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1

Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum

Scribano, Yohann, Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2007

2

A new computational algorithm for Green's functions: Fourier transform of the Newton polynomial expansion

Scott M. Auerbach, Claude Leforestier

Journal:

Computer Physics Communications

Année:

1993

Langue:

english

Fichier:

PDF, 1021 KB

english, 1993

3

Wave operator and artificial intelligence contraction algorithms in quantum dynamics: Application to CD3H and C6H6

Iung, Christophe, Leforestier, Claude, Wyatt, Robert E.

Journal:

The Journal of Chemical Physics

Année:

1993

Langue:

english

Fichier:

PDF, 1.27 MB

english, 1993

4

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Babin, Volodymyr, Leforestier, Claude, Paesani, Francesco

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 910 KB

english, 2013

5

Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Babin, Volodymyr, Leforestier, Claude, Paesani, Francesco

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 118 KB

english, 2014

6

Vibration−Rotation−Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers

Leforestier, Claude, van Harrevelt, Rob, van der Avoird, Ad

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 107 KB

english, 2009

7

Chirality forces

Salem, Lionel, Chapuisat, Xavier, Segal, Gerald, Hiberty, Philippe C., Minot, Christian, Leforestier, Claude, Sautet, Philippe

Journal:

Journal of the American Chemical Society

Année:

1987

Langue:

english

Fichier:

PDF, 928 KB

english, 1987

8

Resonance states using the optical potential model. Study of Feshbach resonances and broad shape resonances

Jolicard, Georges, Leforestier, Claude, Austin, Elisabeth J.

Journal:

The Journal of Chemical Physics

Année:

1988

Langue:

english

Fichier:

PDF, 652 KB

english, 1988

9

A finite basis-discrete variable representation calculation of vibrational levels of planar acetylene

Bentley, Joseph A., Wyatt, Robert E., Menou, Michel, Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

1992

Langue:

english

Fichier:

PDF, 880 KB

english, 1992

10

Six-dimensional calculation of the vibrational spectrum of the HFCO molecule

Viel, Alexandra, Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 346 KB

english, 2000

11

Direct calculation of long time correlation functions using an optical potential

Mercedes Alacid, Claude Leforestier

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 281 KB

english, 1998

12

Plötzliche Polarisation im zwitterionischen angeregten Zustand Z1 organischer Zwischenstufen — Photochemische Auswirkungen

Dr. Vlasta Bonačić-Koutecký, Dr. Peter Bruckmann, Dr. Philippe Hiberty, Prof. Dr. Jaroslav Koutecký, Claude Leforestier, Prof. Dr. Lionel Salem

Journal:

Angewandte Chemie

Année:

1975

Langue:

german

Fichier:

PDF, 349 KB

german, 1975

13

Sudden Polarization in the Zwitterionic Z1 Excited States of Organic Intermediates. Photochemical Implications

Dr. Vlasta Bonačić-Koutecký, Dr. Peter Bruckmann, Dr. Philippe Hiberty, Prof. Jaroslav Koutecký, Mr. Claude Leforestier, Prof. Lionel Salem

Journal:

Angewandte Chemie International Edition

Année:

1975

Langue:

english

Fichier:

PDF, 202 KB

english, 1975

14

A quantum-mechanical normal-mode approach to collinear collisions of identical diatomics. Perturbed stationary state formulation

Guy Bergeron, Claude Leforestier, Xavier Chapuisat

Journal:

Chemical Physics Letters

Année:

1975

Langue:

english

Fichier:

PDF, 623 KB

english, 1975

15

Classical trajectories on 3D cardinal spline-fitted surfaces

Claude Leforestier

Journal:

Chemical Physics Letters

Année:

1977

Langue:

english

Fichier:

PDF, 370 KB

english, 1977

16

Competition between dissociation and exchange processes in a collinear A + BC collision: Comparison of quantum and classical results

Claude Leforestier

Journal:

Chemical Physics Letters

Année:

1986

Langue:

english

Fichier:

PDF, 352 KB

english, 1986

17

Theoretical study of the IR absorption spectrum of HCN

Jean-Philippe Brunet, Richard A. Friesner, Robert E. Wyatt, Claude Leforestier

Journal:

Chemical Physics Letters

Année:

1988

Langue:

english

Fichier:

