Journal of Chemical Physics - Texas A&M University (TAMU) Scholar

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Determination of /' interface free energy for solid state precipitation in Ni-Al alloys from molecular dynamics simulation.. 161:041102. 2024
Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule.. 161:044311. 2024
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties.. 160:204706. 2024
Interface-modulated kinetic differentials in electron and hole transfer rates as a key design principle for redox photocatalysis by Sb2VO5/QD heterostructures.. 160:194703. 2024
Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results.. 160:134309. 2024
Effect of polyacid architecture and polycation molecular weight on lateral diffusion within multilayer films.. 160:121101. 2024
An entropic theory of homogeneous ice nucleation in non-ionic aqueous solutions.. 160:101101. 2024
Efficiency of charge transfer in changing the dissociation dynamics of OD+ transients formed after the photo-fragmentation of D2O.. 159:094301. 2023
An extreme value statistics model of heterogeneous ice nucleation for quantifying the stability of supercooled aqueous systems.. 159:064511. 2023
Effects of hole transporting PEDOT:PSS on the photoemission of upconverted hot electron in Mn-doped CdS/ZnS quantum dots.. 159:054703. 2023
Polysulfide cluster formation, surface reaction, and role of fluorinated additive on solid electrolyte interphase formation at sodium-metal anode for sodium-sulfur batteries.. 158:124706-124706. 2023
Strongly coupled intermediate electronic states in one-color two-photon single valence ionization of O2.. 158:024303-024303. 2023
Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach.. 157:154501-154501. 2022
End-exclusion zones in strongly stretched, molten polymer brushes of arbitrary shape.. 155:224901. 2021
Liquid state properties of SEI components in dimethoxyethane.. 155:124701-124701. 2021
Localized high concentration electrolytes decomposition under electron-rich environments.. 154:104702-104702. 2021
Angle-independent plasmonic substrates for multi-mode vibrational strong coupling with molecular thin films.. 154:104305-104305. 2021
Formation free energy of an i-mer at spinodal.. 154:234108-234108. 2021
Polyamorphism in vapor-deposited 2-methyltetrahydrofuran: A broadband dielectric relaxation study. 154:024502-024502. 2021
Size-dependent dark exciton properties in cesium lead halide perovskite quantum dots.. 153:184703-184703. 2020
Comparison of intermolecular energy transfer from vibrationally excited benzene in mixed nitrogen-benzene baths at 140 K and 300 K.. 153:144116-144116. 2020
A study of the translational temperature dependence of the reaction rate constant between CH3CN and Ne+ at low temperatures.. 153:124305-124305. 2020
Distinguishing resonance symmetries with energy-resolved photoion angular distributions from ion-pair formation in O2 following two-photon absorption of a 9.3 eV femtosecond pulse.. 153:021103-021103. 2020
Impact of particle arrays on phase separation composition patterns.. 152:224902-224902. 2020
Comparing steady state photothermalization dynamics in copper and gold nanostructures. 152:061101-061101. 2020
Disentangling different modes of mobility for triphenylphosphine oxide adsorbed on alumina.. 152:054718-054718. 2020
Physical vapor deposition of a polyamorphic system: Triphenyl phosphite. 153:124511-124511. 2020
Li2S growth on graphene: Impact on the electrochemical performance of Li-S batteries.. 152:014701-014701. 2020
Transition path dynamics in the binding of intrinsically disordered proteins: A simulation study.. 151:235101. 2019
Type-II heterostructures of -V2O5 nanowires interfaced with cadmium chalcogenide quantum dots: Programmable energetic offsets, ultrafast charge transfer, and photocatalytic hydrogen evolution.. 151:224702-224702. 2019
Dissociative photoionization of NO across a shape resonance in the XUV range using circularly polarized synchrotron radiation.. 151:174305-174305. 2019
On the determination of absorption cross section of colloidal lead halide perovskite quantum dots.. 151:154706-154706. 2019
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach.. 151:121102-121102. 2019
Energetic hot electrons from exciton-to-hot electron upconversion in Mn-doped semiconductor nanocrystals.. 151:120901-120901. 2019
Nudged elastic band method for solid-solid transition under finite deformation. 151:054110-054110. 2019
Extension of the Einstein molecule method for solid free energy calculation to non-periodic and semi-periodic systems. 151:054105-054105. 2019
A comprehensive assessment of the low-temperature thermal properties and thermodynamic functions of CeO2.. 151:044202-044202. 2019
A hybrid, bottom-up, structurally accurate, Go-like coarse-grained protein model.. 151:044111-044111. 2019
Heavy-atom effects on intramolecular singlet fission in a conjugated polymer.. 151:044902-044902. 2019
Probing molecular bond-length using molecular-frame photoelectron angular distributions.. 150:174306-174306. 2019
Hypervelocity cluster ion impacts on free standing graphene: Experiment, theory, and applications.. 150:160901-160901. 2019
Evidence for lambda doublet propensity in the UV photodissociation of ozone.. 151:224302-224302. 2019
Formation free energies of clusters at high supersaturations.. 151:134111-134111. 2019
Comparison of KBr and NaCl effects on the glass transition temperature of hydrated layer-by-layer assemblies.. 149:163317-163317. 2018
"Trampoline" ejection of organic molecules from graphene and graphite via keV cluster ions impacts.. 148:144309-144309. 2018
Inferring properties of disordered chains from FRET transfer efficiencies.. 148:123329-123329. 2018
Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories.. 148:024902. 2018
Nascent O2 (a 1g, v = 0, 1) rotational distributions from the photodissociation of jet-cooled O3 in the Hartley band.. 149:134309-134309. 2018
Non-statistical intermolecular energy transfer from vibrationally excited benzene in a mixed nitrogen-benzene bath.. 149:134101-134101. 2018
Two-body perturbation theory versus first order perturbation theory: A comparison based on the square-well fluid.. 147:214108-214108. 2017
A method of extracting speed-dependent vector correlations from 2 + 1 REMPI ion images.. 147:013947-013947. 2017
Two-photon-absorption line strengths for nitric oxide: Comparison of theory and sub-Doppler, laser-induced fluorescence measurements.. 146:124311-124311. 2017
Ejection-ionization of molecules from free standing graphene.. 146:084308-084308. 2017
The collision of a hypervelocity massive projectile with free-standing graphene: Investigation of secondary ion emission and projectile fragmentation.. 146:054305-054305. 2017
Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region.. 145:224304-224304. 2016
High order harmonic generation from SF6: Deconvolution of macroscopic effects.. 145:224305-224305. 2016
Silicon-wall interfacial free energy via thermodynamics integration.. 145:184702-184702. 2016
Conformation-specific spectroscopy of alkyl benzyl radicals: Effects of a radical center on the CH stretch infrared spectrum of an alkyl chain.. 145:124314-124314. 2016
Anisotropic parallel self-diffusion coefficients near the calcite surface: A molecular dynamics study.. 145:084702-084702. 2016
Pseudogap and anharmonic phonon behavior in Ba8Ga16Ge30: An NMR study.. 145:054702-054702. 2016
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.. 145:074109-074109. 2016
Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide.. 145:044710-044710. 2016
Photodissociation dynamics of OCS near 214 nm using ion imaging.. 145:024310-024310. 2016
Resolving the energy and temperature dependence of C6H6 () collisional relaxation via time-dependent bath temperature measurements.. 145:014308-014308. 2016
Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene.. 144:224310-224310. 2016
The free energy of the metastable supersaturated vapor via restricted ensemble simulations. III. An extension to the Corti and Debenedetti subcell constraint algorithm.. 144:144503-144503. 2016
Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies.. 144:124512-124512. 2016
Single impacts of keV fullerene ions on free standing graphene: Emission of ions and electrons from confined volume.. 143:164302-164302. 2015
The role of intermolecular interactions in the prediction of the phase equilibria of carbon dioxide hydrates.. 143:094506-094506. 2015
Computational study of trimer self-assembly and fluid phase behavior.. 142:164901-164901. 2015
Hypervelocity nanoparticle impacts on free-standing graphene: a sui generis mode of sputtering.. 142:044308-044308. 2015
Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology.. 142:044501-044501. 2015
Collision induced ultraviolet structure in nitrogen radar REMPI spectra.. 141:244301-244301. 2014
Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system.. 141:234507-234507. 2014
Role of solvation in pressure-induced helix stabilization.. 141:22D522-22D522. 2014
Insights into DNA-mediated interparticle interactions from a coarse-grained model.. 141:184901-184901. 2014
Water transport through functionalized nanotubes with tunable hydrophobicity.. 141:18C532-18C532. 2014
High-resolution photoabsorption spectrum of jet-cooled propyne.. 141:114303-114303. 2014
Vibrationally specific photoionization cross sections of acrolein leading to the XA' ionic state.. 141:094301-094301. 2014
Low-temperature collisional quenching of NO A(2)(+)(v' = 0) by NO(X(2)) and O2 between 34 and 109 K.. 141:074313-074313. 2014
Brownian dynamics simulations of nanosheet solutions under shear.. 141:024905-024905. 2014
Equilibrium limit of thermal conduction and boundary scattering in nanostructures.. 140:244112-244112. 2014
A unified model for simulating liquid and gas phase, intermolecular energy transfer: N + CF collisions.. 140:194103-194103. 2014
Interchannel coupling effects in the valence photoionization of SF6.. 140:204305-204305. 2014
Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane.. 140:164315-164315. 2014
The complex scaled multiconfigurational time-dependent Hartree-Fock method for studying resonant states: application to the 2s2 He Feshbach resonance.. 140:094305-094305. 2014
Rotational defects in cyclotrimethylene trinitramine (RDX) crystals.. 140:044512. 2014
Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: vibrations and structure of its excited S(1)(,(*)) electronic state.. 140:034305-034305. 2014
A theoretical study of hydrated molecular clusters of amines and dicarboxylic acids.. 139:064312-064312. 2013
Measuring the internal energies of species emitted from hypervelocity nanoprojectile impacts on surfaces using recalibrated benzylpyridinium probe ions.. 138:214301-214301. 2013
Direct measurements of collisionally broadened Raman linewidths of CO2 S-branch transitions.. 138:024201-024201. 2013
On calculation of thermal conductivity from Einstein relation in equilibrium molecular dynamics.. 137:014106-014106. 2012
Pair diffusion, hydrodynamic interactions, and available volume in dense fluids.. 137:034110-034110. 2012
Communication: phase transitions, criticality, and three-phase coexistence in constrained cell models.. 136:201101-201101. 2012
Near-threshold shape resonance in the photoionization of 2-butyne.. 136:154303-154303. 2012
Electron scattering by methanol and ethanol: a joint theoretical-experimental investigation.. 136:114311-114311. 2012
A method for the determination of speed-dependent semi-classical vector correlations from sliced image anisotropies (vol 135, 094201, 2011). 136:219901-219901. 2012
A method for the determination of speed-dependent semi-classical vector correlations from sliced image anisotropies.. 135:094201-094201. 2011
Control of nitromethane photoionization efficiency with shaped femtosecond pulses.. 134:154301-154301. 2011
Paired hydrogen bonds in the hydrogen halide homodimer (HI)2.. 134:064317-064317. 2011
Nanocatalyst structure as a template to define chirality of nascent single-walled carbon nanotubes.. 134:014705-014705. 2011
Structural and dynamical analysis of monodisperse and polydisperse colloidal systems.. 133:224901-224901. 2010
A ground state morphed intermolecular potential for the hydrogen bonded and van der Waals isomers in OC:HI and a prediction of an anomalous deuterium isotope effect.. 133:184305-184305. 2010
Macromolecular crowding effects on protein-protein binding affinity and specificity.. 133:205101-205101. 2010
Shell-anchor-core structures for enhanced stability and catalytic oxygen reduction activity.. 133:134705-134705. 2010
Electronic-resonance-enhanced coherent anti-Stokes Raman scattering of nitric oxide: saturation and Stark effects.. 133:084310-084310. 2010
Input vector optimization of feed-forward neural networks for fitting ab initio potential-energy databases.. 132:204103-204103. 2010
Erratum: Relationship between thermodynamics and dynamics of supercooled liquids [J. Chem. Phys. 125, 076102 (2006)]. 132:169904-169904. 2010
Recrystallization of picosecond laser-melted ZnO nanoparticles in a liquid: a molecular dynamics study.. 132:164504-164504. 2010
Vibronics and plasmonics based graphene sensors.. 132:125102-125102. 2010
Polypeptides in alpha-helix conformation perform as diodes.. 132:065102-065102. 2010
Extrapolated high-order propagators for path integral Monte Carlo simulations.. 132:044103-044103. 2010
