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Results: 1-24 |
Results: 24
PREDICTING THE PROTON AFFINITIES OF H2O AND NH3
Authors: PETERSON KA XANTHEAS SS DIXON DA DUNNING TH
Citation: Ka. Peterson et al., PREDICTING THE PROTON AFFINITIES OF H2O AND NH3, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(14), 1998, pp. 2449-2454
MOLECULAR MULTIPOLE MOMENTS OF WATER-MOLECULES IN ICE IH
Authors: BATISTA ER XANTHEAS SS JONSSON H
Citation: Er. Batista et al., MOLECULAR MULTIPOLE MOMENTS OF WATER-MOLECULES IN ICE IH, The Journal of chemical physics, 109(11), 1998, pp. 4546-4551
PHOTOFRAGMENTATION SPECTRA AND STRUCTURES OF SR-8 CLUSTERS - EXPERIMENT AND THEORY(ARN, N=2)
Authors: FANOURGAKIS GS FARANTOS SC LUDER C VELEGRAKIS M XANTHEAS SS
Citation: Gs. Fanourgakis et al., PHOTOFRAGMENTATION SPECTRA AND STRUCTURES OF SR-8 CLUSTERS - EXPERIMENT AND THEORY(ARN, N=2), The Journal of chemical physics, 109(1), 1998, pp. 108-120
SPECTROSCOPIC CONSTANTS OF THE X (2)SIGMA(- COMPARISON WITH EXPERIMENT() AND A (2)PI STATES OF SR+AR FROM FIRST PRINCIPLES )
Authors: XANTHEAS SS FANOURGAKIS GS FARANTOS SC VELEGRAKIS M
Citation: Ss. Xantheas et al., SPECTROSCOPIC CONSTANTS OF THE X (2)SIGMA(- COMPARISON WITH EXPERIMENT() AND A (2)PI STATES OF SR+AR FROM FIRST PRINCIPLES ), The Journal of chemical physics, 108(1), 1998, pp. 46-49
BINDING-ENERGIES AND STRUCTURES OF C-5), CLUSTERS FROM FIRST PRINCIPLES(ARN (N = 1)
Authors: FROUDAKIS GE FANOURGAKIS GS FARANTOS SC XANTHEAS SS
Citation: Ge. Froudakis et al., BINDING-ENERGIES AND STRUCTURES OF C-5), CLUSTERS FROM FIRST PRINCIPLES(ARN (N = 1), Chemical physics letters, 294(1-3), 1998, pp. 109-116
A SYSTEMATIC AB-INITIO INVESTIGATION OF THE OPEN AND RING STRUCTURES OF OZONE
Authors: MULLER T XANTHEAS SS DACHSEL H HARRISON RJ NIEPLOCHA J SHEPARD R KEDZIORA GS LISCHKA H
Citation: T. Muller et al., A SYSTEMATIC AB-INITIO INVESTIGATION OF THE OPEN AND RING STRUCTURES OF OZONE, Chemical physics letters, 293(1-2), 1998, pp. 72-80
AB-INITIO TOTAL-ENERGY STUDIES OF THE STATIC AND DYNAMICAL PROPERTIESOF ICE IH
Authors: MORRISON I LI JC JENKINS S XANTHEAS SS PAYNE MC
Citation: I. Morrison et al., AB-INITIO TOTAL-ENERGY STUDIES OF THE STATIC AND DYNAMICAL PROPERTIESOF ICE IH, JOURNAL OF PHYSICAL CHEMISTRY B, 101(32), 1997, pp. 6146-6150
CONTRIBUTION OF MANY-BODY TERMS TO THE ENERGY FOR SMALL WATER CLUSTERS - A COMPARISON OF AB-INITIO CALCULATIONS AND ACCURATE MODEL POTENTIALS
Authors: HODGES MP STONE AJ XANTHEAS SS
Citation: Mp. Hodges et al., CONTRIBUTION OF MANY-BODY TERMS TO THE ENERGY FOR SMALL WATER CLUSTERS - A COMPARISON OF AB-INITIO CALCULATIONS AND ACCURATE MODEL POTENTIALS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(48), 1997, pp. 9163-9168
THE DISSOCIATION-ENERGIES OF NF(X(3)SIGMA(-)) AND NCL(X(3)SIGMA(-))
Authors: XANTHEAS SS DUNNING TH MAVRIDIS A
Citation: Ss. Xantheas et al., THE DISSOCIATION-ENERGIES OF NF(X(3)SIGMA(-)) AND NCL(X(3)SIGMA(-)), The Journal of chemical physics, 106(8), 1997, pp. 3280-3286
INTERACTION POTENTIAL OF AL3+ IN WATER FROM FIRST PRINCIPLES CALCULATIONS
Authors: WASSERMAN E RUSTAD JR XANTHEAS SS
Citation: E. Wasserman et al., INTERACTION POTENTIAL OF AL3+ IN WATER FROM FIRST PRINCIPLES CALCULATIONS, The Journal of chemical physics, 106(23), 1997, pp. 9769-9780
SIGNIFICANCE OF HIGHER-ORDER MANY-BODY INTERACTION ENERGY TERMS IN WATER CLUSTERS AND BULK WATER
Authors: XANTHEAS SS
Citation: Ss. Xantheas, SIGNIFICANCE OF HIGHER-ORDER MANY-BODY INTERACTION ENERGY TERMS IN WATER CLUSTERS AND BULK WATER, Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic, 73(1), 1996, pp. 107-115
CRITICAL-STUDY OF FLUORIDE WATER INTERACTIONS
Authors: XANTHEAS SS DANG LX
Citation: Ss. Xantheas et Lx. Dang, CRITICAL-STUDY OF FLUORIDE WATER INTERACTIONS, Journal of physical chemistry, 100(10), 1996, pp. 3989-3995
