The Journal of Chemical Physics
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Publication Venue For
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Combined online Bayesian and windowed estimation of background and signal localization facilitates active-feedback particle tracking in complex environments..
157:184108.
2022
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Communication: Weakening the critical dynamical slowing down of models with SALR interactions..
157:181103.
2022
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Reformulation of thermally assisted-occupation density functional theory in the Kohn-Sham framework..
156:174108.
2022
-
Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies..
156:154101.
2022
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The dimensional evolution of structure and dynamics in hard sphere liquids..
156:134502.
2022
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Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface..
155:214105.
2021
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Electron ratcheting in self-assembled soft matter..
155:055102.
2021
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Solution of disordered microphases in the Bethe approximation..
155:024501.
2021
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Characterization and efficient Monte Carlo sampling of disordered microphases..
154:244506.
2021
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A grid-free approach for simulating sweep and cyclic voltammetry..
154:161101.
2021
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Describing polymer polarizability with localized orbital scaling correction in density functional theory..
154:054302.
2021
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Mapping solvation heterogeneity in live cells by hyperspectral stimulated Raman scattering microscopy..
152:174201.
2020
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Visualizing the impact of chloride addition on the microscopic carrier dynamics of MAPbI3
thin films using femtosecond transient absorption microscopy.
151:234710-234710.
2019
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A protein corona primer for physical chemists..
151:130901.
2019
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Gardner physics in amorphous solids and beyond..
151:010901.
2019
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Selective hyperpolarization of heteronuclear singlet states via pulsed microtesla SABRE..
151:044201.
2019
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Charge transfer excitation energies from ground state density functional theory calculations..
150:144109.
2019
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Integrated tempering enhanced sampling method as the infinite switching limit of simulated tempering..
149:084114.
2018
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A microscopic model of the Stokes-Einstein relation in arbitrary dimension..
148:224503.
2018
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Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping..
148:064110.
2018
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Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD..
147:214309.
2017
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Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials..
147:134105.
2017
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Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations..
147:161732.
2017
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Communication: Microphase equilibrium and assembly dynamics..
147:091102.
2017
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On extending Kohn-Sham density functionals to systems with fractional number of electrons..
146:214109.
2017
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Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems..
146:154110.
2017
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Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems..
146:124104.
2017
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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
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Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation..
145:144105.
2016
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Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics..
145:124109.
2016
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Density-functional theory computer simulations of CZTS0.25Se0.75 alloy phase diagrams.
145.
2016
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Full-dimensional quantum dynamics of CO in collision with H2..
145:034308.
2016
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Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory..
144:224107.
2016
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Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface..
144:104703.
2016
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Efficient measurement of point-to-set correlations and overlap fluctuations in glass-forming liquids..
144:024501.
2016
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Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals..
143:224110.
2015
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Phase ordering of zig-zag and bow-shaped hard needles in two dimensions..
143:114505.
2015
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On the origin of multi-component bulk metallic glasses: Atomic size mismatches and de-mixing.
143:054501-054501.
2015
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Selection of active spaces for multiconfigurational wavefunctions.
142.
2015
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A consistent hierarchy of generalized kinetic equation approximations to the master equation applied to surface catalysis..
142:234703.
2015
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Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory..
142:154113.
2015
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Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations..
141:214102.
2014
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Long-lived polarization protected by symmetry..
141:134307.
2014
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Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.
141:124104-124104.
2014
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Exact dynamical coarse-graining without time-scale separation.
141:044109-044109.
2014
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Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework..
141:024105.
2014
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Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4))..
141:024119.
2014
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Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation..
140:18A511.
2014
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Linear-response time-dependent density-functional theory with pairing fields..
140:18A522.
2014
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Preface: Special topic on advances in density functional theory..
140:18A101.
2014
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Composite and shaped pulses for efficient and robust pumping of disconnected eigenstates in magnetic resonance..
140:014201.
2014
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Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation..
139:224105.
2013
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Benchmark tests and spin adaptation for the particle-particle random phase approximation..
139:174110.
2013
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Dimensional dependence of the Stokes-Einstein relation and its violation..
139:164502.
2013
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Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation..
139:154109.
2013
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Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles..
139:104112.
2013
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Extension of many-body theory and approximate density functionals to fractional charges and fractional spins..
139:104114.
2013
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The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling..
139:054110.
2013
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Wave function methods for fractional electrons..
139:074107.
2013
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A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange..
138:174105.
2013
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Fukui function and response function for nonlocal and fractional systems..
138:184108.
2013
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Geometrical frustration and static correlations in hard-sphere glass formers..
138:12A515.
2013
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Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials..
138:084105.
2013
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Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs..
138:045102.
2013
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Achieving partial decoherence in surface hopping through phase correction..
137:22A528.
2012
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Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains..
137:214106.
2012
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Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons..
137:104107.
2012
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Variational fractional-spin density-functional theory for diradicals..
137:114112.
2012
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[N]pT Monte Carlo simulations of the cluster-crystal-forming penetrable sphere model..
136:214106.
2012
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Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory..
136:204111.
2012
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Revisiting the mean-field picture of dipolar effects in solution NMR..
136:204509.
2012
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Analytical evaluation of Fukui functions and real-space linear response function..