Nanotube nucleation versus carbon-catalyst adhesion--probed by molecular dynamics simulations.. 131:224501-224501. 2009
Ring-breaking electron attachment to uracil: Following bond dissociations via evolving resonances (vol 128, 174302, 2008). 131:249901-249901. 2009
Computing the viscosity of supercooled liquids. II. Silica and strong-fragile crossover behavior.. 131:164505-164505. 2009
Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database.. 131:124127-124127. 2009
Modeling the phase behavior of polydisperse rigid rods with attractive interactions with applications to single-walled carbon nanotubes in superacids.. 131:084901-084901. 2009
Mechanism of carbon nanotubes unzipping into graphene ribbons.. 131:031105-031105. 2009
Protonation of O2 adsorbed on a Pt3 island supported on transition metal surfaces.. 131:044709-044709. 2009
Spectroscopic investigations and potential energy surfaces of the ground and excited electronic states of 1,3-benzodioxan.. 131:044302-044302. 2009
Computing the viscosity of supercooled liquids.. 130:224504-224504. 2009
DNA origami impedance measurement at room temperature.. 130:171101-171101. 2009
Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations.. 130:184102-184102. 2009
Phase equilibrium of colloidal suspensions with particle size dispersity: a Monte Carlo study.. 130:194902-194902. 2009
Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks.. 130:134101-134101. 2009
Structure of polyamidoamide dendrimers up to limiting generations: a mesoscale description.. 130:144902-144902. 2009
Molecular biosensor based on a coordinated iron complex.. 130:105101-105101. 2009
Mode-specific photoionization dynamics of a simple asymmetric target: OCS.. 130:044302-044302. 2009
Molecular dynamics simulations of thermal resistance at the liquid-solid interface.. 129:174701-174701. 2008
Polarization and interactions of colloidal particles in ac electric fields.. 129:064513-064513. 2008
Parametrization of analytic interatomic potential functions using neural networks.. 129:044111-044111. 2008
The free energy of the metastable supersaturated vapor via restricted ensemble simulations. II. Effects of constraints and comparison with molecular dynamics simulations.. 128:234310-234310. 2008
Impedance measurements on a DNA junction.. 128:201103-201103. 2008
Local reactivity of O2 with Pt3 on Co3Pt and related backgrounds.. 128:204701-204701. 2008
Perturbative theory and modeling of electronic-resonance-enhanced coherent anti-Stokes Raman scattering spectroscopy of nitric oxide.. 128:174308-174308. 2008
Ring-breaking electron attachment to uracil: following bond dissociations via evolving resonances.. 128:174302-174302. 2008
Nanomicrointerface to read molecular potentials into current-voltage based electronics.. 128:114711-114711. 2008
Multivariate analysis of homogeneous nucleation rate measurements. Nucleation in the p-toluic acid/sulfuric acid/water system.. 128:064508-064508. 2008
Study of thermal properties of the metastable supersaturated vapor with the integral equation method.. 128:054305-054305. 2008
Biatomic substrates for bulk-molecule interfaces: the PtCo-oxygen interface.. 127:244706-244706. 2007
Density functional theory for the photoionization dynamics of uracil.. 127:234317-234317. 2007
Calculation of conformation-dependent biomolecular forces.. 127:175104-175104. 2007
Confinement, entropy, and single-particle dynamics of equilibrium hard-sphere mixtures.. 127:154513-154513. 2007
Molecular dynamics simulations of signal transmission through a glycine peptide chain.. 127:134708-134708. 2007
The free energy of the metastable supersaturated vapor via restricted ensemble simulations.. 127:154505-154505. 2007
Direct approach for the electron transport through molecules.. 127:111106-111106. 2007
Experimental and theoretical study of reactivity trends for methanol on Co/Pt(111) and Ni/Pt(111) bimetallic surfaces.. 127:114707-114707. 2007
How short-range attractions impact the structural order, self-diffusivity, and viscosity of a fluid.. 127:044502-044502. 2007
Vibrationally resolved photoionization dynamics of CF4 in the D 2A1 state.. 127:044312-044312. 2007
Does confining the hard-sphere fluid between hard walls change its average properties?. 126:244708-244708. 2007
Quasibound continuum states in SiF4 (D2A1) photoionization: photoelectron-vibrational coupling.. 126:244309-244309. 2007
Electronic and structural properties of oligophenylene ethynylenes on Au(111) surfaces.. 126:184706-184706. 2007
Erratum: Excess-entropy-based anomalies for a waterlike fluid [J. Chem. Phys. 125, 244502 (2006)]. 126:189901-189901. 2007
Molecular frame and recoil frame photoelectron angular distributions from dissociative photoionization of NO2.. 126:054307-054307. 2007
Effect of nuclear motion on the absorption spectrum of dipicolinic acid.. 126:024502-024502. 2007
Initial stage of spinodal decomposition in a rigid-rod system.. 126:034903-034903. 2007
Computation of the nonhomogeneous equilibrium states of a rigid-rod solution.. 125:214906. 2006
Excess-entropy-based anomalies for a waterlike fluid.. 125:244502-244502. 2006
Equilibrium adsorption on single and aggregated nanospheres.. 125:174702-174702. 2006
Intensity enhancement of the vibrational spectrum of oxygen when attached to a platinum nanocluster.. 125:174302-174302. 2006
Anisotropy of photofragment recoil as a function of dissociation lifetime, excitation frequency, rotational level, and rotational constant.. 125:133316-133316. 2006
Launching a particle on a ring: b2u-->ke2g ionization of C6F6.. 125:164316-164316. 2006
Relationship between thermodynamics and dynamics of supercooled liquids.. 125:076102-076102. 2006
Fluorescence and ultraviolet absorption spectra and structure of coumaran and its ring-puckering potential energy function in the S1(pi,pi*) excited state.. 125:34308-034308. 2006
Friction and tribochemical reactions occurring at shearing interfaces of nanothin silver films on various substrates.. 124:174703-174703. 2006
Transient behavior at the nanoscale.. 124:171102-171102. 2006
Photodissociation of the BrO radical using velocity map ion imaging: excited state dynamics and accurate D0(0)(BrO) evaluation.. 124:134304-134304. 2006
Gradient symplectic algorithms for solving the radial Schrodinger equation.. 124:054106-054106. 2006
Temperature-induced crystallization in concentrated suspensions of multiarm star polymers: a molecular dynamics study.. 124:044905-044905. 2006
Prediction of molecular-dynamics simulation results using feedforward neural networks: reaction of a C2 dimer with an activated diamond (100) surface.. 123:224711-224711. 2005
The UV photodissociation dynamics of ClO radical using velocity map ion imaging.. 123:174303-174303. 2005
