The Journal of Chemical Physics

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  Publication Venue For

  • Visualizing the impact of chloride addition on the microscopic carrier dynamics of MAPbI3 thin films using femtosecond transient absorption microscopy..  151:234710. 2019
  • A protein corona primer for physical chemists..  151:130901. 2019
  • Gardner physics in amorphous solids and beyond.  151. 2019
  • Gardner physics in amorphous solids and beyond..  151:010901. 2019
  • Selective hyperpolarization of heteronuclear singlet states via pulsed microtesla SABRE..  151:044201. 2019
  • Charge transfer excitation energies from ground state density functional theory calculations..  150:144109. 2019
  • Integrated tempering enhanced sampling method as the infinite switching limit of simulated tempering..  149:084114. 2018
  • A microscopic model of the Stokes-Einstein relation in arbitrary dimension..  148:224503. 2018
  • Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping..  148:064110. 2018
  • Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD..  147:214309. 2017
  • Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials..  147:134105. 2017
  • Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations..  147:161732. 2017
  • Communication: Microphase equilibrium and assembly dynamics..  147:091102. 2017
  • On extending Kohn-Sham density functionals to systems with fractional number of electrons..  146:214109. 2017
  • Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems..  146:154110. 2017
  • Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems..  146:124104. 2017
  • On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals..  146:074107. 2017
  • Global sensitivity analysis in stochastic simulators of uncertain reaction networks..  145:244106. 2016
  • Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation..  145:144105. 2016
  • Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics..  145:124109. 2016
  • Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams.  145. 2016
  • Full-dimensional quantum dynamics of CO in collision with H2..  145:034308. 2016
  • Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation.  144. 2016
  • Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory..  144:224107. 2016
  • Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface..  144:104703. 2016
  • Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids..  144:024501. 2016
  • Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals..  143:224110. 2015
  • Phase ordering of zig-zag and bow-shaped hard needles in two dimensions..  143:114505. 2015
  • On the origin of multi-component bulk metallic glasses: Atomic size mismatches and de-mixing.  143:054501-054501. 2015
  • Selection of active spaces for multiconfigurational wavefunctions.  142. 2015
  • A consistent hierarchy of generalized kinetic equation approximations to the master equation applied to surface catalysis..  142:234703. 2015
  • Variance decomposition in stochastic simulators..  142:244115. 2015
  • Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory..  142:154113. 2015
  • H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals.  142. 2015
  • Response to "comment on 'Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0"' [J. Chem. Phys. 143, 187101 (2015)].  143. 2015
  • Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations..  141:214102. 2014
  • Long-lived polarization protected by symmetry..  141:134307. 2014
  • Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.  141:124104-124104. 2014
  • Exact dynamical coarse-graining without time-scale separation.  141:044109-044109. 2014
  • Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework..  141:024105. 2014
  • Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4))..  141:024119. 2014
  • Construction of a parameter-free doubly hybrid density functional from adiabatic connection.  140. 2014
  • Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation..  140:18A511. 2014
  • Linear-response time-dependent density-functional theory with pairing fields..  140:18A522. 2014
  • Preface: Special topic on advances in density functional theory..  140:18A101. 2014
  • Composite and shaped pulses for efficient and robust pumping of disconnected eigenstates in magnetic resonance..  140:014201. 2014
  • Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation..  139:224105. 2013
  • A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.  139. 2013
  • Benchmark tests and spin adaptation for the particle-particle random phase approximation..  139:174110. 2013
  • Dimensional dependence of the Stokes-Einstein relation and its violation..  139:164502. 2013
  • Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation..  139:154109. 2013
  • Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles..  139:104112. 2013
  • Extension of many-body theory and approximate density functionals to fractional charges and fractional spins..  139:104114. 2013