PDF, 672 KB

english, 1988

18

Quantum mechanical study of the Ã1A″→X̃1Σ+ sep spectrum for HCN

Joseph A. Bentley, Jean-Philippe Brunet, Robert E. Wyatt, Richard A. Friesner, Claude Leforestier

Journal:

Chemical Physics Letters

Année:

1989

Langue:

english

Fichier:

PDF, 746 KB

english, 1989

19

New ab initio potential surfaces and three-dimensional quantum dynamics for transition state spectroscopy in ozone photodissociation

Koichi Yamashita, Keiji Morokuma, Frederic Le Quéré, Claude Leforestier

Journal:

Chemical Physics Letters

Année:

1992

Langue:

english

Fichier:

PDF, 372 KB

english, 1992

20

Labeling the HCN vibrational states in the regular spectrum

Michel Menou, Claude Leforestier

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 639 KB

english, 1993

21

Exact time evolution methods for large bound systems

Christophe Iung, Claude Leforestier

Journal:

Computer Physics Communications

Année:

1991

Langue:

english

Fichier:

PDF, 1.57 MB

english, 1991

22

A computer program to determine the molecular point group and the symmetry adapted orbitals

Claude Leforestier, Olivier Kahn

Journal:

Computers & Chemistry

Année:

1976

Langue:

english

Fichier:

PDF, 521 KB

english, 1976

23

Competition between dissociation and exchange processes in a collinear A + BC collision. I. Exact quantum results

Claude Leforestier

Journal:

Chemical Physics

Année:

1984

Langue:

english

Fichier:

PDF, 1.51 MB

english, 1984

24

A quantum-mechanical investigation of collinear models for collision-induced dissociation

Guy Bergeron, Philippe C. Hiberty, Claude Leforestier

Journal:

Chemical Physics

Année:

1985

Langue:

english

Fichier:

PDF, 1.47 MB

english, 1985

25

A vibrational study of the CD3H molecule in the curvilinear formulation

Christophe Iung, Claude Leforestier

Journal:

Chemical Physics

Année:

1991

Langue:

english

Fichier:

PDF, 918 KB

english, 1991

26

Towards the complete understanding of water by a first-principles computational approach

Krzysztof Szalewicz, Claude Leforestier, Ad van der Avoird

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 652 KB

english, 2009

27

Calculation of highly excited vibrational levels: a prediagonalized Davidson scheme

Fabienne Ribeiro, Christophe Iung, Claude Leforestier

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 135 KB

english, 2002

28

Bound and resonance states by a time-independent filter diagonalization method for large Hamiltonian systems

Mercedes Alacid, Claude Leforestier, Nimrod Moiseyev

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 91 KB

english, 1999

29

Infrared multiphoton dissociation calculation of a model linear triatomic

Claude Leforestier, Robert E. Wyatt

Journal:

Chemical Physics

Année:

1985

Langue:

english

Fichier:

PDF, 2.14 MB

english, 1985

30

Parallel implementation of a pseudo-spectral calculation of molecular energy levels: Application to the water dimer (H 2 O) 2

Philip Eggert, Alexandra Viel, Claude Leforestier

Journal:

Computer Physics Communications

Année:

2000

Langue:

english

Fichier:

PDF, 136 KB

english, 2000

31

Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible Potential†

Scribano, Yohann, Goldman, Nir, Saykally, R. J., Leforestier, Claude

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 350 KB

english, 2006

32

Spectra of water dimer from a new ab initio potential with flexible monomers

Leforestier, Claude, Szalewicz, Krzysztof, van der Avoird, Ad

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 650 KB

english, 2012

33

Quantum dynamics of overtone relaxation in benzene. I. 5 and 9 mode models for relaxation from CH(v=3)

Wyatt, Robert E., Iung, Christophe, Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

1992

Langue:

english

Fichier:

PDF, 1.74 MB

english, 1992

34

Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface

Goldman, Nir, Leforestier, Claude, Saykally, R. J.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 114 KB

english, 2004

35

Water dimer hydrogen bond stretch, donor torsion overtone, and “in-plane bend” vibrations

Keutsch, Frank N., Braly, Linda B., Brown, Mac G., Harker, Heather A., Petersen, Poul B., Leforestier, Claude, Saykally, Richard J.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 580 KB

english, 2003

36

Water dimer equilibrium constant calculation: A quantum formulation including metastable states

Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 460 KB

english, 2014

37

Theoretical study of the ultraviolet photodissociation of ozone. Comparison with experiments

Leforestier, Claude, LeQuéré, Frédéric, Yamashita, Koichi, Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 1.32 MB

english, 1994

38

Classical trajectories using the full ab initio potential energy surface H−+CH4→CH4+H−

Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

1978

Langue:

english

Fichier:

PDF, 464 KB

english, 1978

39

Influence of in situ formed MoSi2 inclusions on the thermoelectrical properties of an N-type silicon–germanium alloy

Favier, Katia, Bernard-Granger, Guillaume, Navone, Christelle, Soulier, Mathieu, Boidot, Mathieu, Leforestier, Jean, Simon, Julia, Tedenac, Jean-Claude, Ravot, Didier

Journal:

Acta Materialia

Année:

2014

Langue:

english

Fichier:

PDF, 5.31 MB

english, 2014

40

Dynamics on an ab Initio Surface for Calculating JHH NMR Exchange Coupling. The Case of OsH3X(PH3)2

Clot, Eric, Leforestier, Claude, Eisenstein, Odile, Pelissier, Michel

Journal:

Journal of the American Chemical Society

Année:

1995

Langue:

english

Fichier:

PDF, 314 KB

english, 1995

41

Toward ab Initio Intramolecular Dynamics

Wyatt, Robert E., Iung, Christophe, Leforestier, Claude

Journal:

Accounts of Chemical Research

Année:

1995

Langue:

english

Fichier:

PDF, 801 KB

english, 1995

42

Quantum Exchange Coupling: A Hypersensitive Indicator of Weak Interactions

Kuhlman, Roger, Clot, Eric, Leforestier, Claude, Streib, William E., Eisenstein, Odile, Caulton, Kenneth G.

Journal:

Journal of the American Chemical Society

Année:

1997

Langue:

english

Fichier:

PDF, 443 KB

english, 1997

43

Erratum: Development of a “First-Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Babin, Volodymyr, Leforestier, Claude, Paesani, Francesco

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 119 KB

english, 2014

44

Avoided surface crossings

Salem, Lionel, Leforestier, Claude, Segal, Gerald, Wetmore, Ross

Journal:

Journal of the American Chemical Society

Année:

1975

Langue:

english

Fichier:

PDF, 1.07 MB

english, 1975

45

Water Dimers in the Atmosphere: Equilibrium Constant for Water Dimerization from the VRT(ASP-W) Potential Surface

Goldman, Nir, Fellers, Raymond S., Leforestier, Claude, Saykally, Richard J.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 57 KB

english, 2001

46

An accurate analytic representation of the water pair potential

Cencek, Wojciech, Szalewicz, Krzysztof, Leforestier, Claude, van Harrevelt, Rob, van der Avoird, Ad

Journal:

Physical Chemistry Chemical Physics

Année:

2008

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2008

47

Optimal spectral filtering in a finite subspace: a Lanczos-based implementation

Smith, Sean C., Yu, Hua-Gen, Leforestier, Claude, Rayez, Jean-Claude

Journal:

Physical Chemistry Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 128 KB

english, 1999

48

Vibration–rotation-tunneling states of the benzene dimer: an ab initio study

van der Avoird, Ad, Podeszwa, Rafał, Szalewicz, Krzysztof, Leforestier, Claude, van Harrevelt, Rob, Bunker, P. R., Schnell, Melanie, von Helden, Gert, Meijer, Gerard

Journal:

Physical Chemistry Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 3.19 MB

english, 2010

49

Complete characterization of the (D2O)2 ground state: High Ka rotation–tunneling levels

Keutsch, Frank N., Goldman, Nir, Karyakin, Evgeniy N., Harker, Heather A., Sanz, Maria E., Leforestier, Claude, Saykally, Richard J.

Journal:

Faraday Discussions

Année:

2001

Langue:

english

Fichier:

PDF, 170 KB

english, 2001

50

Quantum exact three-dimensional study of the photodissociation of the ozone molecule

Le Quéré, Frédéric, Leforestier, Claude

Journal:

The Journal of Chemical Physics

Année:

1990

Langue:

english

Fichier:

PDF, 665 KB

english, 1990