Assessment of phenomenological models for viscosity of liquids based on nonequilibrium atomistic simulations of copper.. 123:104506-104506. 2005
Photoelectron trapping in N2O 7sigma-->ksigma resonant ionization.. 123:014307-014307. 2005
Long-range many-body polyelectrolyte bridging interactions.. 122:204902-204902. 2005
Ozonolysis of alpha-pinene and beta-pinene: kinetics and mechanism.. 122:114308-114308. 2005
Fluorescence correlation spectroscopy studies of diffusion of a weak polyelectrolyte in aqueous solutions.. 122:14907-014907. 2005
The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories.. 121:16-27. 2004
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals.. 120:10240-10246. 2004
Near-infrared spectra and rovibrational dynamics on a four-dimensional ab initio potential energy surface of (HBr)2.. 120:10426-10441. 2004
Dissociative photoionization of N(2)O in the region of the N(2)O(+)(B (2)Pi) state studied by ion-electron velocity vector correlation.. 120:8226-8240. 2004
Near threshold photoionization of the ground and first excited states of C(2).. 120:6010-6018. 2004
Radiation damage of biosystems mediated by secondary electrons: resonant precursors for uracil molecules.. 120:7446-7455. 2004
Low-energy electron scattering by cubane: resonant states and Ramsauer-Townsend features from quantum calculations in the gas phase.. 120:4172-4181. 2004
Dynamical multiple-time stepping methods for overcoming resonance instabilities.. 120:8-13. 2004
Mode-specific photoelectron scattering effects on CO2(+)(C2Sigmag+) vibrations.. 120:612-622. 2004
An extended Heisenberg model for conjugated hydrocarbons. II. Kekule basis. 119:11011-11016. 2003
Detailed dynamics of a complex photochemical reaction: Cis-trans photoisomerization of stilbene. 119:10658-10666. 2003
Studies of Ar : HBr using fast scan submillimeter-wave and microwave coaxial pulsed jet spectrometers with sub-kHz precision. 119:10687-10695. 2003
Laser-induced fluorescence, electronic absorption, infrared and Raman spectra, and ab initio calculations of 1,2-dihydronaphthalene: Investigation of the out-of-plane ring modes for the ground and S-1(pi,pi(*)) excited states. 119:2557-2568. 2003
Complete description of linear molecule photoionization achieved by vector correlations using the light of a single circular polarization. 118:9653-9663. 2003
Trapped metastable anions in low-energy electron scattering from C-20 clusters. 118:4013-4024. 2003
Supramolecular structure of helical ribbons self-assembled from a -sheet peptide. 118:389-397. 2003
An extended Heisenberg model for conjugated hydrocarbons. 117:9977-9982. 2002
Vector correlations in dissociative photoionization of O-2 in the 20-28 eV range. II. Polar and azimuthal dependence of the molecular frame photoelectron angular distribution. 117:8368-8384. 2002
Dissociative photoionization of N2O in the region of the N2O+(C-2 Sigma(+)) state, studied by ion-electron velocity vector correlation. 117:9248-9257. 2002
First principles determination of the photoelectron spectrum of LiH-. 117:5757-5763. 2002
Total cross sections and molecular frame photoelectron angular distributions in the N 1s photoionization of N-2: An investigation of electron correlation effects. 117:4348-4360. 2002
Gradient symplectic algorithms for solving the Schrodinger equation with time-dependent potentials. 117:1409-1415. 2002
Unimolecular decomposition of nitrooxyalkyl radicals from NO3-isoprene reaction. 116:9721-9728. 2002
Gas phase trapped ion studies of collisionally formed MgC60+ complexes. 116:10201-10211. 2002
Theoretical studies of cross sections and photoelectron angular distributions in the valence photoionization of molecular oxygen. 116:8863-8875. 2002
Spectroscopic determination of the two-dimensional vibrational potential energy surfaces for the ring-puckering and ring-flapping modes of indan in its S-0 and S-1(pi,pi(*)) electronic states. 116:6648-6655. 2002
Mean-field resonating-valence-bond theory for unpaired π-electrons in benzenoid carbon species. 116:4735-4748. 2002
Low-energy resonant structures in electron scattering from C-20 fullerene. 116:2811-2824. 2002
Analysis of a dinitro-based molecular device. 116:1671-1683. 2002
Calculation of the chemical potential of chain molecules using the staged particle deletion scheme. 115:8231-8237. 2001
A fourth-order real-space algorithm for solving local Schrodinger equations. 115:6841-6846. 2001
Structure and thermodynamic stability of the OsC and OsC2 molecules by theoretical calculations and by Knudsen cell mass spectrometry. 115:4496-4501. 2001
Differentiation of the ground vibrational and global minimum structures in the Ar : HBr intermolecular complex. 115:899-911. 2001
Studies of angular distributions and cross sections for photodetachment from the oxygen molecular anion. 114:9350-9360. 2001
Fourth order gradient symplectic integrator methods for solving the time-dependent Schrodinger equation. 114:7338-7341. 2001
Resonantly amplified vibronic symmetry breaking. 114:8240-8243. 2001
Electron propagator method with a multiconfigurational second-order perturbation theory wave function as the initial state in the fermion operator block. 114:5124-5136. 2001
Excitation of the symmetry forbidden bending mode in molecular photoionization. 114:4496-4504. 2001
Electron scattering from gaseous SF6: Comparing calculations with experiments. 114:3429-3439. 2001
Asymptotic speed ratio in a free helium jet. 115:10261-10264. 2001
Undulation, dilation, and folding of a layered block copolymer. 114:984-992. 2001
Angular distributions of scattered electrons from gaseous benzene molecules. 113:10044-10050. 2000
Multichannel Schwinger study of C 1s photoionization of acetylene. 113:1843-1851. 2000
Structure and dynamics of N-2-IH. 113:249-257. 2000
Ground and excited Hubbard states for buckminsterfullerene with uniform and alternating bond strengths. 112:8233-8240. 2000
Fluorescence and electronic absorption spectra of phthalan: Two-dimensional vibrational potential energy surface for the ring-puckering and flapping in the S(1)(pi,pi(*)) state. 112:6700-6706. 2000
Periodic ab initio calculations of orthoboric acid. 113:3338-3343. 2000
Purely theoretical electron-impact ionization cross-sections of silicon hydrides and silicon fluorides obtained from explicitly correlated methods. 113:8-17. 2000
Resolving the controversy over the second ionization potential of the nitrate free radical NO3. 112:4572-4578. 2000
One-particle resonances in low-energy electron scattering from C-60. 111:6769-6786. 1999
The outer valence photoionization of acetylene. 111:6290-6299. 1999
The structure and ground state dynamics of Ar-IH. 111:5764-5770. 1999