ON THE IMPORTANCE OF THE FRAGMENT RELAXATION ENERGY TERMS IN THE ESTIMATION OF THE BASIS-SET SUPERPOSITION ERROR-CORRECTION TO THE INTERMOLECULAR INTERACTION ENERGY
Authors: XANTHEAS SS
Citation: Ss. Xantheas, ON THE IMPORTANCE OF THE FRAGMENT RELAXATION ENERGY TERMS IN THE ESTIMATION OF THE BASIS-SET SUPERPOSITION ERROR-CORRECTION TO THE INTERMOLECULAR INTERACTION ENERGY, The Journal of chemical physics, 104(21), 1996, pp. 8821-8824
THE HAMILTONIAN FOR A WEAKLY INTERACTING TRIMER OF POLYATOMIC MONOMERS
Authors: XANTHEAS SS SUTCLIFFE BT
Citation: Ss. Xantheas et Bt. Sutcliffe, THE HAMILTONIAN FOR A WEAKLY INTERACTING TRIMER OF POLYATOMIC MONOMERS, The Journal of chemical physics, 103(18), 1995, pp. 8022-8030
AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)(N), N=1-6 .3. COMPARISON OF DENSITY-FUNCTIONAL WITH MP2 RESULTS
Authors: XANTHEAS SS
Citation: Ss. Xantheas, AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)(N), N=1-6 .3. COMPARISON OF DENSITY-FUNCTIONAL WITH MP2 RESULTS, The Journal of chemical physics, 102(11), 1995, pp. 4505-4517
EFFECT OF SOLVATION ON CHEMICAL-REACTIONS .1. ADDITION OF A SINGLE WATER MOLECULE TO THE H--]OH-+H-2 REACTION(H2O)
Authors: XANTHEAS SS DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, EFFECT OF SOLVATION ON CHEMICAL-REACTIONS .1. ADDITION OF A SINGLE WATER MOLECULE TO THE H--]OH-+H-2 REACTION(H2O), Journal of the Chinese Chemical Society, 42(2), 1995, pp. 241-248
THEORETICAL-STUDY OF HYDROXIDE ION-WATER CLUSTERS
Authors: XANTHEAS SS
Citation: Ss. Xantheas, THEORETICAL-STUDY OF HYDROXIDE ION-WATER CLUSTERS, Journal of the American Chemical Society, 117(41), 1995, pp. 10373-10380
STRUCTURES AND ENERGETICS OF F-(H2O)(N), N=1-3, CLUSTERS FROM AB-INITIO CALCULATIONS
Authors: XANTHEAS SS DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, STRUCTURES AND ENERGETICS OF F-(H2O)(N), N=1-3, CLUSTERS FROM AB-INITIO CALCULATIONS, Journal of physical chemistry, 98(51), 1994, pp. 13489-13497
INVESTIGATION OF ACETYL-CHLORIDE PHOTODISSOCIATION BY PHOTOFRAGMENT IMAGING
Authors: DESHMUKH S MYERS JD XANTHEAS SS HESS WP
Citation: S. Deshmukh et al., INVESTIGATION OF ACETYL-CHLORIDE PHOTODISSOCIATION BY PHOTOFRAGMENT IMAGING, Journal of physical chemistry, 98(48), 1994, pp. 12535-12544
AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)(N), N=1-6 .2. ANALYSIS OF MANY-BODY INTERACTIONS
Authors: XANTHEAS SS
Citation: Ss. Xantheas, AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)(N), N=1-6 .2. ANALYSIS OF MANY-BODY INTERACTIONS, The Journal of chemical physics, 100(10), 1994, pp. 7523-7534
POTENTIAL-ENERGY SURFACES OF CARBON-DIOXIDE
Authors: XANTHEAS SS RUEDENBERG K
Citation: Ss. Xantheas et K. Ruedenberg, POTENTIAL-ENERGY SURFACES OF CARBON-DIOXIDE, International journal of quantum chemistry, 49(4), 1994, pp. 409-427
THEORETICAL-STUDIES OF SULFUROUS SPECIES OF IMPORTANCE IN ATMOSPHERICCHEMISTRY .1. CHARACTERIZATION OF THE HSO AND SOH ISOMERS
Authors: XANTHEAS SS DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, THEORETICAL-STUDIES OF SULFUROUS SPECIES OF IMPORTANCE IN ATMOSPHERICCHEMISTRY .1. CHARACTERIZATION OF THE HSO AND SOH ISOMERS, Journal of physical chemistry, 97(25), 1993, pp. 6616-6627
AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N = 1-6 .1. OPTIMAL STRUCTURES AND VIBRATIONAL-SPECTRA
Authors: XANTHEAS SS DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N = 1-6 .1. OPTIMAL STRUCTURES AND VIBRATIONAL-SPECTRA, The Journal of chemical physics, 99(11), 1993, pp. 8774-8792
THE STRUCTURE OF THE WATER TRIMER FROM ABINITIO CALCULATIONS
Authors: XANTHEAS SS DUNNING TH
Citation: Ss. Xantheas et Th. Dunning, THE STRUCTURE OF THE WATER TRIMER FROM ABINITIO CALCULATIONS, The Journal of chemical physics, 98(10), 1993, pp. 8037-8040
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