  • The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling..  139:054110. 2013
  • Wave function methods for fractional electrons..  139:074107. 2013
  • Quantum transport with two interacting conduction channels.  138. 2013
  • A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange..  138:174105. 2013
  • Fukui function and response function for nonlocal and fractional systems..  138:184108. 2013
  • Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. I. Sensitivity to physical parameters of the pore..  138:194104. 2013
  • Uncertainty quantification in MD simulations of concentration driven ionic flow through a silica nanopore. II. Uncertain potential parameters..  138:194105. 2013
  • Geometrical frustration and static correlations in hard-sphere glass formers..  138:12A515. 2013
  • Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials..  138:084105. 2013
  • Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs..  138:045102. 2013
  • Achieving partial decoherence in surface hopping through phase correction..  137:22A528. 2012
  • Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains..  137:214106. 2012
  • Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons..  137:104107. 2012
  • Variational fractional-spin density-functional theory for diradicals..  137:114112. 2012
  • [N]pT Monte Carlo simulations of the cluster-crystal-forming penetrable sphere model..  136:214106. 2012
  • Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0.  136. 2012
  • Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory..  136:204111. 2012
  • Revisiting the mean-field picture of dipolar effects in solution NMR..  136:204509. 2012
  • Analytical evaluation of Fukui functions and real-space linear response function..  136:144110. 2012
  • Scattering of nitrogen molecules by silver atoms..  136:164305. 2012
  • An algebraic operator approach to electronic structure..  135:244111. 2011
  • Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms.  135. 2011
  • Relaxation of energetic S(¹ D) atoms in Xe gas: Comparison of ab initio calculations with experimental data.  135. 2011
  • Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)(n = 3-10, 16, 17)..  135:044123. 2011
  • Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction..  135:024101. 2011
  • Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method..  134:204115. 2011
  • Polymer reversal rate calculated via locally scaled diffusion map..  134:144109. 2011
  • Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics..  134:144102. 2011
  • Determination of reaction coordinates via locally scaled diffusion map..  134:124116. 2011
  • Communication: An exact short-time solver for the time-dependent Schrödinger equation..  134:041101. 2011
  • Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness..  133:164107. 2010
  • Structure and spectroscopy of ground and excited states of LiYb.  133. 2010
  • Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers..  132:234113. 2010
  • Time-dependent transport through molecular junctions..  132:234105. 2010
  • Conductive junctions with parallel graphene sheets..  132:114703. 2010
  • Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function..  132:054109. 2010
  • The effect of hydrogen bonding on the diffusion of water in n-alkanes and n-alcohols measured with a novel single microdroplet method..  132:044506. 2010
  • Estimation of molar absorptivities and pigment sizes for eumelanin and pheomelanin using femtosecond transient absorption spectroscopy..  131:181106. 2009
  • Optimized, unequal pulse spacing in multiple echo sequences improves refocusing in magnetic resonance..  131:204510. 2009
  • A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding..  131:154117. 2009
  • Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA pi-stacks..  131:114113. 2009
  • Trapping hydrogen atoms from a neon-gas matrix: A theoretical simulation.  131. 2009
  • Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method..  130:164111. 2009
  • One- and two-photon absorption of highly conjugated multiporphyrin systems in the two-photon Soret transition region..  130:134506. 2009
  • Photochemical reactions of the low-lying excited states of formaldehyde: T 1 / S 0 intersystem crossings, characteristics of the S 1 and T 1 potential energy surfaces, and a global T 1 potential energy surface.  130. 2009
  • Analytical potential energy surfaces for N3 low-lying doublet states.  130. 2009
  • Photodissociation of ClN3 at 157 nm: Theory suggests a pathway leading to cyclic CN3.  129. 2008
  • Delocalization errors in density functionals and implications for main-group thermochemistry..  129:204112. 2008
  • Exploring chemical space with discrete, gradient, and hybrid optimization methods..  129:174105. 2008
  • Optimized effective potentials from arbitrary basis sets..  129:194102. 2008
  • A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes..  129:154106. 2008