State-resolved collisional quenching of highly vibrationally excited pyridine by water: The role of strong electrostatic attraction in VRT energy transfer. 111:3517-3525. 1999
Adsorption of human serum albumin: Dependence on molecular architecture of the oppositely charged surface. 110:10153-10161. 1999
The unimolecular dissociation of vinylcyanide: A theoretical investigation of a complex multichannel reaction. 110:2862-2871. 1999
Slow, steady discharge regime for concentrated lead-acid cells with planar, cylindrical, and spherical electrodes. 109:10331-10338. 1998
Kinetic regimes of polyelectrolyte exchange between the adsorbed state and free solution. 109:6869-6878. 1998
Polyelectrolyte adsorption onto an initially-bare solid surface of opposite electrical charge. 109:6861-6868. 1998
Variational resonance valence bond study on the ground state of C-60 using the Heisenberg model. 109:873-880. 1998
Far-infrared spectra and two-dimensional potential energy surfaces for the out-of-plane ring vibrations of tetrahydrofuran-3-one in its S-0 and S-1(n,pi*) electronic states. 108:8884-8890. 1998
One-electron resonances and computed cross sections in electron scattering from the benzene molecule. 108:6144-6159. 1998
Far-infrared and combination-band spectra of the ring-puckering and ring-flapping vibrations of phthalan: A failure of the one-dimensional model. 108:3531-3536. 1998
Low-energy electron scattering from the water molecule: Angular distributions and rotational excitation. 108:4002-4012. 1998
Two-dimensional vibrational potential-energy surface for phthalan: The effect of large coupling on vibrational quantum states. 108:3537-3542. 1998
Chirped pulse enhancement of multiphoton absorption in molecular iodine. 108:2309-2313. 1998
Short-range effects in resonant electron-molecule scattering from van der Waals clusters. 107:8483-8490. 1997
The validity of the hard-sphere model in hydrogen bonded intermolecular interactions of HCN-HF. 107:8327-8337. 1997
Interbranch line-mixing in CO2 (10(0)1) and (02(0)1) combination bands. 107:5995-6004. 1997
Monte Carlo studies of effects of substrate size on water-substrate interaction energy and wafer structure. 107:5212-5216. 1997
Time domain modeling of spectral collapse in high density molecular gases. 106:8299-8309. 1997
Quantum control of I-2 in the gas phase and in condensed phase solid Kr matrix. 106:8486-8503. 1997
Laser induced fluorescence spectra and carbonyl wagging potential energy functions for the S-1(n, pi*) excited states of tetrahydrofuran-3-one and tetrahydrothiophen-3-one: Correlation between inversion barrier and angle strain for cyclic ketones. 106:3876-3883. 1997
A small optimal complete active space (CAS) for multiconfigurational spin tensor electron propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane. 107:5088-5093. 1997
Multiplet-specific multichannel electron-correlation effects in the photoionization of NO. 104:8989-9000. 1996
The effect of the nature of the interaction potential on cluster reaction rates. 104:9016-9026. 1996
Time resolved heat propagation in a gold crystal by means of picosecond x-ray diffraction. 104:10001-10007. 1996
Low-energy electron scattering by halomethanes: Elastic and differential cross sections for CF4. 104:6482-6490. 1996
Accurate vertical ionization potentials of CH2, NH2, and H2O using the multiconfigurational spin tensor electron propagator method (MCSTEP). 105:8170-8177. 1996
Low-lying ionization potentials of O-3 and NO2 using the multiconfigurational spin tensor electron propagator method. 105:9927-9932. 1996
FAR-INFRARED SPECTRA AND 2-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE RING-BENDING AND RING-TWISTING VIBRATIONS OF 5,6-DIHYDRO-4H-THIOPYRAN. 102:9506-9511. 1995
A GRAPHICAL UNITARY-GROUP APPROACH TO STUDY MULTIPLET SPECIFIC MULTICHANNEL ELECTRON CORRELATION-EFFECTS IN THE PHOTOIONIZATION OF O-2. 102:8493-8505. 1995
A DENSITY-FUNCTIONAL MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID NITROMETHANE. 102:8281-8282. 1995
JET-COOLED FLUORESCENCE EXCITATION SPECTRUM, CARBONYL WAGGING, AND RING-PUCKERING POTENTIAL-ENERGY FUNCTIONS OF 3-CYCLOPENTEN-1-ONE IN ITS S-1(N,PI-ASTERISK) ELECTRONIC EXCITED-STATE. 102:7789-7797. 1995
THERMAL COLLISION RATE CONSTANTS FOR SMALL NICKEL CLUSTERS OF SIZE 2-14 ATOMS. 102:7683-7699. 1995
ON THE SCATTERING OF LOW-ENERGY ELECTRONS BY SULFUR-HEXAFLUORIDE. 102:5743-5751. 1995
MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR VERTICAL IONIZATION-POTENTIALS FOR O-2 - COMPARISON TO SOME OTHER FOREFRONT METHODS USING THE SAME BASIS-SETS AND GEOMETRIES. 102:9444-9445. 1995
VIBRATIONALLY RESOLVED CROSS-SECTIONS FOR THE PHOTOIONIZATION OF CS2. 101:9548-9557. 1994
REAL-SPACE RENORMALIZATION FOR HEISENBERG MODELS ON 2-DIMENSIONAL LATTICES. 101:5841-5846. 1994
CONJUGATED-CIRCUIT COMPUTATIONS ON 2-DIMENSIONAL CARBON NETWORKS. 101:5281-5292. 1994
ROVIBRATIONALLY RESOLVED, FOURIER-TRANSFORM NEAR-INFRARED SPECTROSCOPY OF THE NU(1) AND NU(2) VIBRATIONS OF THE HCL DIMER IN A SUPERSONIC JET. 101:4593-4598. 1994
2-DIMENSIONAL VIBRATIONAL POTENTIAL-ENERGY SURFACE FOR THE RING BENDING AND TWISTING OF 1,3-OXATHIOLANE - EVIDENCE FOR THE ANOMERIC EFFECT RESULTING FROM -O-CH2-S- LINKAGES. 101:2740-2745. 1994
FAR-INFRARED SPECTRA AND 2-DIMENSIONAL POTENTIAL-ENERGY SURFACES FOR THE OUT-OF-PLANE RING VIBRATIONS OF CYCLOPENTANONE IN ITS S-0 AND S-1(N,PI-ASTERISK) ELECTRONIC STATES. 101:2772-2778. 1994
FLUORESCENCE-SPECTRA AND TORSIONAL POTENTIAL FUNCTIONS FOR TRANS-STILBENE IN ITS S-0 AND S-1(PI,PI(ASTERISK)) ELECTRONIC STATES. 100:8755-8767. 1994
CALCULATION OF LOW-ENERGY ELASTIC CROSS-SECTIONS FOR ELECTRON-CF4 SCATTERING. 100:6464-6471. 1994
INVESTIGATION OF THE GROUND VIBRATIONAL-STATE STRUCTURE OF (HCL)-CL-35 TRIMER BASED ON THE RESOLVED K-SUBSTRUCTURE, J-SUBSTRUCTURE OF THE NU(5) VIBRATIONAL BAND. 100:7101-7108. 1994
The potential energy curves of theX²_g,a⁴_u,A²_u,b⁴_g,B²_g,²_u, andc⁴_ustates of O⁺₂obtained using the multiconfigurational spin tensor electron propagator method. 100:6514-6519. 1994
JET-COOLED FLUORESCENCE EXCITATION-SPECTRA AND CARBONYL WAGGING AND RING-PUCKERING POTENTIAL-ENERGY FUNCTIONS OF CYCLOBUTANONE AND ITS 2,2,4,4-D(4) ISOTOPOMER IN THE S-1(N,PI-ASTERISK) ELECTRONIC EXCITED-STATE. 100:3455-3462. 1994
IONIZATION-POTENTIALS OF CH2 - A COMPARISON OF THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD WITH BENCHMARK FULL CONFIGURATION-INTERACTION AND LARGE-SCALE MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS. 100:2947-2952. 1994
THE POTENTIAL-ENERGY CURVES OF THE X(2)PI(G), A(4)PI(U), A(2)PI(U), B(4)SIGMA(-)(G), B(2)SIGMA(-)(G), (2)PI(U), AND C(4)SIGMA(-)(U) STATES OF O-2(+) OBTAINED USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD. 100:6514-6519. 1994