136:144110.
2012
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Scattering of nitrogen molecules by silver atoms..
136:164305.
2012
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An algebraic operator approach to electronic structure..
135:244111.
2011
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Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms.
135.
2011
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Relaxation of energetic S(1
D) atoms in Xe gas: Comparison of ab initio calculations with experimental data.
135.
2011
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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
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Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction..
135:024101.
2011
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Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method..
134:204115.
2011
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Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics..
134:144102.
2011
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Communication: An exact short-time solver for the time-dependent Schrödinger equation..
134:041101.
2011
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Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness..
133:164107.
2010
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Structure and spectroscopy of ground and excited states of LiYb.
133.
2010
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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
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Conductive junctions with parallel graphene sheets..
132:114703.
2010
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Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function..
132:054109.
2010
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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
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Estimation of molar absorptivities and pigment sizes for eumelanin and pheomelanin using femtosecond transient absorption spectroscopy..
131:181106.
2009
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Optimized, unequal pulse spacing in multiple echo sequences improves refocusing in magnetic resonance..
131:204510.
2009
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A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding..
131:154117.
2009
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Trapping hydrogen atoms from a neon-gas matrix: A theoretical simulation.
131.
2009
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On removal of charge singularity in Poisson–Boltzmann equation.
130:145101-145101.
2009
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Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method..
130:164111.
2009
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One- and two-photon absorption of highly conjugated multiporphyrin systems in the two-photon Soret transition region..
130:134506.
2009
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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
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Analytical potential energy surfaces for N3 low-lying doublet states.
130.
2009
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Photodissociation of ClN3 at 157 nm: Theory suggests a pathway leading to cyclic CN3.
129.
2008
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Exploring chemical space with discrete, gradient, and hybrid optimization methods..
129:174105.
2008
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Optimized effective potentials from arbitrary basis sets..
129:194102.
2008
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A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes..
129:154106.
2008
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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
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A gradient-directed Monte Carlo approach to molecular design..
129:064102.
2008
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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
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Enhanced nonlinear magnetic resonance signals via square wave dipolar fields..
129:054502.
2008
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Inverse molecular design in a tight-binding framework..
129:044106.
2008
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Propagation of complex shaped ultrafast pulses in highly optically dense samples..
128:154312.
2008
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Allovalency revisited: an analysis of multisite phosphorylation and substrate rebinding..
128:115106.
2008
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Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach..
128:124510.
2008
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Size extensivity of the direct optimized effective potential method..
128:114702.
2008
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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
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Optimized effective potentials from electron densities in finite basis sets..
127:174101.
2007
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Cobaltocene as a spin filter..
127:141104.
2007
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Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations..
127:144107.
2007
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Sequential quadratic programming method for determining the minimum energy path..
127:164107.
2007
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Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection..
127:034101.
2007
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Monte Carlo simulation and molecular theory of tethered polyelectrolytes..
126:244902.
2007
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Development of exchange-correlation functionals with minimal many-electron self-interaction error..
126:191109.
2007
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Gas-solid coexistence of adhesive spheres..
126:196101.
2007
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Role of the exchange-correlation potential in ab initio electron transport calculations..
126:201102.
2007
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Multiphoton femtosecond phase-coherent two-dimensional electronic spectroscopy..
126:164307.
2007
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Time-resolved spectroscopy of silver nanocubes: Observation and assignment of coherently excited vibrational modes.
126.
2007
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Efficient global biopolymer sampling with end-transfer configurational bias Monte Carlo..
126:044107.
2007
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Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods..
125:244108.
2006
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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
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Surface-enhanced Raman scattering of silver-gold bimetallic nanostructures with hollow interiors..
125:44710.
2006
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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
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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
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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
-
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
-
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
-
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
-
Designing new thermoreversible gels by molecular tailoring of hydrophilic-hydrophobic interactions.
112:3063-3070.
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
-
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
1998
-
Ultraslow nonequilibrium dynamics in supercooled glycerol by stimulated Brillouin gain spectroscopy.
106:3393-3401.
1997
-
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
-
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
-
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
-
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
-
Intermolecular multiple-quantum coherences and cross correlations in solution nuclear magnetic resonance.
98:6779-6800.
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 divideâandâconquer densityâfunctional 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
-
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
-
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
-
Rotational energy transfer in CH3F: The ΔJ=n, ΔK=0 processes.
92:6480-6491.
1990
-
Three-quantum nuclear magnetic resonance spectroscopy of liquid water: Intermolecular multiple-quantum coherence generated by spin-cavity coupling.
93:858-860.
1990
-
A time-resolved study of rotational energy transfer into A and E symmetry species of 13
CH3F.
90:3520-3527.
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
-
Understanding dephasing in mixed molecular crystals. II. Semiclassical dephasing and superradiance for hundreds of coupled absorbers.
90:6034-6046.
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
-
Determination of the spectrum of recoil energies for chlorine atoms generated by the 35
Cl(n,γ) 36
Cl nuclear process.
79:6419-6421.
1983
-
Generalized hydrodynamic theory of viscoelasticity.
80:2102-2114.
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
-
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
-
Effects of interatomic attraction on total cross sections in curve crossing collisions.
70:4524-4533.
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
-
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
-
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