  • Preserving the Boltzmann ensemble in replica-exchange molecular dynamics..  129:164112. 2008
  • Fractional spins and static correlation error in density functional theory..  129:121104. 2008
  • A gradient-directed Monte Carlo approach to molecular design..  129:064102. 2008
  • Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye..  129:054102. 2008
  • Enhanced nonlinear magnetic resonance signals via square wave dipolar fields..  129:054502. 2008
  • Inverse molecular design in a tight-binding framework..  129:044106. 2008
  • Propagation of complex shaped ultrafast pulses in highly optically dense samples..  128:154312. 2008
  • Allovalency revisited: an analysis of multisite phosphorylation and substrate rebinding..  128:115106. 2008
  • Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach..  128:124510. 2008
  • Size extensivity of the direct optimized effective potential method..  128:114702. 2008
  • Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface..  128:034105. 2008
  • Optimized effective potentials from electron densities in finite basis sets..  127:174101. 2007
  • Cobaltocene as a spin filter..  127:141104. 2007
  • Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations..  127:144107. 2007
  • Sequential quadratic programming method for determining the minimum energy path..  127:164107. 2007
  • Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection..  127:034101. 2007
  • Monte Carlo simulation and molecular theory of tethered polyelectrolytes..  126:244902. 2007
  • Development of exchange-correlation functionals with minimal many-electron self-interaction error..  126:191109. 2007
  • Gas-solid coexistence of adhesive spheres..  126:196101. 2007
  • Role of the exchange-correlation potential in ab initio electron transport calculations..  126:201102. 2007
  • Multiphoton femtosecond phase-coherent two-dimensional electronic spectroscopy..  126:164307. 2007
  • Time-resolved spectroscopy of silver nanocubes: Observation and assignment of coherently excited vibrational modes.  126. 2007
  • Efficient global biopolymer sampling with end-transfer configurational bias Monte Carlo..  126:044107. 2007
  • Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods..  125:244108. 2006
  • Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation..  125:194114. 2006
  • Many-electron self-interaction error in approximate density functionals..  125:201102. 2006
  • Surface-enhanced Raman scattering of silver-gold bimetallic nanostructures with hollow interiors..  125:44710. 2006
  • A combined explicit-implicit method for high accuracy reaction path integration.  124. 2006
  • A combined explicit-implicit method for high accuracy reaction path integration..  124:224102. 2006
  • Legendre-transform functionals for spin-density-functional theory..  124:224108. 2006
  • Nanotube-metal junctions: 2- and 3-terminal electrical transport..  124:181102. 2006
  • Ion chemistry of NOO ⁺.  124. 2006
  • Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase..  124:124516. 2006
  • Self-interaction-free exchange-correlation functional for thermochemistry and kinetics..  124:91102. 2006
  • Surface enhanced Raman scattering of p-aminothiophenol self-assembled monolayers in sandwich structure fabricated on glass..  124:74709. 2006
  • Rheo-optical studies of carbon nanotube suspensions.  124. 2006
  • First-principles density-functional theory calculations of electron-transfer rates in azurin dimers..  124:64501. 2006
  • Quadratic string method for determining the minimum-energy path based on multiobjective optimization..  124:054109. 2006
  • Organometallic molecular rectification..  124:024718. 2006
  • Mechanical unfolding of ubiquitin molecules..  123:194903. 2005
  • Mechanical unfolding of ubiquitin molecules..  123:194903. 2005
  • Analytic energy gradients of the optimized effective potential method..  123:134111. 2005
  • A theoretical study of the structure of the liquid Ga-diamond (111) interface.  123. 2005
  • Models of electrodes and contacts in molecular electronics..  123:114701. 2005
  • Cyclic-N 3. II. Significant geometric phase effects in the vibrational spectra.  122. 2005
  • High-level ab initio studies of unimolecular dissociation of the ground-state N 3 radical.  122. 2005
  • Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure..  123:62204. 2005
  • Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure..  123:62204. 2005
  • Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation..  123:014319. 2005
  • Dual-topology/dual-coordinate free-energy simulation using QM/MM force field..  123:041102. 2005
  • Phase transitions in the liquid-vapor interface of dilute alloys of Bi in Ga: New experimental studies.  122. 2005
  • A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2 (A ∑u+3 and A′ Δu3) +H.  122. 2005
  • Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods..  122:114502. 2005
  • Contact atomic structure and electron transport through molecules..  122:074704. 2005
