Palma J, Clary DC
The effect of the symmetric and asymmetric stretching vibrations of
CH4 on the O(P-3)+CH4 -> OH+CH3 reaction
PHYS CHEM CHEM PHYS 2: (18) 4105-4114 2000
Clary DC
Quantum reaction dynamics of polyatomic molecules.
ABSTR PAP AM CHEM S 219: U595-U596 Part 1 MAR 26 2000
Clary DC, Benoit DM, Van Mourik T
H-densities: A new concept for hydrated molecules
ACCOUNTS CHEM RES 33: (7) 441-447 JUL 2000
Benoit DM, Clary DC
Quantum simulation of phenol-water clusters
J PHYS CHEM A 104: (23) 5590-5599 JUN 15 2000
Farebrother AJ, Meijer AJHM, Clary DC, Fisher AJ
Formation of molecular hydrogen on a graphite surface via an Eley-Rideal
mechanism
CHEMICAL PHYSICS LETTERS, 2000, Vol. 319, No3-4, pp. 303-308
Ab initio and diffusion Monte Carlo study of uracil-water, thymine-
water,
cytosine-water, and cytosine-(water)(2)
vanMourik_T, Benoit_DM, Price_SL, Clary_DC
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, Vol.2, No.6, pp.1281-1290
Perspective on ''Quantum mechanical reactive scattering for three-dimensional
atom
plus diatom systems. II. Accurate cross sections for H+H-2''
- Schatz GC, Kuppermann A
(1976) J Chem Phys 65:4668-4692
Clary_DC
THEORETICAL CHEMISTRY ACCOUNTS, 2000, Vol.103, No.3-4, pp.326-327
Quantum scattering and quasi-classical trajectory calculations for
the H-2+OH reversible arrow H2O+H reaction on a new potential
surface
Pogrebnya_SK, Palma_J, Clary_DC, Echave_J
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, Vol.2, No.4, pp.693-700
A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)->XY+CZ(3):
Application to O(P-3)+CH4->OH+CH3
Palma_J, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 2000, Vol.112, No.4, pp.1859-1867
Diffusion Monte Carlo simulations of the dipole-bound state of the water
dimer anion
Clary_DC, Benoit_DM
JOURNAL OF CHEMICAL PHYSICS, 1999, Vol.111, No.23, pp.10559-10565
Chemical physics - Interfering with water
Clary_DC
SCIENCE, 1999, Vol.285, No.5431, pp.1218-1219
Quantum mechanical study of the vibrational relaxation of O-2(+) colliding
with Kr
Craimer_M, Pogrebnya_SK, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1999, Vol.111, No.5, pp.1972-1978
Mode-selective decay dynamics of the ortho-H-2-OH complex: experiment
and theory
Wheeler_MD, Anderson_DT, Todd_MW, Lester_MI, Krause_PJ, Clary_DC
MOLECULAR PHYSICS, 1999, Vol.97, No.1-2, pp.151-158
Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br- >ClCH3+Br-
Schmatz_S, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1999, Vol.110, No.19, pp.9483-9491
Ab initio calculations on uracil-water
vanMourik_T, Price_SL, Clary_DC, J. Phys. Chem. A 103, 1611 (1999)
Quantum dynamics of the O(P-3)+CH4->CH3+OH reaction
David C. Clary
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1, 1179 (1999)
Quantum-mechanical study of the resonances of the S(N)2 reaction Cl-+CH3Cl->ClCH3+Cl-
Hernandez_MI, CamposMartinez_J, Villarreal_P, Schmatz_S, Clary_DC
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1, 1197 (1999)
Diffusion Monte Carlo simulations of methanol--water clusters
Jaime L. Iosue, David M. Benoit, and David C. Clary Chem. Phys. Lett.
301, 275 (1999)
Time-dependent wavepacket study of the vibrational predissociation of
He2Br2
P. J. Krause and D. C. Clary PhysChemComm, 2, 1999
New potential energy function for four-atom reactions: Application to
OH+H2
G. Ochoa de Aspru and D. C. Clary J. Phys. Chem. A, 102, 9631 (1998)
Quantum scattering on SN2 reactions: Influence of azimuthal rotations
S. Schmatz and D.C. Clary
J. Chem. Phys. , 109, 8200 (1998)
Time-resolved dissociation of the H2-OH entrance channel complex
P.J. Krause, D.C. Clary, D.T. Anderson, M.W. Todd, R.L. Schwartz, M.I.
Lester
Chem. Phys. Lett., 294, 518 (1998)
Reactive scattering of highly vibrationally excited oxygen molecules:
Ozone formation?