A HIGH-REPETITION-RATE, PICOSECOND HARD X-RAY SYSTEM, AND ITS APPLICATION TO TIME-RESOLVED X-RAY-DIFFRACTION. 99:869-875. 1993
THE EFFECTS OF COLLISION MASS AND POTENTIAL ON THE ENERGY-TRANSFER IN THERMAL COLLISIONS OF GAS-PHASE CLUSTERS. 99:1178-1184. 1993
JET-COOLED FLUORESCENCE EXCITATION-SPECTRA, CONFORMATION, AND CARBONYL WAGGING POTENTIAL-ENERGY FUNCTION OF CYCLOPENTANONE AND ITS DEUTERATED ISOTOPOMERS IN THE S-1 (N,PI-ASTERISK) ELECTRONIC EXCITED-STATES. 98:6129-6137. 1993
SPECTROSCOPIC CHARACTERIZATION OF THE HYDROGEN-BONDED OC-HI IN SUPERSONIC JETS. 98:1761-1767. 1993
THE DETERMINATION OF ELECTRON-AFFINITIES OF THE OPEN-SHELL SYSTEMS C AND CH2 USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD. 98:8790-8800. 1993
RESONANCES AND THE EFFECTS OF INTERCHANNEL COUPLING IN THE PHOTOIONIZATION OF CS2. 97:6384-6395. 1992
INVERSION OF EXPERIMENTAL-DATA AND ABINITIO STUDIES OF A PSEUDO-ATOM-DIATOM MODEL FOR THE VIBRATIONAL DYNAMICS OF HCN-HF. 97:2209-2223. 1992
A COINCIDENCE COUNTING STUDY OF POLYATOMIC ION INDUCED SPUTTERING. 96:8171-8176. 1992
FAR-INFRARED SPECTRA AND HINDERED PSEUDOROTATION OF 1,3-OXATHIOLANE. 96:7298-7305. 1992
COINCIDENCE COUNTING FOR THE STUDY OF HYDROCARBON ION DESORPTION IN PLASMA DESORPTION MASS-SPECTROMETRY. 96:3206-3210. 1992
Nonlinear programming approach to locally constrained variational calculations: He and H in the HartreeFock approximation. 96:2889-2894. 1992
MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR ELECTRON-AFFINITIES FOR F, BO, CN, OH, AND NH2. 97:8441-8448. 1992
ORDERED MORPHOLOGIES IN BINARY BLENDS OF DIBLOCK COPOLYMER AND HOMOPOLYMER AND CHARACTERIZATION OF THEIR INTERMATERIAL DIVIDING SURFACES. 95:9367-9375. 1991
CONTINUOUS-WAVE SUPERSONIC JET DIODE-LASER SPECTROSCOPY AND DYNAMICS OF AR-DCL - ROVIBRATIONAL ANALYSIS OF NU-1 AND NU-1 + NU-2(1) AND THE EFFECT OF CORIOLIS COUPLING IN THE SPECTRUM OF NU-1 + 2-NU-2(0). 95:3175-3181. 1991
THE JET-COOLED FLUORESCENCE EXCITATION SPECTRUM AND RING-BENDING POTENTIAL-ENERGY FUNCTION AND CONFORMATION OF 2-CYCLOPENTEN-1-ONE IN THE S1(N,PI-STAR) ELECTRONIC EXCITED-STATE. 94:7734-7743. 1991
FAR-INFRARED SPECTRA AND 2-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE OUT-OF-PLANE VIBRATIONS OF 2-CYCLOPENTEN-1-ONE AND ITS DEUTERATED ISOTOPOMERS. 94:5394-5401. 1991
COLLISION OF HYPERTHERMAL ATOMS WITH A SOLID-SURFACE .1. ENERGY-DISSIPATION IN THE SOLID. 94:4055-4061. 1991
THE MULTICONFIGURATIONAL PARTICLE PARTICLE PROPAGATOR METHOD FOR DIRECTLY DETERMINING VERTICAL DOUBLE IONIZATION-POTENTIALS AND DOUBLE ELECTRON-AFFINITIES. 94:2884-2893. 1991
ENERGY BARRIERS OF SYMMETRY-FORBIDDEN REACTIONS - LOCAL DENSITY FUNCTIONAL CALCULATIONS. 94:1668-1669. 1991
FAR-INFRARED SPECTRA AND 2-DIMENSIONAL POTENTIAL-ENERGY SURFACE OF SILACYCLOPENTANE AND ITS DEUTERATED ISOTOPOMERS. 93:6291-6302. 1990
Erratum: The multiconfigurational spin tensor electron propagator method: Electron affinities of Li, Na, and K [J. Chem. Phys. 9 1 , 5451 (1989)]. 92:6336-6337. 1990
CHARACTERISTICS AND SOME PECULIARITIES OF MULTICONFIGURATIONAL SELF-CONSISTENT FIELD STATIONARY-POINTS OF THE LI- GROUND-STATE. 93:8011-8020. 1990
VIBRATIONAL-SPECTRA AND POTENTIAL-ENERGY SURFACE FOR THE RING BENDING AND RING TWISTING OF 5,6-DIHYDRO-2H-THIOPYRAN. 91:2771-2775. 1989
MORPHOLOGICAL-STUDIES OF MICELLE FORMATION IN BLOCK COPOLYMER HOMOPOLYMER BLENDS. 90:5806-5825. 1989
Molecular dynamics simulation of (N 2 ) 2 formation using the monotonic Lagrangian grid. 90:4473-4481. 1989
Z-TRANSITION STATE CALCULATIONS OF ENERGY CHANGES AND ELECTROSTATIC POTENTIALS IN ISOELECTRONIC ATOMS AND MOLECULES. 90:4373-4378. 1989
A molecular beam scattering investigation of the oxidation of CO on Rh(111). II. Angular and velocity distributions of the CO 2 product. 90:2807-2815. 1989
THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD - ELECTRON-AFFINITIES OF LI, NA, AND K. 91:5451-5454. 1989
TRIPLET EXCITATION PROPERTIES IN LARGE-SCALE MULTICONFIGURATION LINEAR RESPONSE CALCULATIONS. 91:381-388. 1989
EFFECTS OF GAS-PHASE COLLISIONS IN RAPID DESORPTION OF MOLECULES FROM SURFACES IN THE PRESENCE OF COADSORBATES. 89:5251-5263. 1988
A PHOTODISSOCIATION STUDY OF 1,3-BUTADIENE. 89:889-896. 1988
ACCURATE TRANSITION MOMENTS BETWEEN THE A3-SIGMA-U+, B3-PI-G, AND B'3-SIGMA-U- OF N-2 USING MULTICONFIGURATIONAL LINEAR RESPONSE. 89:1533-1539. 1988
APPLICATION OF THE MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK METHOD TO CH+ - THE AUXILIARY ACTIVE SPACE. 89:3063-3070. 1988
Alternative modes of conjugation in onedimensional polymers. 88:1328-1336. 1988
THE IONIZATION-POTENTIALS OF NH2 - THE MULTICONFIGURATIONAL SPIN-TENSOR ELECTRON PROPAGATOR METHOD (MCSTEP) APPLIED TO A POLYATOMIC OPEN-SHELL RADICAL. 88:2572-2581. 1988
Accurate transition moments between the A ³ u⁺, B³IIg, and B³ u^- of N2 using multiconfigurational linear response. 89:1533-1539. 1988
A comparative study of potential energy surfaces for CH 3 +H 2 CH 4 +H. 87:7024-7035. 1987
TRAJECTORY STUDIES AND SENSITIVITY ANALYSIS OF ROTATIONAL ENERGY-TRANSFER IN GAS SURFACE COLLISIONS. 87:4170-4179. 1987
Erratum: The ionization potentials of F 2 : A comparison of multiconfigurational electron propagator (MCEP) with other large scale methods using the same basis set [J. Chem. Phys. 8 4 , 284 (1986)]. 87:778-778. 1987
EVIDENCE FOR RESONANT INTERMOLECULAR COUPLING IN LIQUID BENZENE AND PYRIDINE FROM RAMAN DIFFERENCE SPECTROSCOPY OF ISOTOPIC MIXTURES. 86:4762-4767. 1987
MONTE-CARLO SIMULATIONS OF GAS-PHASE COLLISIONS IN RAPID DESORPTION OF MOLECULES FROM SURFACES. 86:5816-5824. 1987
SPECTROSCOPIC STUDIES OF NICKEL AND IRON CLUSTERS AT 12-K. 86:4779-4782. 1987
THE MULTICONFIGURATIONAL SPIN-TENSOR ELECTRON PROPAGATOR METHOD FOR DETERMINING VERTICAL PRINCIPAL AND SHAKE-UP IONIZATION-POTENTIALS FOR OPEN-SHELL AND HIGHLY CORRELATED ATOMS AND MOLECULES. 87:2925-2944. 1987
MATRIX AND TEMPERATURE EFFECTS ON THE RELAXATION OF LARGE MOLECULES - A SIMULTANEOUS TIME AND SPECTRAL STUDY. 86:603-609. 1987
THERMAL SPIKE MODEL FOR HEAVY-ION INDUCED DESORPTION FROM SURFACES. 86:443-453. 1987
EXCITATION-ENERGIES IN BERYLLIUM - A COMPARISON OF MULTICONFIGURATIONAL LINEAR RESPONSE AND FULL CONFIGURATION-INTERACTION CALCULATIONS. 85:6544-6549. 1986
THE IONIZATION-POTENTIALS OF F2 - A COMPARISON OF MULTICONFIGURATIONAL ELECTRON PROPAGATOR (MCEP) WITH OTHER LARGE-SCALE METHODS USING THE SAME BASIS SET. 84:284-299. 1986
A comparison of quantum, classical, and semiclassical descriptions of a model, collinear, inelastic collision of two diatomic molecules. 83:5635-5646. 1985
STOCHASTIC SENSITIVITY ANALYSIS APPLIED TO GAS-SURFACE SCATTERING. 83:3118-3128. 1985
MULTIPLET-SPECIFIC SHAPE RESONANT FEATURES IN PHOTOIONIZATION OF NO. 82:4147-4154. 1985