  • Intermolecular effect in molecular electronics..  122:44703. 2005
  • Ion-molecule rate constants and branching ratios for the reaction of N 3⁺ +O 2 from 120 to 1400 K.  121:9481-9488. 2004
  • Out-of-equilibrium dynamical fluctuations in glassy systems..  121:10120-10137. 2004
  • Cyclic-N 3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the ² A 2/ ² B 1 conical intersection.  121:6743-6749. 2004
  • Signal irreproducibility in high-field solution magnetic resonance experiments caused by spin turbulence..  121:6105-6109. 2004
  • Conjugate-gradient optimization method for orbital-free density functional calculations..  121:2030-2036. 2004
  • Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions..  121:697-706. 2004
  • Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations..  121:89-100. 2004
  • Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method..  121:101-107. 2004
  • Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes..  120:8039-8052. 2004
  • An efficient method for constructing nonorthogonal localized molecular orbitals..  120:9458-9466. 2004
  • Accurate polymer polarizabilities with exact exchange density-functional theory.  119:11001-11004. 2003
  • Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation.  119:6524-6538. 2003
  • Effect of pulse propagation on the two-dimensional photon echo spectrum of multilevel systems.  119:4478-4489. 2003
  • Density-functional theory calculations with correct long-range potentials.  119:2978-2990. 2003
  • Monte Carlo simulation of homopolymer chains. I. Second virial coefficient.  118:4721-4732. 2003
  • A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities.  118:2498-2509. 2003
  • Relationship between magnetic shielding and magnetizability.  117:1994-2002. 2002
  • Signal interferences from turbulent spin dynamics in solution nuclear magnetic resonance spectroscopy.  116:10325-10337. 2002
  • Shape effects in plasmon resonance of individual colloidal silver nanoparticles.  116:6755-6759. 2002
  • Understanding third-order dipolar effects in solution nuclear magnetic resonance: Hahn echo decays and intermolecular triple-quantum coherences.  116:2075-2084. 2002
  • Empirical correction to density functional theory for van der Waals interactions.  116:515-524. 2002
  • A critical comparison of equilibrium, non-equilibrium and boundary-driven molecular dynamics techniques for studying transport in microporous materials.  115:8112-8124. 2001
  • Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions.  113:10913-10927. 2000
  • Efficient viscosity estimation from molecular dynamics simulation via momentum impulse relaxation.  113:2079-2087. 2000
  • Driving wave packet recurrences with optimally modulated laser pulses.  112:5081-5090. 2000
  • Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface.  112:3483-3492. 2000
  • Designing new thermoreversible gels by molecular tailoring of hydrophilic-hydrophobic interactions.  112:3063-3070. 2000
  • Nonorthogonal localized molecular orbitals in electronic structure theory.  112:1634-1644. 2000
  • Physical adsorption of xenon in open single walled carbon nanotubes: observation of a quasi-one-dimensional confined Xe phase.  112:9590-9598. 2000
  • A pseudobond approach to combining quantum mechanical and molecular mechanical methods.  110:46-54. 1999
  • Multiple spin echo generation by gradients of the radio frequency amplitude: Two-dimensional nutation spectroscopy and multiple rotary echoes.  111:6501-6509. 1999
  • Electron transfer in three-center chemical systems.  110:10468-10481. 1999
  • Selective excitation of high vibrational states using Raman chirped adiabatic passage.  110:4229-4237. 1999
  • Solvent-solute interactions and the Raman CH stretching spectrum of cyclohexane-d11. II. Density dependence in supercritical carbon dioxide.  110:1677-1686. 1999
  • A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons.  109:2604-2608. 1998
  • Generalized adiabatic connection in density functional theory.  109:10107-10110. 1998
  • Molecular tailoring of thermoreversible copolymer gels: Some new mechanistic insights.  109:1175-1184. 1998
  • On the properties of polymer globules in the high density limit.  108:9144-9149. 1998
  • The boundary between liquidlike and solidlike behavior in magnetic resonance.  108:1313-1325. 1998
  • Electrophoresis of polyampholytes.  108:1234-1244. 1998
  • Describing van der Waals interaction in diatomic molecules with generalized gradient approximations: The role of the exchange functional.  107:7921-7925. 1997
  • First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface.  107:3981-3985. 1997
  • Fast evaluation of the Coulomb energy for electron densities.  107:1218-1226. 1997
  • Ultraslow nonequilibrium dynamics in supercooled glycerol by stimulated Brillouin gain spectroscopy.  106:3393-3401. 1997
  • Linear-scaling semiempirical quantum calculations for macromolecules.  105:2744-2750. 1996
