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JOURNAL OF CHEMICAL PHYSICS
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publication venue for
Double-quantum spectroscopy of dense atomic vapors: Interplay between Doppler and self-broadenings
. 159.
2023
Ozone destruction due to the recombination of oxygen atoms
. 155.
2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
. 155:084801.
2021
Optical two-dimensional coherent spectroscopy of many-body dipole-dipole interactions and correlations in atomic vapors
. 154.
2021
Chemical approaches to artificial photosynthesis: A molecular, dye-sensitized photoanode for O
2
production prepared by layer-by-layer self-assembly
. 152.
2020
Computational investigation of energy transfer and line broadening for Ar* plus He collisions
. 151.
2019
Cooperative structural transitions in amyloid-like aggregation
. 146.
2017
Luminescence of the (O
2
(
a
1
Δ
g
))
2
collisional complex in the temperature range of 90-315 K: Experiment and theory
. 143.
2015
Ab initio
dynamics of the cytochrome P450 hydroxylation reaction
. 142.
2015
Insights on cholinium- and piperazinium-based ionic liquids under external electric fields: A molecular dynamics study
. 139.
2013
Solvatochromism and the solvation structure of benzophenone
. 138.
2013
A GGA plus
U
approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin
. 137.
2012
Lattice model simulations of the effects of the position of a peptide trigger segment on helix folding and dimerization
. 137.
2012
Product branching ratios in photodissociation of phenyl radical: A theoretical
ab initio
/Rice-Ramsperger-Kassel-Marcus study
. 136.
2012
Fluorescent protein barrel fluctuations and oxygen diffusion pathways in mCherry
. 135.
2011
Addition of one and two units of C
2
H to styrene: A theoretical study of the C
10
H
9
and C
12
H
9
systems and implications toward growth of polycyclic aromatic hydrocarbons at low temperatures
. 134.
2011
An extended high pressure-temperature phase diagram of NaBH
4
. 131.
2009
A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetylene
. 130.
2009
Matrix reorganization with intramolecular tunneling of H atom: Formic acid in Ar matrix
. 130.
2009
Thermodynamics of a conformational change using a random walk in energy-reaction coordinate space: Application to methane dimer hydrophobic interactions
. 130.
2009
Raman spectroscopy study of ammonia borane at high pressure
. 129.
2008
Theoretical study of unimolecular decomposition of allene cations
. 129.
2008
Experimental and theoretical investigations of ionization/dissociation of cyclopentanone molecule in a femtosecond laser field
. 129.
2008
The trigger sequence in the GCN4 leucine zipper: alpha-helical propensity and multistate dynamics of folding and dimerization
. 129.
2008
Ligand induced ferromagnetism in ZnO nanostructures
. 129.
2008
Theoretical study of the C
6
H
3
potential energy surface and rate constants and product branching ratios of the C
2
H(
2
Σ
+
)+C
4
H
2
(
1
Σ
g
+
) and C
4
H(
2
Σ
+
)+C
2
H
2
(
1
Σ
g
+
) reactions
. 128.
2008
Lattice model simulation of interchain protein interactions and the folding dynamics and dimerization of the GCN4 Leucine zipper
. 128.
2008
Electronic and vibrational properties of nickel sulfides from first principles
. 127.
2007
Sampling of states for estimating the folding funnel entropy and energy landscape of a model alpha-helical hairpin peptide
. 127.
2007
Photodissociation of S atom containing amino acid chromophores
. 127.
2007
Prediction of product branching ratios in the C(
3
P
)+C
2
H
2
→
I
-C
3
H+H/
c
-C
3
H+H/C
3
+H
2
reaction using
ab initio
coupled clusters calculations extrapolated to the complete basis set combined with Rice-Ramsperger-Kassel-Marcus and radiationless transition theories
. 126.
2007
Energetics of the dipole flip-flop motion in a ferroelectric polymer chain
. 126.
2007
Ab initio
/Rice-Ramsperger-Kassel-Marcus study of the singlet C
4
H
4
potential energy surface and of the reactions of C
2
(
X
1
Σ
g
+
) with C
4
H
4
(
X
1
A
1
g
+
) and C(
1
D) with C
3
H
4
(allene and methylacetylene)
. 125.
2006
Photoluminescence of oxygen-deficient defects in germanium oxides: A quantum chemical study
. 125.
2006
Photodissociation dynamics of pyrimidine
. 124.
2006
Infrared vibrational spectroscopy of
cis
-dichloroethene in Rydberg states - art. no. 064310
. 124.
2006
Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states
. 123.
2005
Temperature and pressure dependences of tunneling rate constant: Density-functional theory potential-energy surface for H-atom transfer in the fluorene-acridine system
. 123.
2005
Photodissociation dynamics of pyridine
. 123.
2005
Self-organization in protein folding and the hydrophobic interaction
. 123.