D. Lauvergnat, D.C. Clary
J. Chem. Phys., 108, 3566 (1998)
Vibrational predissociation of D2HF and H2HF with a new potential energy
surface
P.J. Krause, D.C. Clary
Mol. Phys., 93, 619 (1998)
Quantum theory of chemical reaction dynamics
D.C. Clary
Science, 279, 1879 (1998)
Time-dependent wavepacket calculations on polyatomic reactive scattering
C. Kalyanaraman, D.C. Clary
Comp. Phys. Comm., 108, 191 (1998)
Speed improvement of diffusion quantum Monte Carlo calculations on weakly
bound clusters
D.M. Benoit, A.X. Chavagnac, D.C. Clary
Chem. Phys. Lett., 283, 269 (1998)
Using quantum rotational polarization moments to describe the stereodynamics
of the
H+D2(v=0,j=0)->HD(v',j')+D reaction
M.P. de Miranda, D.C. Clary, J.F. Castillo, D.E. Manolopoulos
J. Chem. Phys., 108, 3142 (1998)
The C6H6-(H2O)(2) complex: Theoretical predictions of the structure,
energetics, and tunneling dynamics
Sorenson_JM, Gregory_JK, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.3, pp.849-863
The water dipole moment in water clusters
Gregory_JK, Clary_DC, Liu_K, Brown_MG, Saykally_RJ
SCIENCE, 1997, Vol.275, No.5301, pp.814-817
Subsurface effects in the dissociation of H-2 on Pd(111)
Munn_NS, Clary_DC
CHEMICAL PHYSICS LETTERS, 1997, Vol.266, No.5-6, pp.437-442
Quasiclassical trajectory study of the reaction H-2+OH->H2O+H: Comparison
with quantum results
Palma_J, Echave_J, Clary_DC
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, Vol.93,
No.5,
pp.841-846
Calculation of the photodetachment spectrum for H3O-
Clary_DC, Gregory_JK, Jordan_MJT, Kauppi_E
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, Vol.93,
No.5,
pp.747-753
Quantum theory of chemical reactions
Clary_DC
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, Vol.93,
No.5, p.U1
Quantum dynamical stereochemistry of atom-diatom reactions
deMiranda_MP, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.11, pp.4509-4521
Classical and approximate quantum investigations of vibrational energy
transfer in S-1 p-difluorobenzene
Jordan_MJT, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.13, pp.5439-5453
The vibrational predissociation of HeBr2: A wavepacket study
Krause_PJ, Clary_DC
CHEMICAL PHYSICS LETTERS, 1997, Vol.271, No.1-3, pp.171-177
Mechanisms for supercollisions
Clary_DC, Gilbert_RG, Bernshtein_V, Oref_I
FARADAY DISCUSSIONS, 1995, No.102, pp.423-433
Temperature dependence of the rate constant for the Cl-+CH3Br reaction
down to 23 K
LeGarrec_JL, Rowe_BR, Queffelec_JL, Mitchell_JBA, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.107, No.3, pp.1021-1024
Calculation of the vibrational spectral density of NO2 via density correlation
functions
Jeffrey_SJ, Smith_SC, Clary_DC
CHEMICAL PHYSICS LETTERS, 1997, Vol.273, No.1-2, pp.55-61
Influence of surface defects on the adsorption of HCl on ice
Clary_DC, Wang_LC
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, Vol.93,
No.16,
pp.2763-2767
Theoretical study of the cage water hexamer structure
Gregory_JK, Clary_DC
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, Vol.101, No.36, pp.6813-6819
Theoretical evidence for the reaction O-2(v)+O-2(v=0)->O-3(X(1)A(1))+O(P-3)
HernandezLamoneda_R, Hernandez_MI, CarmonaNovillo_E, CamposMartinez_J,
Echave_J, Clary_DC
CHEMICAL PHYSICS LETTERS, 1997, Vol.276, No.1-2, pp.152-156
Calculations of rate constants for reactions of first and second row
cations
Gonzalez_AI, Clary_DC, Yanez_M
THEORETICAL CHEMISTRY ACCOUNTS, 1997, Vol.98, No.1, pp.33-41
Quantum theory of four-atom reactions using arrangement channel hyperspherical