  • Quantum treatment of the effects of dipole-dipole interactions in liquid nuclear magnetic resonance.  105:874-900. 1996
  • Bridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basis.  104:9473-9481. 1996
  • A concise redefinition of the solid spherical harmonics and its use in fast multipole methods.  104:8003-8006. 1996
  • A chemical potential equalization method for molecular simulations.  104:159-172. 1996
  • Ab initio based effective Hamiltonians for long-range electron transfer: Hartree-Fock analysis.  105:9561-9573. 1996
  • Two-electron transfer reactions in polar solvents.  105:165-176. 1996
  • A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules.  103:5674-5678. 1995
  • A new definition of atomic charges based on a variational principle for the electrostatic potential energy.  102:7549-7556. 1995
  • Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules.  102:9598-9603. 1995
  • Erratum: Adiabatic population transfer with frequency swept laser pulses (The Journal of Chemical Physics (1994) 101 (6439)).  102:5574. 1995
  • Solvent-solute interactions and the Raman CH stretching spectrum of cyclohexane-d11: I. Solvent-dependence.  103:4381-4392. 1995
  • Adiabatic population transfer with frequency-swept laser pulses.  101:6439-6454. 1994
  • Dynamics in supercooled glycerol by high resolution stimulated Brillouin gain spectroscopy.  100:2561-2570. 1994
  • The fast Fourier Poisson method for calculating Ewald sums.  101:3298-3300. 1994
  • Alternate schemes for the coherent laser control of chemical reactions.  99:1618-1622. 1993
  • Control of chemical dynamics by restricting intramolecular vibrational relaxation.  99:4509-4517. 1993
  • Erratum: Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations (Journal of Chemical Physics (1993) 98 (4814)).  99:4239. 1993
  • Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations.  98:4814-4821. 1993
  • Intermolecular multiple-quantum coherences and cross correlations in solution nuclear magnetic resonance.  98:6779-6800. 1993
  • Nonlocal density functional calculations: Comparison of two implementation schemes.  98:2971-2974. 1993
  • The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.  99:8585-8598. 1993
  • The Ar-C₂ H₂ intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.  99:8585-8598. 1993
  • The divide‐and‐conquer density‐functional approach: Molecular internal rotation and density of states.  96:2408-2411. 1992
  • High-resolution stimulated Brillouin gain spectroscopy of liquid carbon disulfide: Dependence of the linewidths and peak gain on scattering angle.  97:19-25. 1992
  • Population transfer by stimulated Raman scattering with delayed pulses using spectrally broad light.  96:4215-4223. 1992
  • Reply to the comment on: Is multiple quantum nuclear magnetic resonance of water real? [5].  96:1659-1661. 1992
  • Rotational-translational coupling and asymmetric line shapes in the high resolution stimulated Brillouin gain spectra of liquid carbon disulfide.  97:8906-8914. 1992
  • A local projection method for the linear combination of atomic orbital implementation of density-functional theory.  94:1208-1214. 1991
  • Adiabatic population inversion in I2 vapor with picosecond laser pulses.  95:2210-2213. 1991
  • Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems.  95:1131-1138. 1991
  • Light scattering by alkali halide melts: A computer simulation study.  94:918-927. 1991
  • Rotational energy transfer in CH3F: The ΔJ=n, ΔK=0 processes.  92:6480-6491. 1990
  • A method for calculating vibrational bound states: Iterative solution of the collocation equations constructed from localized basis sets.  92:522-526. 1990
  • A predictive theoretical model for electron tunneling pathways in proteins.  92:722-733. 1990
  • Photon echo decays in optically dense media.  93:1546-1556. 1990
  • Three-quantum nuclear magnetic resonance spectroscopy of liquid water: Intermolecular multiple-quantum coherence generated by spin-cavity coupling.  93:858-860. 1990
  • An adapted form of the collocation method for calculating energy levels of rotating atom-diatom complexes.  91:6598-6612. 1989
  • Understanding dephasing in mixed molecular crystals. II. Semiclassical dephasing and superradiance for hundreds of coupled absorbers.  90:6034-6046. 1989
  • A collocation approach for quantum scattering based on the S-matrix version of the Kohn variational principle.  91:7537-7542. 1989
  • A time-resolved study of rotational energy transfer into A and E symmetry species of¹³ CH3F.  90:3520-3527. 1989
  • Block Lanczos approach combined with matrix continued fraction for the S-matrix Kohn variational principle in quantum scattering.  91:3504-3508. 1989
  • Dynamics of radiation damping in nuclear magnetic resonance.  91:5895-5904. 1989
  • Relaxation in supercooled liquids: A generalized hydrodynamic description.  90:6555-6562. 1989
  • Relaxation in supercooled liquids: Similarities between projected and unprojected correlation functions.  90:6549-6554. 1989