2005
Photoluminescence of oxygen-containing surface defects in germanium oxides: A theoretical study
. 123.
2005
Photodissociation of benzene under collision-free conditions:: An
ab initio
/Rice-Ramsperger-Kassel-Marcus study
. 120:7008-7017.
2004
Excluded volume entropic effects on protein unfolding times and intermediary stability
. 120:2475-2481.
2004
Quantum chemical modeling of photoabsorption and photoluminescence of the [AlO
4
]
0
defect in bulk SiO
2
. 119:11408-11414.
2003
H and CH3 eliminations in the photodissociation of chlorotoluene
. 119:7701-7704.
2003
Accurate prediction of excitation energies to high-lying Rydberg electronic states: Rydberg states of acetylene as a case study
. 119:6581-6587.
2003
Finite size scaling of structural transitions in a simulated protein with secondary and tertiary structure
. 119:1174-1180.
2003
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
. 117:10534-10547.
2002
Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction system
. 117:7055-7067.
2002
Quantization of the 3x3 nonadiabatic coupling matrix for three coupled states of the C
2
H molecule
. 117:991-1000.
2002
Photoluminescence of silanone and dioxasilyrane groups in silicon oxides: A theoretical study
. 116:9889-9896.
2002
Experimental and theoretical investigations of the O(
1
D
) reaction with cyclopropane
. 116:8292-8299.
2002
Ab initio study of the reaction mechanism of CO2 with Ti atom in the ground and excited electronic states
. 116:5633-5642.
2002
A globally smooth
ab initio
potential surface of the 1
A′
state for the reaction S(
1
D
)+H
2
. 116:4124-4134.
2002
Stripping dynamics in the reactions of electronically excited carbon atoms, C(
1
D
), with ethylene and propylene-production of propargyl and methylpropargyl radicals
. 116:1318-1324.
2002
Red and near-infrared photoluminescence from silica-based nanoscale materials: Experimental investigation and quantum-chemical modeling
. 116:281-294.
2002
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. III. 1,2-butadiene, H2CCCH(CH3) (X(1)A(')) - a non-Rice-Ramsperger-Kassel-Marcus system?
. 115:5107-5116.
2001
Unimolecular decomposition of chemically activated triplet C4HD3 complexes: A combined crossed-beam and ab initio study
. 115:5117-5125.
2001
Computational formulas for symmetry-forbidden vibronic spectra and their application to n-pi* transition in neat acetone
. 115:4080-4094.
2001
The study of conical intersections between consecutive pairs of the five lowest (2)A(') states of the C2H molecule
. 115:3673-3689.
2001
O(
1
D
) reaction with cyclopropane: Evidence of O atom insertion into the C-C bond
. 115:7-10.
2001
The role of the ground and excited potential energy surfaces in the O(
1
D and
3
P)+SiH
4
reactions: A theoretical study
. 114:10816-10834.
2001
Branching ratios of C
2
products in the photodissociation of C
2
H at 193 nm
. 114:9821-9831.
2001
Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C6H5 reaction over the ground electronic state
. 114:8421-8435.
2001
Degenerate conical intersections: The interaction between the 3 (2)A(') and 4 (2)A(') electronic states of C2H as a case study
. 114:5109-5112.
2001
Structure of the acetone liquid/vapor interface
. 114:1837-1843.
2001
Chemical dynamics of cyclopropynylidyne (
c
-C
3
H;X
2
B
2
) formation from the reaction of C(
1
D
) with acetylene, C
2
H
2
(
X
1
Σ
g
+
)
. 114:231-239.
2001
Reaction dynamics of S(D-1)+H-2/D-2 on a new ab initio potential surface
. 114:320-330.
2001
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. I. The 1,3-butadiene molecule, H2CCHCHCH2(X(1)A ')
. 113:9622-9636.
2000
A combined crossed beam and ab initio investigation on the reaction of carbon species with C4H6 isomers. II. The dimethylacetylene molecule, H3CCCCH3(X(1)A(1g))
. 113:9637-9648.
2000
A combined crossed beam and ab initio investigation on the reaction of carbon species with C
4
H
6
isomers. I. The 1,3-butadiene molecule, H
2
CCHCHCH
2
(X
1
A′)
. 113:9622-9636.
2000
A combined crossed beam and ab initio investigation on the réaction of carbon species with C
4
H6 isomers. II. The dimethylacetylene molecule, H
3
CCCCH
3
(X
1
A
1g
)
. 113:9637-9648.
2000
Probing the nature of surface intersection by ab initio calculations of the nonadiabatic coupling matrix elements: A conical intersection due to bending motion in C2H
. 112:10703-10706.
2000
Rydberg states of propyne at 6.8-10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculation
. 112:7384-7393.
2000
Ab initio study of the n-pi(*) electronic transition in acetone: Symmetry-forbidden vibronic spectra
. 111:205-215.
1999
Toward the understanding of ethylene photodissociation: Theoretical study of energy partition in products and rate constants
. 110:10810-10820.