coordinates: Formulation and
application to OH+H-2<->H2O+H
Pogrebnya_SK, Echave_J, Clary_DC
JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.107, No.21, pp.8975-8984
CHARACTERIZATION OF A CAGE FORM OF THE WATER HEXAMER
LIU_K, BROWN_MG, CARTER_C, SAYKALLY_RJ, GREGORY_JK, CLARY_DC
NATURE, 1996, Vol.381, No.6582, pp.501-503
4-CENTER REACTIONS - A QUANTAL MODEL FOR H-4
HERNANDEZ_MI, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1996, Vol.104, No.21, pp.8413-8423
THE DYNAMICS OF THE REACTION OH+D-2-]HOD+D - CROSSED-BEAM
EXPERIMENTS AND
QUANTUM-MECHANICAL SCATTERING CALCULATIONS ON AB-INITIO
POTENTIAL-ENERGY
SURFACES
ALAGIA_M, BALUCANI_N, CASAVECCHIA_P, STRANGES_D, VOLPI_GG,
CLARY_DC,
KLIESCH_A, WERNER_HJ
CHEMICAL PHYSICS, 1996, Vol.207, No.2-3, pp.389-409
H-2 DISSOCIATION ON METAL-SURFACES - 6-DIMENSIONAL APPROXIMATE
QUANTUM
CALCULATIONS
MUNN_NS, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1996, Vol.105, No.12, pp.5258-5264
TUNNELING DYNAMICS IN WATER TETRAMER AND PENTAMER
GREGORY_JK, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1996, Vol.105, No.16, pp.6626-6633
COMBINING AB-INITIO COMPUTATIONS, NEURAL NETWORKS, AND
DIFFUSION
MONTE-CARLO - AN EFFICIENT METHOD TO TREAT WEAKLY- BOUND
MOLECULES
BROWN_DFR, GIBBS_MN, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1996, Vol.105, No.17, pp.7597-7604
A QUENCHING METHOD IN QUANTUM-CLASSICAL STUDIES OF DYNAMICS
WITH A
BIFURCATING WAVE-FUNCTION
WANG_LC, CLARY_DC
CHEMICAL PHYSICS LETTERS, 1996, Vol.262, No.3-4, pp.284-291
STRUCTURE OF WATER CLUSTERS - THE CONTRIBUTION OF MANY-BODY
FORCES,
MONOMER RELAXATION, AND VIBRATIONAL ZERO-POINT ENERGY
GREGORY_JK, CLARY_DC
JOURNAL OF PHYSICAL CHEMISTRY, 1996, Vol.100, No.46,
pp.18014- 18022
Diffusion Monte Carlo studies of isotope-substituted water
trimers
Sorenson_JM, Gregory_JK, Clary_DC
CHEMICAL PHYSICS LETTERS, 1996, Vol.263, No.5, pp.680-686
REACTIONS OF STRONGLY POLAR IONS WITH MOLECULES
CLARY_DC
CHEMICAL PHYSICS LETTERS, 1995, Vol.232, No.3, pp.267-272
POTENTIAL-ENERGY SURFACE EFFECTS ON DIFFERENTIAL CROSS-SECTIONS
FOR
POLYATOMIC REACTIONS
NYMAN_G, CLARY_DC, LEVINE_RD
CHEMICAL PHYSICS, 1995, Vol.191, No.1-3, pp.223-233
A NEW METHOD FOR CALCULATING THE ROVIBRATIONAL STATES
OF POLYATOMICS WITH
APPLICATION TO WATER DIMER
ALTHORPE_SC, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1995, Vol.102, No.11, pp.4390-4399
QUANTUM SIMULATION OF WEAKLY-BOUND COMPLEXES USING DIRECT
AB- INITIO
ENERGY POINTS
GREGORY_JK, CLARY_DC
CHEMICAL PHYSICS LETTERS, 1995, Vol.237, No.1-2, pp.39-44
CALCULATIONS OF THE TUNNELING SPLITTINGS IN WATER DIMER
AND TRIMER USING
DIFFUSION MONTE-CARLO
GREGORY_JK, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1995, Vol.102, No.20, pp.7817-7829
STATE-SELECTED VIBRATIONAL-RELAXATION RATES FOR HIGHLY
VIBRATIONALLY EXCITED
OXYGEN MOLECULES
HERNANDEZ_R, TOUMI_R, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1995, Vol.102, No.24, pp.9544-9556
PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION
CLARY_DC
JOURNAL OF PHYSICAL CHEMISTRY, 1995, Vol.99, No.37, pp.13664-
13669
FAST REACTIONS BETWEEN A LINEAR MOLECULE AND A POLAR SYMMETRICAL-TOP
STOECKLIN_T, CLARY_DC
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1995, Vol.341,
pp.53- 61
INTERACTION OF HCL WITH WATER CLUSTERS - (H2O)(N)HCL,
N=1-3
PACKER_MJ, CLARY_DC
JOURNAL OF PHYSICAL CHEMISTRY, 1995, Vol.99, No.39, pp.14323-14333
ELECTRONIC-SPECTRA OF THE OH(A(2)SIGMA(+))-H-2 AND OH(A(2)SIGMA(+))-D-2
COMPLEXES
HERNANDEZ_R, CLARY_DC
