL SOCIETY*

- Zhilinskii, BI

Symmetry, invariants, and topology in molecular models*PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS*

- Gillen, RC; Ostojic, B; Domcke, W

Theoretical investigation of (A)over-tilde(2)Sigma(+)(g)-(X)over-tilde(2)Pi(u) vibronic-coupling and ultrafast internal-conversion dynamics in the acetylene cation*CHEMICAL PHYSICS*

- Stener, M; Decleva, P; Cacelli, I; Moccia, R; Montuoro, R

Response function study of CO photoionization: ab initio SCF and density functional results*CHEMICAL PHYSICS*

- Markevitch, AN; Moore, NP; Levis, RJ

The influence of molecular structure on strong field energy coupling and partitioning*CHEMICAL PHYSICS*

- Walther, C; Herlert, A; Kim, JI; Scherbaum, FJ; Schweikhard, L; Vogel, M

Absolute cross-sections for the nonresonant multi-photon ionization of toluene and xylene in the gas phase*CHEMICAL PHYSICS*

- Carravetta, V; Plashkevych, O; Agren, H

A screened static-exchange potential for core electron excitations*CHEMICAL PHYSICS*

- Smedarchina, Z; Fernandez-Ramos, A; Siebrand, W

Software news and updates - DOIT: A program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemicalcalculations*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- De Oliveira, G; Martin, JML; Silwal, IKC; Liebman, JF

Definitive heat of formation of methylenimine, CH2 = NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory*JOURNAL OF COMPUTATIONAL CHEMISTRY*

- Budde, M; Cheney, CP; Lupke, G; Tolk, NH; Feldman, LC

Vibrational dynamics of bond-center hydrogen in crystalline silicon - art.no. 195203*PHYSICAL REVIEW B*

- Silva, M; Jongma, R; Field, RW; Wodtke, AM

The dynamics of "stretched molecules": Experimental studies of highly vibrationally excited molecules with stimulated emission pumping*ANNUAL REVIEW OF PHYSICAL CHEMISTRY*

- Tennyson, J; Zobov, NF; Williamson, R; Polyansky, OL; Bernath, PF

Experimental energy levels of the water molecule*JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA*

- Christophorou, LG; Olthoff, JK

Electron interactions with c-C4F8*JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA*

- Gao, YQ; Marcus, RA

Strange and unconventional isotope effects in ozone formation*SCIENCE*

- Levis, RJ; Menkir, GM; Rabitz, H

Selective bond dissociation and rearrangement with optimally tailored, strong-field laser pulses*SCIENCE*

- Gribov, LA

Higher approximations in the theory of isomer-isomer phototransformations of molecules*RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY*

- Zalesskaya, GA; Yakovlev, DL; Sambor, EG; Prikhodchenko, DV

Influence of short- and long-range interaction forces on the efficiency ofcollisional vibrational energy transfer in the vibrational quasi-continuum*OPTICS AND SPECTROSCOPY*

- Kochikov, IV; Tarasov, YI; Spiridonov, VP; Kuramshina, GM; Rankin, DWH; Saakjan, AS; Yagola, AG

The equilibrium structure of thiophene by the combined use of electron diffraction, vibrational spectroscopy and microwave spectroscopy guided by theoretical calculations*JOURNAL OF MOLECULAR STRUCTURE*

- Watson, JKG

Calculated vibrational intensities in the (A)over-tilde-(X)over-tilde electronic transition of acetylene*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Atkinson, IA; Law, MM

Fourier transform infrared spectra of CH2DF: The nu(5) and nu(6) bands*JOURNAL OF MOLECULAR SPECTROSCOPY*

- Sinnokrot, MO; Sherrill, CD

Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules*JOURNAL OF CHEMICAL PHYSICS*

- Chaban, GM; Gerber, RB

Anharmonic vibrational spectroscopy of the glycine-water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials*JOURNAL OF CHEMICAL PHYSICS*

- Petsalakis, ID; Theodorakopoulos, G; Child, MS

The Rydberg states of NO2: Vibrational autoionization of the nd sigma states*JOURNAL OF CHEMICAL PHYSICS*

- Wang, XG; Carrington, T

Six-dimensional variational calculation of the bending energy levels of HFtrimer and DF trimer*JOURNAL OF CHEMICAL PHYSICS*

- Reimers, JR

A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices forlarge molecules*JOURNAL OF CHEMICAL PHYSICS*

- Levinger, NE; Davis, PH; Fayer, MD

Vibrational relaxation of the free terminal hydroxyl stretch in methanol oligomers: Indirect pathway to hydrogen bond breaking*JOURNAL OF CHEMICAL PHYSICS*

- Lim, M; Hochstrasser, RM

Unusual vibrational dynamics of the acetic acid dimer*JOURNAL OF CHEMICAL PHYSICS*

- Cheatum, CM; Heckscher, MM; Bingemann, D; Crim, FF

CH2I2 fundamental vibrational relaxation in solution studied by transient electronic absorption spectroscopy*JOURNAL OF CHEMICAL PHYSICS*