  • The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl.  90:1746-1751. 1989
  • Torsional damping and solvent friction in liquid n-butane: Experimental estimates from Raman spectroscopy.  91:3895-3902. 1989
  • Self‐consistent theory of polydisperse entangled polymers: Linear viscoelasticity of binary blends.  89:5291-5306. 1988
  • Adiabaticlty and nonadiabaticity in bimolecular outer-sphere charge transfer reactions.  89:6195-6203. 1988
  • Rotary resonance recoupling of dipolar interactions in solid-state nuclear magnetic resonance spectroscopy.  89:692-695. 1988
  • Understanding dephasing in mixed molecular crystals. I. Photon echoes from dimers revisited.  89:5492-5497. 1988
  • Electron tunneling through covalent and noncovalent pathways in proteins.  86:4488-4498. 1987
  • Erratum: Implementation of a phase and amplitude modulated π pulse for coherent optical spectroscopy (Journal of Chemical Physics (1987) 86 (3750)).  87:4241. 1987
  • Implementation of a phase and amplitude modulated π pulse for coherent optical spectroscopy.  86:3750-3751. 1987
  • Analysis of the kinetic energy functional in density functional theory.  84:3320-3323. 1986
  • A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ].  83:2334-2336. 1985
  • Can the Bloch equations describe the vibrational spectra of a reacting molecule?.  82:1156-1166. 1985
  • Limiting forms of the tunneling matrix element in the long distance bridge mediated electron transfer problem.  83:5325-5329. 1985
  • Effects of arbitrary laser or NMR pulse shapes on population inversion and coherence.  81:5437-5448. 1984
  • Electron density, Kohn-Sham frontier orbitals, and Fukui functions.  81:2862-2863. 1984
  • Failure of the Born-Oppenheimer and Franck-Condon approximations for long distance electron transfer rate calculations.  81:5753-5759. 1984
  • Generalized hydrodynamic theory of viscoelasticity.  80:2102-2114. 1983
  • Determination of the spectrum of recoil energies for chlorine atoms generated by the³⁵ Cl(n,γ)³⁶ Cl nuclear process.  79:6419-6421. 1983
  • Multiple phase-coherent laser pulses in optical spectroscopy. I. The technique and experimental applications.  78:2279-2297. 1983
  • Multiple phase-coherent laser pulses in optical spectroscopy. II. Applications to multilevel systems.  78:2298-2311. 1983
  • Optical multiple pulse sequences for multiphoton selective excitation and enhancement of forbidden transitions.  78:3583-3592. 1983
  • Electron tunneling in cytochrome c.  77:5272-5283. 1982
  • The motional collapse of the methyl C-H stretching vibration bands.  77:1118-1137. 1982
  • Experiments on selective excitation of multiple-quantum transitions in NMR spectroscopy.  74:2808-2818. 1981
  • Optical analogs of NMR phase coherent multiple pulse spectroscopy.  75:5956-5958. 1981
  • Charged hard sphere results for the one-component plasma.  73:2009-2010. 1980
  • Theory of selective excitation of multiple-quantum transitions.  73:2084-2099. 1980
  • Effects of interatomic attraction on total cross sections in curve crossing collisions.  70:4524-4533. 1978
  • Characterization of the unimolecular behavior of recoil hot reaction products in inert bath gases. Application to c-C4H7T.  69:4335-4340. 1978
  • Determination of the spectrum of recoil energies for chlorine atoms generated by the 37Cl(n,γ) ³⁸ Cl nuclear process.  69:1320-1321. 1978
  • Vibrational spectra for trans-dimethyldiazene-1,1,1-d3(azomethane). Potential functions for trans-dimethyldiazene and trans-methyldiazene.  68:236-246. 1978
  • Correlation between the average energy of reaction and system composition in recoil hot reaction studies.  66:5253-5255. 1977
  • Nuclear recoil chemical activation studies. Vibrational energy transfer from cyclobutane-t.  66:3624-3634. 1977
  • Dynamical features of the high energy isotope effect in chlorine atom reactions with hydrogen and deuterium.  64:4798-4800. 1976
  • The electronic structure of tris(octamethylpyrophosphoramide)manganese(II) ion. Electronic absorption, emission, and excitation spectra of Mn(OMPA) 3(ClO4)2.  64:4314-4320. 1976
  • A kinetic study of the very fast reaction: O(³ P) +CS→CO‡+S(³ P).  64:3296-3302. 1975
  • Effects of inelastic processes on the collision distribution in recoil systems.  59:1577-1581. 1973
  • Exact solution of the mean spherical model for charged hard spheres in a uniform neutralizing background.  4171-4174. 1973
  • Limiting Laws and Counterion Condensation in Polyelectrolyte Solutions I. Colligative Properties.  51:924-933. 1969
  • Kinetic analysis of the reaction of hot chlorine atoms with alkanes; collisional dissociation of translationally excited products.  50:3466-3476. 1969
  • ULTRASONIC ATTENUATION MEASUREMENTS IN POLY-L-GLUAMIC ACID SOLUTIONS..  42:3520-3525. 1965
  • Photoelectric phenomena in hemoglobin and dyed gelatin..  39:112-115. 1963
  • Nuclear quadrupole couplings in solid bromides and iodides.  22:511-515. 1954