CHEMICAL PHYSICS LETTERS, 1995, Vol.244, No.5-6, pp.421-426
3-BODY EFFECTS ON MOLECULAR-PROPERTIES IN THE WATER TRIMER
GREGORY_JK, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1995, Vol.103, No.20, pp.8924-8930
REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE
REACTIONS
MUNN_NS, CLARY_DC
CHEMICAL PHYSICS LETTERS, 1995, Vol.246, No.4-5, pp.399-404
VIBRATIONAL-RELAXATION IN NO+-HE - ACCURATE QUANTUM-MECHANICAL
STUDY
POGREBNYA_SK, KLIESCH_A, CLARY_DC, CACCIATORE_M
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES,
1995, Vol.150,
pp.207-215
MOLECULES ON ICE
CLARY_DC
SCIENCE, 1996, Vol.271, No.5255, p.1509
A METHOD TO CALCULATE VIBRATIONAL FREQUENCY-SHIFTS IN
HETEROCLUSTERS -
APPLICATION TO N-2(+)-HE-N
BROWN_DFR, GREGORY_JK, CLARY_DC
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS,
1996, Vol.92, No.1, pp.11-15
TIME-DEPENDENT WAVE-PACKET STUDIES ON THE STICKING OF
HCL TO AN ICE SURFACE
WANG_LC, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1996, Vol.104, No.14, pp.5663-5673
SOLVATION OF HYDROGEN HALIDES ON THE SURFACE OF ICE
ROBERTSON_SH, CLARY_DC
FARADAY DISCUSSIONS, 1995, No.100, pp.309-320
INTERSTELLAR CARBON-CHEMISTRY - REACTION-RATES OF NEUTRAL
ATOMIC CARBON
WITH ORGANIC-MOLECULES
CLARY_DC, HAIDER_N, HUSAIN_D, KABIR_M
ASTROPHYSICAL JOURNAL, 1994, Vol.422, No.1 Pt1, pp.416-422
VIBRATIONAL AND ROTATIONAL EFFECTS IN THE CL+HOD[--]HCL+OD
REACTION
NYMAN_G, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.100, No.5, pp.3556-3567
STATE-SELECTED REACTIONS OF POLYATOMIC-MOLECULES
CLARY_DC, NYMAN_G
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY,
1994, Vol.207, No.Pt2,
pp.387-PHYS
COUPLED STATES CALCULATIONS ON VIBRATIONAL-RELAXATION
OF N-2+ IN COLLISIONS
WITH HE
POGREBNYA_SK, CLARY_DC
CHEMICAL PHYSICS LETTERS, 1994, Vol.219, No.5-6, pp.366-371
CALCULATION OF PRODUCT BRANCHING RATIOS FOR THE REACTION
OF AN ION WITH A
MOLECULE IN A (2)PI ELECTRONIC-STATE
WICKHAM_AG, CLARY_DC
CHEMICAL PHYSICS, 1994, Vol.185, No.1, pp.57-63
ULTRA-LOW TEMPERATURE KINETICS OF NEUTRAL-NEUTRAL REACTIONS
- NEW
EXPERIMENTAL AND THEORETICAL RESULTS FOR OH+HBR BETWEEN
295-K AND 23-K
SIMS_IR, SMITH_IWM, CLARY_DC, BOCHEREL_P, ROWE_BR
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.2, pp.1748-1751
A STUDY OF HOCO RESONANCES IN THE OH+CO-]CO2+H REACTION
HERNANDEZ_MI, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.4, pp.2779-2784
MODE-SELECTIVE CHEMISTRY IN THE REACTIONS OF OH WITH HBR
AND HCL
CLARY_DC, NYMAN_G, HERNANDEZ_R
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.5, pp.3704-3714
CALCULATION OF THE INTERMOLECULAR BOUND-STATES FOR WATER
DIMER
ALTHORPE_SC, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.5, pp.3603-3609
CALCULATION OF EXPECTATION VALUES OF MOLECULAR-SYSTEMS
USING DIFFUSION
MONTE-CARLO IN CONJUNCTION WITH THE FINITE-FIELD METHOD
SANDLER_P, BUCH_V, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.7, pp.6353-6355
QUANTUM SCATTERING CALCULATIONS ON THE CH4+OH-]CH3+H2O
REACTION
NYMAN_G, CLARY_DC
JOURNAL OF CHEMICAL PHYSICS, 1994, Vol.101, No.7, pp.5756-5771
A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION
MONTE- CARLO
TECHNIQUES - APPLICATION TO WATER DIMER
GREGORY_JK, CLARY_DC
CHEMICAL PHYSICS LETTERS, 1994, Vol.228, No.6, pp.547-554
4-ATOM REACTION DYNAMICS
CLARY_DC
JOURNAL OF PHYSICAL CHEMISTRY, 1994, Vol.98, No.42, pp.10678-
10688
ROTATIONALLY INELASTIC AND BOUND-STATE DYNAMICS OF H-2-
OH(X(2)PI)
MILLER_SM, CLARY_DC, KLIESCH_A, WERNER_HJ
MOLECULAR PHYSICS, 1994, Vol.83, No.3, pp.405-428
Tue 17 October 2000