- MacDowell, LG; Vega, C; Sanz, E

Equation of state of model branched alkanes: Theoretical predictions and configurational bias Monte Carlo simulations*JOURNAL OF CHEMICAL PHYSICS*

- Cherayil, BJ

Quantum correction factors for multiphonon processes in condensed phase vibrational relaxation*JOURNAL OF CHEMICAL PHYSICS*

- Myers, DJ; Shigeiwa, M; Cherayil, BJ; Fayer, MD

Temperature and density dependent solute vibrational relaxation in supercritical fluoroform*JOURNAL OF CHEMICAL PHYSICS*

- Lochbrunner, S; Schultz, T; Schmitt, M; Shaffer, JP; Zgierski, MZ; Stolow, A

Dynamics of excited-state proton transfer systems via time-resolved photoelectron spectroscopy*JOURNAL OF CHEMICAL PHYSICS*

- Pesonen, J

Vibration-rotation kinetic energy operators: A geometric algebra approach*JOURNAL OF CHEMICAL PHYSICS*

- Rak, J; Skurski, P; Gutowski, M

An ab initio study of the betaine anion-dipole-bound anionic state of a model zwitterion system*JOURNAL OF CHEMICAL PHYSICS*

- Shi, QC; Kais, S; Remacle, F; Levine, RD

On the crossing of electronic energy levels of diatomic molecules at the large-D limit*JOURNAL OF CHEMICAL PHYSICS*

- Liu, JB; Kim, HT; Anderson, SL

Multiphoton ionization and photoelectron spectroscopy of formaldehyde via its 3p Rydberg states*JOURNAL OF CHEMICAL PHYSICS*

- Sako, T; Yamanouchi, K; Iachello, F

Classical-limit analysis of the normal-to-local transition by the algebraic effective Hamiltonian approach*JOURNAL OF CHEMICAL PHYSICS*

- Eckart, U; Ingamells, VE; Papadopoulos, MG; Sadlej, AJ

Vibrational effects on electric properties of cyclopropenone and cyclopropenethione*JOURNAL OF CHEMICAL PHYSICS*

- Dallos, M; Muller, T; Lischka, H; Shepard, R

Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and the conical intersection formed by the 1 B-1(1)(sigma-pi(*)) and 2 (1)A(1)(pi-pi(*)) states*JOURNAL OF CHEMICAL PHYSICS*

M. Dallos*et al.*, "Geometry optimization of excited valence states of formaldehyde using analytical multireference configuration interaction singles and doubles and multireference averaged quadratic coupled-cluster gradients, and the conical intersection formed by the 1 B-1(1)(sigma-pi(*)) and 2 (1)A(1)(pi-pi(*)) states",*J CHEM PHYS*, 114(2), 2001, pp. 746-757 - Cohen, RD; Sherrill, CD

The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules*JOURNAL OF CHEMICAL PHYSICS*

- Jonsson, D; Norman, P; Agren, H; Rizzo, A; Coriani, S; Ruud, K

The Cotton-Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study*JOURNAL OF CHEMICAL PHYSICS*

- Foster, CE; Barham, BP; Reid, PJ

Resonance Raman intensity analysis of chlorine dioxide dissolved in chloroform: The role of nonpolar solvation*JOURNAL OF CHEMICAL PHYSICS*

- Lauvergnat, D; Nauts, A; Justum, Y; Chapuisat, X

A harmonic adiabatic approximation to calculate highly excited vibrationallevels of "floppy molecules"*JOURNAL OF CHEMICAL PHYSICS*

- Itakura, R; Watanabe, J; Hishikawa, A; Yamanouchi, K

Ionization and fragmentation dynamics of benzene in intense laser fields by tandem mass spectroscopy*JOURNAL OF CHEMICAL PHYSICS*

- Balawender, R; De Proft, F; Geerlings, P

Nuclear Fukui function and Berlin's binding function: Prediction of the Jahn-Teller distortion*JOURNAL OF CHEMICAL PHYSICS*

- Okuno, Y

Expressing kinetic-energy for vibration-rotation motions in general rotating systems of axes and introducing quasirectilinear vibrational coordinatesto simplify Hamiltonian forms*INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY*

- Potapov, VK; Matyuk, VM

Two-photon photochemical reactions of aromatic compounds in the gas phase*HIGH ENERGY CHEMISTRY*

- Gottselig, M; Luckhaus, D; Quack, M; Stohner, J; Willeke, M

Mode selective stereomutation and parity violation in disulfane isotopomers H2S2, D2S2, T2S2*HELVETICA CHIMICA ACTA*

- Ribeiro, EMS; Machado, LE; Lee, TM; Brescansin, LM

Application of the method of continued fractions to electron scattering bypolyatomic molecules*COMPUTER PHYSICS COMMUNICATIONS*

- Quack, M

Molecules in motion*CHIMIA*

- Ohtsuki, Y; Sugawara, M; Kono, H; Fujimura, Y

Quantum control of molecular reaction dynamics by laser pulses: Development of theory and its application*BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN*

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Documento generato il 04/08/20 alle ore 11:19:56