EFFECT OF PRESSURE ON PROTON-TRANSFER RATE IN AQUEOUS-SOLUTIONS - A PICOSECOND STUDY. 81:5596-5600. 1984
LASER-INDUCED THERMAL-DESORPTION FROM SURFACES. 81:6313-6319. 1984
THE TWO-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE RING PUCKERING AND RING TWISTING OF 1-SILACYCLOPENT-3-ENE-DO, 1-D1, AND 1, 1-D2. 80:5475-5480. 1984
LARGE MOLECULE RELAXATION - SPECTROSCOPY, STRUCTURE, AND VIBRATIONAL-ENERGY REDISTRIBUTION IN NAPHTHAZARIN. 80:4727-4737. 1984
TRAJECTORY STUDIES OF VIBRATIONAL-ENERGY TRANSFER IN GAS-SURFACE COLLISIONS. 80:3451-3462. 1984
STUDIES OF THE PHOTOIONIZATION CROSS-SECTIONS OF ACETYLENE. 80:1907-1916. 1984
TIME-RESOLVED SPECTROSCOPY OF INTRAMOLECULAR ENERGY-TRANSFER IN A RIGID SPIRAN. 80:2288-2297. 1984
MULTICONFIGURATIONAL ELECTRON PROPAGATOR (MCEP) IONIZATION-POTENTIALS FOR GENERAL OPEN-SHELL SYSTEMS. 80:293-314. 1984
TWO-DIMENSIONAL ANALYSIS OF THE RING-PUCKERING AND PH INVERSION VIBRATIONS OF 3-PHOSPHOLENE. 79:2103-2113. 1983
STUDIES OF THE PHOTO-IONIZATION CROSS-SECTION OF THE 2-PI LEVEL OF NITRIC-OXIDE. 79:1360-1363. 1983
GUARANTEED CONVERGENCE IN GROUND-STATE MULTICONFIGURATIONAL SELF-CONSISTENT FIELD CALCULATIONS. 78:347-356. 1983
THE CORRELATED PI-HAMILTONIAN OF TRANS-BUTADIENE AS CALCULATED BY THE ABINITIO EFFECTIVE VALENCE SHELL HAMILTONIAN METHOD - COMPARISON WITH SEMIEMPIRICAL MODELS. 79:3862-3873. 1983
Wigner phase-space description of a Morse oscillator. 77:4604-4610. 1982
RADIATIONLESS DECAY OF 1,3,5,7-OCTATETRAENE. 77:3967-3973. 1982
GROUND-STATE FEATURES FOR HEISENBERG MODELS. 77:3098-3100. 1982
HIGH-SPIN HYDROCARBONS. 77:3101-3108. 1982
INTERSYSTEM CROSSING AND PREDISSOCIATION OF HALOAROMATICS. 77:1214-1224. 1982
SPECTROSCOPY AND NONRADIATIVE RELAXATION OF PROPYNAL. 77:697-701. 1982
THE 3-DIMENSIONAL POTENTIAL-ENERGY SURFACE FOR THE RING-PUCKERING, RING-DEFORMATION, AND SIH2 ROCKING VIBRATIONS OF 1,3-DISILACYCLOBUTANE. 76:3890-3898. 1982
A METHOD TO INCLUDE CERTAIN INFINITE-ORDER CONTRIBUTIONS IN A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD (MCSCF) CALCULATION. 76:5388-5396. 1982
CUBIC CONTRIBUTIONS IN MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD (MCSCF) CALCULATIONS. 77:356-370. 1982
MULTI-CONFIGURATIONAL HARTREE-FOCK STUDIES OF AVOIDED CURVE CROSSING USING THE NEWTON RAPHSON TECHNIQUE. 76:527-542. 1982
PICOSECOND KINETICS OF PARA-DIMETHYLAMINOBENZONITRILE. 75:5714-5719. 1981
OBSERVATION OF COLLISIONAL RELAXATION FROM HD V=5 AND V=6 BY DIRECT OVERTONE PUMPING AND PHOTO-ACOUSTIC DETECTION. 75:4893-4896. 1981
EXCLUDED VOLUME EFFECTS FOR BRANCHED POLYMERS - MONTE-CARLO RESULTS. 75:5190-5193. 1981
RIGOROUS RESULTS FOR BRANCHED POLYMER MODELS WITH EXCLUDED VOLUME. 75:5186-5189. 1981
DETERMINATION OF BANDWIDTH AND FREQUENCY CHANGES BY RAMAN DIFFERENCE SPECTROSCOPY. 75:2539-2545. 1981
PICOSECOND INFRARED DYNAMICS OF ELECTRON TRAPPING IN POLAR LIQUIDS. 75:2265-2269. 1981
LATERAL INTERACTION EFFECTS ON THE REACTION OF CO2 AND OXYGEN ADSORBED ON AG(110). 74:4144-4149. 1981
GENERALIZATIONS OF NEWTON-RAPHSON AND MULTIPLICITY INDEPENDENT NEWTON-RAPHSON APPROACHES IN MULTI-CONFIGURATIONAL HARTREE-FOCK THEORY. 75:5802-5815. 1981
LOW-FREQUENCY VIBRATIONAL-SPECTRA AND RING-PUCKERING POTENTIAL-ENERGY FUNCTION OF 3-PHOSPHOLENE AND 3-PHOSPHOLENE-1-D1. 73:5556-5563. 1980
SPECTRA AND STRUCTURE OF SMALL-RING MOLECULES .41. MICROWAVE-SPECTRUM OF 3-PHOSPHOLENE. 73:5564-5567. 1980
ISOTOPIC DILUTION STUDIES OF THE CHLOROFORM-CHLOROFORM-D SYSTEM BY RAMAN DIFFERENCE SPECTROSCOPY. 73:4971-4975. 1980
A new approach to molecular collisions: Statistical quasiclassical method. 73:2238-2242. 1980
DIRECT PICOSECOND OBSERVATION OF UNRELAXED FLUORESCENCE FROM TETRACENE IN CONDENSED MEDIA. 72:6802-6803. 1980
DETERMINATION OF FREQUENCY-SHIFTS BY RAMAN DIFFERENCE SPECTROSCOPY. 72:5305-5311. 1980
ROTATION DIFFUSION OF AROMATIC DIANIONS. 72:2841-2848. 1980
A METHOD TO REDUCE THE NUMBER OF 2 ELECTRON INTEGRAL TRANSFORMATIONS IN A 2ND-ORDER MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURE. 72:6466-6473. 1980
ABINITIO EFFECTIVE VALENCE SHELL HAMILTONIAN FOR THE NEUTRAL AND IONIC VALENCE STATES OF N, O, F, SI, P, AND S. 72:4158-4173. 1980
CRITICAL TEST OF EQUATION-OF-MOTION GREENS-FUNCTION METHODS .1. THEORY OF HIGHER-ORDER TERMS. 72:602-610. 1980
CRITICAL TEST OF EQUATION-OF-MOTION GREENS-FUNCTION METHODS .2. COMPARISON WITH CONFIGURATION-INTERACTION RESULTS. 72:611-620. 1980
Erratum: A method to reduce the number of two electron integral transformations in a second order multiconfigurational HartreeFock procedure [J. Chem. Phys. 72, 6466 (1980)]. 73:5408-5408. 1980
MODE DAMPING IN MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURES. 73:2811-2816. 1980
SPECIFIC-HEAT OF BULKLIKE NIO POWDER FROM 14-K TO 280-K. 70:4232-4237. 1979
PICOSECOND KINETICS OF COPPER AND SILVER PROTOPORPHYRINS. 70:1720-1726. 1979
CONVERGENCY STUDIES OF SECOND AND APPROXIMATE 2ND ORDER MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURES. 71:755-760. 1979
PICOSECOND KINETICS AND PHOTOSTABILITY OF INDIGO AND 6,6'-DIMETHOXYINDIGO. 70:886-892. 1979
CORRELATED WAVEFUNCTIONS FOR WATER MOLECULE. 68:5292-5294. 1978
DEPENDENCE OF RADIATIONLESS RELAXATION IN ACRIDINE ON SOLVENT USING PICOSECOND SPECTROSCOPY. 68:4435-4438. 1978
LOW-FREQUENCY VIBRATIONAL-SPECTRA AND CONFORMATIONS OF BICYCLO [3.2.0] HEPT-6-ENE AND 2-OXABICYCLO [3.2.0] HEPT-6-ENE. 68:3298-3307. 1978
FLUORINE PEROXIDE (FOOF) - PROBLEM MOLECULE FOR THEORETICAL STRUCTURAL PREDICTIONS. 68:2507-2508. 1978
Erratum: Electronic relaxation of acridin as studied by picosecond spectroscopy. 68:344-344. 1978
FORMULATION OF DIRECT CONFIGURATION INTERACTION METHOD FOR TRIPLET SPIN STATES - APPLICATIONS TO GLYOXAL. 68:769-774. 1978
SYMMETRY RESTRICTED MULTICONFIGURATION ANNIHILATION OF SINGLE EXCITATIONS .2. APPLICATIONS - ELECTRONIC STATES OF METHYLNITRENE. 68:2696-2701. 1978
MOLECULAR-STRUCTURE OF METHYL ANION CH-3(-) - INVESTIGATION OF EFFECTS OF ELECTRON CORRELATION USING THEORY OF SELF-CONSISTENT ELECTRON PAIRS (SCEP). 67:4071-4075. 1977
ENERGY SEPARATION BETWEEN OPEN (C2V) AND CLOSED (D3H) FORMS OF OZONE. 67:848-849. 1977
ELECTRONIC RELAXATION OF ACRIDINE AS STUDIED BY PICOSECOND SPECTROSCOPY. 66:4287-4293. 1977
THEORETICAL STUDIES OF ATMOSPHERIC TRIATOMIC-MOLECULES - ABINITIO EQUATIONS OF MOTION EXCITATION-ENERGIES FOR VALENCE STATES OF CONFIGURATION 1PI3G2PI1U IN CO2. 66:2344-2346. 1977
TRANSITION MOMENTS BETWEEN EXCITED ELECTRONIC STATES OF N2. 67:2473-2477. 1977
COMPUTATION OF NUCLEAR MOTION AND MASS POLARIZATION ADIABATIC ENERGY CORRECTIONS FOR SEVERAL STATES OF HYDROGEN MOLECULE. 67:983-988. 1977
ELECTRON CORRELATION EFFECTS ON EXCITATION-ENERGIES OF LOWEST TRIPLET-STATES OF GLYOXAL. 67:2422-2427. 1977