1999
Crossed-beam reaction of carbon atoms with hydrocarbon molecules. V. Chemical dynamics of n-C4H3 formation from reaction of C(P-3(j)) with allene, H2CCCH2(X(1)A(1))
. 110:10330-10344.
1999
Ab initio study on the reaction mechanism of ozone with the chlorine atom
. 109:10847-10852.
1998
Ab initio
/RRKM approach toward the understanding of ethylene photodissociation
. 109:2748-2761.
1998
Ab initio
calculations of radiationless transitions between excited and ground singlet electronic states of ethylene
. 108:2044-2055.
1998
Theoretical study of vibronic spectra and photodissociation pathways of methane
. 106:2612-2620.
1997
On the theoretical investigation of vibronic spectra of ethylene by ab initio calculations of the Franck-Condon factors
. 105:9007-9020.
1996
A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states
. 105:6439-6454.
1996
Density functional study of the global potential energy surfaces of the [H,C,N,O](+) system in doublet and quartet states
. 105:3187-3205.
1996
Ab initio molecular orbital study of the HCO+O-2 reaction: Direct versus indirect abstraction channels
. 105:2346-2352.
1996
STM images of guanine on graphite surface and the role of tip-sample interaction
. 105:3747-3752.
1996
MODIFICATION OF THE GAUSSIAN-2 THEORETICAL-MODEL - THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIES
. 103:7414-7421.
1995
AN AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE OF THE NH2+NO2 REACTION
. 103:5640-5649.
1995
AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE FOR THE REACTION OF C2H3 WITH H-2 AND RELATED REACTIONS
. 103:3440-3449.
1995
CONTROL OF LONG-TIME DEPENDENCE OF CO BINDING TO HEME SYSTEMS BY INHOMOGENEOUS SPREAD IN ELECTRONIC PREFACTOR
. 102:1225-1229.
1995
REASSIGNMENT OF THE VIBRATIONAL STRUCTURE OF THE HUGGINS ABSORPTION-BAND OF OZONE
. 101:5431-5437.
1994
AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE FOR THE NH+NO2 REACTION
. 101:3916-3922.
1994
AN ASSIGNMENT OF THE STRUCTURED FEATURES IN THE HARTLEY BAND ABSORPTION-SPECTRUM OF OZONE
. 100:3407-3414.
1994
Preconditioned complex generalized minimal residual algorithm for dense algebraic variational equations in quantum reactive scattering
. 99:2739-2751.
1993
The nature and role of quantized transition states in the accurate quantum dynamics of the reaction O+H
2
→OH+H
. 98:342-362.
1993
Complex generalized minimal residual algorithm for iterative solution of quantum-mechanical reactive scattering equations
. 97:8322-8333.
1992
NONADIABATIC ELECTRONIC SPIN TRANSITION IN LIGAND-HEME PROTEIN-BINDING KINETICS AND THE INFLUENCE OF THE HEME FE MOLECULAR ENVIRONMENT
. 96:387-398.
1992
State-selected chemical reaction dynamics at the S matrix level: Final-state specificities of near-threshold processes at low and high energies
. 96:4313-4323.
1992
Benchmark calculations of thermal reaction rates. I. Quantal scattering theory
. 94:2040-2044.
1991
CO BINDING TO HEMOGLOBIN - SPIN-TUNNELING TEMPERATURE-DEPENDENCE, FE ELECTRONIC STATES, AND ELECTRONIC EFFECTS ON NONADIABATIC DYNAMICS
. 88:6228-6232.
1988
THE EFFECT OF VIBRATIONAL-EXCITATION ON THE 225 NM ABSORPTION-SPECTRUM OF OCS - A NON-CONDON ANALYSIS
. 86:610-617.
1987
Redox-insensitive molecular force constants
. 85:2227-2231.
1986
Magnetic circular dichroism of low symmetry cupric sites
. 82:1212-1230.
1985
Spectral moments of vibrationally excited components of continuous vibronic spectra
. 79:5780-5784.
1983
Vibrational relaxation in ozone recombination
. 76:5902-5916.
1981
Transfer of protons through "pure" ice I
h
single crystals. III. Extrinsic versus intrinsic polarization; surface versus volume conduction
. 54:26-33.
1971
A survey of ab initio conical intersections for the H+H-2 system
2003
Quantized dynamical bottlenecks and transition state control of the reaction of D with H
2
:: Effect of varying the total angular momentum
2000
Lattice model simulation of interchain protein interactions and the folding dynamics and dimerization of the GCN4 Leucine zipper (vol 128, art no 045106, 2008)
2008
Research
category
CHEMISTRY, PHYSICAL
Category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Category
Identifiers
International Standard Serial Number (ISSN)
0021-9606
Electronic International Standard Serial Number (EISSN)
1089-7690
Other
journal abbreviation
J CHEM PHYS