STRUCTURAL PHASE-TRANSITIONS IN SOLIDS WITH APPLIED STRESSES AND FIELDS, AND EFFECT OF ISOTOPIC IMPURITIES ON FREE-ENERGY. 64:552-553. 1976
PICOSECOND DYNAMICS OF ELECTRON LOCALIZATION IN METAL-METHYL AMINE SOLUTIONS. 64:191-196. 1976
LAUBEREAU,A ON INTERMOLECULAR ENERGY-TRANSFER IN LIQUID BENZENE - RAMAN-SPECTRA, LINEWIDTH MEASUREMENTS, PICOSECOND SPECTROSCOPY, AND VIBRATIONAL-RELAXATION TIMES - REPLY. 63:2262-2263. 1975
SUBPICOSECOND RELAXATION OF LOCALIZED ELECTRONS IN LIQUID-AMMONIA. 63:1205-1210. 1975
SIMPLE MODEL FOR SURFACE SPECIFIC-HEATS. 63:991-995. 1975
Adiabiatic ab initio potential curves for the B′ 1Σ+u state of H2. 63:362-365. 1975
ION KINETIC-ENERGY DISTRIBUTIONS FROM DISSOCIATIVE PHOTOIONIZATION OF MOLECULAR-HYDROGEN. 62:4955-4957. 1975
RAMAN-SPECTRA AND RING PUCKERING OF SILACYCLOBUTANE-D0 AND SILICYCLOBUTANE-1,1-D2 AND SILACYCLOPENT-3-ENE. 62:1932-1935. 1975
EQUATIONS OF MOTION APPROACH FOR OPEN-SHELL SYSTEMS. 63:4861-4869. 1975
LOW-FREQUENCY VIBRATIONAL-SPECTRA AND RING PUCKERING OF CYCLOPENTENE-D8. 63:3727-3730. 1975
RAMAN-SPECTRA AND INTERNAL-ROTATION OF METHYLCYCLOPROPANE AND ITS ANALOGS. 62:303-304. 1975
Adiabatic ab initio potential curves for the B′ ¹∑ u⁺ state of H2. 61:362-365. 1974
RAMAN-SPECTRA AND OUT-OF-PLANE RING VIBRATIONS OF BICYCLO [3.1.0] HEXANE AND ITS ANALOGS. 61:2342-2345. 1974
Intermolecular energy transfer in liquid benzene: Raman spectra, linewidth measurements, picosecond spectroscopy, and vibrational relaxation times. 60:3824-3830. 1974
ASSIGNMENTS IN ELECTRONIC-SPECTRUM OF WATER. 61:755-758. 1974
EQUATIONS OF MOTION METHOD - EXCITATION-ENERGIES AND INTENSITIES IN FORMALDEHYDE. 60:2714-2716. 1974
Erratum: Surface thermodynamic functions for NaCl. 59:6691-6691. 1973
Solvent reorganization around a "giant dipole" molecule. 59:5020-5041. 1973
INFRARED INTENSITY MEASUREMENTS OF PT-H STRETCHING VIBRATION IN PT(II) COMPLEXES AND THEIR RELATIONSHIP TO SIMILAR MEASUREMENTS FOR HYDROGEN CHEMISORBED ON PLATINUM. 59:3869-3870. 1973
Dynamics of solvation of an excess electron. 59:766-773. 1973
Time resolution and characteristics of a broadband picosecond continuum and light gate. 58:5237-5246. 1973
Properties of liquid neon derived from sound velocity measurements. 56:5730-5731. 1972
Laser Excited Emission Spectroscopy of Azulene in the Gas Phase. 56:4826-4833. 1972
Uses of SelfFocusing and Dispersion Effects in TimeResolved Picosecond Spectroscopy. 56:1066-1072. 1972
Energy Decay Characteristics of Benzophenone. 56:361-370. 1972
Surface Thermodynamic Functions for NaCl. 55:3121-3126. 1971
ISOTOPIC SHIFT FOR VIBRATIONS WITH POTENTIAL ENERGY BARRIERS. 55:2514-&. 1971
Thermodynamic Functions and DebyeWaller Factor for Adsorbed Particles. 54:2605-2611. 1971
Ultrasonic Velocity and Attenuation in Liquid Neon. 54:2429-2436. 1971
Far-Infrared Spectrum and Ring-Puckering Potential of Silacyclopent-2-ene. 52:352-357. 1970
Kinetics of an Infrared Stimulable Phosphor. 52:6443-6444. 1970
REPLY TO COMMENT ON 2-CHANNEL MODEL FOR ELECTRON TRANSFER IN ION-MOLECULE COLLISIONS. 52:6452-+. 1970
FAR-INFRARED SPECTRUM AND RING-PUCKERING POTENTIAL OF SILACYCLOPENT-2-ENE. 52:358-&. 1970
Far-infrared spectra and the ring-puckering potential function of silacyclopent-3-ene and silacyclopent-3-ene-1,l-d2. 50:600-609. 1969
2-CHANNEL MODEL FOR ELECTRON TRANSFER IN ION-MOLECULE COLLISIONS. 51:4236-+. 1969
FAR-INFRARED SPECTRUM AND BARRIER TO PSEUDOROTATION OF SILACYCLOPENTANE. 50:1946-&. 1969
FAR-INFRARED SPECTRA AND RING-PUCKERING POTENTIAL FUNCTION OF SILACYCLOPENT-3-ENE AND SILACYCLOPENT-3-ENE-1,1-D2. 50:776-&. 1969
FAR-INFRARED SPECTRA OF RING COMPOUNDS .3. SPECTRUM STRUCTURE AND RING-PUCKERING POTENTIAL OF SILACYCLOBUTANE. 48:1508-&. 1968
FAR-INFRARED SPECTRA OF RING COMPOUNDS .2. SPECTRUM AND RING-PUCKERING POTENTIAL FUNCTION OF CYCLOPENTENE. 47:4941-&. 1967
Volume Viscosity in Liquid Argon at High Pressures. 45:4669-4676. 1966
Generation of Sound Waves in Liquids Accompanying TwoPhoton Absorption. 44:2931-2934. 1966
Excess Ultrasonic Attenuation and IntrinsicVolume Viscosity in Liquid Argon. 44:741-744. 1966
Multiphoton Absorption and OpticalHarmonic Generation in Highly Absorbing Molecular Crystals. 43:1281-1286. 1965
Ultrasonic Attenuation in Liquid Argon. 42:3725-3725. 1965
Diode laser measurements of CD3 quantum yields and internal energy for the dissociation of dimethyl sulfoxide-d(6). 106:1346-1352.
EVIDENCE FOR STEPWISE DISSOCIATION DYNAMICS IN ACETONE AT 248 AND 193 NM. 102:4447-4460.
Imaging study of O3 photodissociation in the Huggins band.. 161:124309.
Line shape analysis of Doppler broadened frequency-modulated line spectra. 104:2129-2135.
PHOTODISSOCIATION DYNAMICS OF THE METHYL RADICAL 3S RYDBERG STATE. 102:792-798.
Photodissociation dynamics of CH₂BrCl studied using resonance enhanced multiphoton ionization (REMPI) with time-of-flight mass spectrometry. 111:5771-5779.
Photodissociation of acrylonitrile at 193 nm: A photofragment translational spectroscopy study using synchrotron radiation for product photoionization. 108:5784-5794.
Photofragment translational spectroscopy with state-selective "universal detection":: The ultraviolet photodissociation of CS₂. 112:5301-5307.
Primary and secondary processes in the 193 nm photodissociation of vinyl chloride. 108:5414-5425.
Probing the nature of the K-rotor in unimolecular reactions:: Scalar and vector correlations in the photodissociation of NCNO. 116:7027-7034.
Quantum phase space theory for the calculation of v center dot j vector correlations. 104:1864-1874.
Quantum yields and energy partitioning in the ultraviolet photodissociation of 1,2 dibromo-tetrafluoroethane (Halon-2402). 113:7149-7157.
Separation of spin-orbit coupled metastable states of Kr⁺ and Xe⁺ by ion mobility. 114:1709-1715.
THE NEAR-ULTRAVIOLET PHOTODISSOCIATION DYNAMICS OF AZOMETHANE. 99:4423-4429.
The near ultraviolet dissociation dynamics of azomethane:: Correlated V-T energy disposal and product appearance times. 109:7238-7245.
The role of triplet states in the long wavelength absorption region of bromine nitrate. 119:7864-7870.
The ultraviolet photodissociation of jet-cooled ClO and BrO radicals. 116:4176-4183.
The unimolecular dissociation of vinylcyanide: A theoretical investigation of a complex multichannel reaction. 110:2862-2871.
Unraveling the dissociation of dimethyl sulfoxide following absorption at 193 nm. 106:539-550.
Vector and scalar correlations in statistical dissociation: The photodissociation of NCCN at 193 nm. 106:60-76.
Vector signatures of adiabatic and diabatic dynamics in the photodissociation of ICN. 111:6735-6749.
Raman spectra and ring puckering of silacyclobutaned₀ and 1,1d₂ and silacyclopent3ene 1975

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