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Advances in Chemical Physics
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Unbounding the future: the nanotechnology revolution
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The Lewis acid-base concepts. An overview
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Nanosystems - molecular machinery, manufacturing, and computation
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Sedimentary Hydrocarbons, Biomarkers for Early Life
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems
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Theoretical study of the rovibrational spectrum of H2O–H2
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Rotating full- and reduced-dimensional quantum chemical models of molecules
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Are asymmetric stretch Raman spectra by centrosymmetric molecules depolarized?: The 2ν3 overtone of CO2
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Two features at the two-dimensional freezing transitions
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Super-fermion representation of quantum kinetic equations for the electron transport problem
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A molecular dynamics study of ethanol–water hydrogen bonding in binary structure I clathrate hydrate with CO2
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Relationships among coarse-grained field theories of fluctuations in polymer liquids
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Using nonproduct quadrature grids to solve the vibrational Schrödinger equation in 12D
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Convergence of vibrational angular momentum terms within the Watson Hamiltonian
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Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory
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Band structure and accumulation point in the spectrum of quantum collision operator in a one-dimensional molecular chain
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Photodissociation of N2O: Potential energy surfaces and absorption spectrum
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The isotropic remnant of the CO2 near-fully depolarized Raman 2ν3 overtone
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Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces
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The polarizable embedding coupled cluster method
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Derivation of the generalized Langevin equation in nonstationary environments
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Chemical potential perturbation: A method to predict chemical potentials in periodic molecular simulations
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Renormalization of the frozen Gaussian approximation to the quantum propagator
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The depolarized Raman 2ν3 overtone of CO2: A line-mixing shape analysis
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Global minimum structures and structural phase diagrams of modified Morse clusters: 11 ≤ N ≤ 30
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inferred← citeshttps://doi.org/10.1063/1.3582904openalex-snapshot
Simulation and theory of a model for tetrahedral colloidal particles
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Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation
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Two- and three-body interactions among nanoparticles in a polymer melt
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A novel method for analyzing energy relaxation in condensed phases using nonequilibrium molecular dynamics simulations: Application to the energy relaxation of intermolecular motions in liquid water
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Thermal decomposition mechanisms of methylamine, ethylamine, and 1-propylamine on Si(100)-2 × 1 surface
inferred← citeshttps://doi.org/10.1063/1.3589407openalex-snapshot
State-to-state quantum dynamics of the H + HBr reaction: Competition between the abstraction and exchange reactions
inferred← citeshttps://doi.org/10.1063/1.3589911openalex-snapshot
Local control of non-adiabatic dissociation dynamics
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Adiabatic versus diabatic descriptions of the lowest Rydberg and valence $1^\Sigma ^{+}$Σ+1 states of HCl
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A global ab initio potential energy surface for HNO (a3A″) and quantum mechanical studies of vibrational states and reaction dynamics
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A state-specific partially internally contracted multireference coupled cluster approach
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Development of a new variational approach for thermal density matrices
inferred← citeshttps://doi.org/10.1063/1.3592782openalex-snapshot
Correcting model energies by numerically integrating along an adiabatic connection and a link to density functional approximations
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Nuclear motion on the orbitally degenerate electronic ground state of fully deuterated triatomic hydrogen
inferred← citeshttps://doi.org/10.1063/1.3593456openalex-snapshot
Integrating steepest-descent reaction pathways for large molecules
inferred← citeshttps://doi.org/10.1063/1.3593714openalex-snapshot
Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds
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Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO–LCMO approach
inferred← citeshttps://doi.org/10.1063/1.3595259openalex-snapshot
Product energy deposition of CN + alkane H abstraction reactions in gas and solution phases
inferred← citeshttps://doi.org/10.1063/1.3595260openalex-snapshot
Evaporation of Lennard-Jones fluids
inferred← citeshttps://doi.org/10.1063/1.3595513openalex-snapshot
Multi-reference state-universal coupled-cluster approaches to electronically excited states
inferred← citeshttps://doi.org/10.1063/1.3596748openalex-snapshot
Communication: Rovibrationally selected study of the N2+( X ; v+ = 1, N + = 0−8) + Ar charge transfer reaction using the vacuum ultraviolet laser pulsed field ionization-photoion method
inferred← citeshttps://doi.org/10.1063/1.3598108openalex-snapshot
Vibrational relaxation of azide ions in liquid-to-supercritical water
inferred← citeshttps://doi.org/10.1063/1.3598111openalex-snapshot
Entropy production in a mesoscopic chemical reaction system with oscillatory and excitable dynamics
inferred← citeshttps://doi.org/10.1063/1.3598428openalex-snapshot
Kinetic equations for classical and quantum Brownian particles and eigenfunction expansions as generalized functions
inferred← citeshttps://doi.org/10.1063/1.3598484openalex-snapshot
Molecular theory on dielectric constant at interfaces: A molecular dynamics study of the water/vapor interface
inferred← citeshttps://doi.org/10.1063/1.3599053openalex-snapshot
Semiclassical initial value representation study of internal conversion rates
inferred← citeshttps://doi.org/10.1063/1.3599452openalex-snapshot
All-boron analogues of aromatic hydrocarbons: B17− and B18−
inferred← citeshttps://doi.org/10.1063/1.3599477openalex-snapshot
Significant nonadiabatic effects in the C + CH reaction dynamics
inferred← citeshttps://doi.org/10.1063/1.3599710openalex-snapshot
Heterogeneous critical nucleation on a completely wettable substrate
inferred← citeshttps://doi.org/10.1063/1.3600066openalex-snapshot
New method of accurate estimation of the electron–phonon coupling constants in fractionally charged incommensurate electronic states in molecular systems
inferred← citeshttps://doi.org/10.1063/1.3600334openalex-snapshot
Study of ultrafast dynamics of 2-picoline by time-resolved photoelectron imaging
inferred← citeshttps://doi.org/10.1063/1.3600337openalex-snapshot
Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility
inferred← citeshttps://doi.org/10.1063/1.3600343openalex-snapshot
Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
inferred← citeshttps://doi.org/10.1063/1.3600352openalex-snapshot
Relaxation of energetic S(1D) atoms in Xe gas: Comparison of ab initio calculations with experimental data
inferred← citeshttps://doi.org/10.1063/1.3600616openalex-snapshot
A high-repetition rate scheme for synchrotron-based picosecond laser pump/x-ray probe experiments on chemical and biological systems in solution
inferred← citeshttps://doi.org/10.1063/1.3600656openalex-snapshot
Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions
inferred← citeshttps://doi.org/10.1063/1.3601344openalex-snapshot
Initial value representation for the SU(n) semiclassical propagator
inferred← citeshttps://doi.org/10.1063/1.3601750openalex-snapshot
Collective translational motions and cage relaxations in molecular ionic liquids
inferred← citeshttps://doi.org/10.1063/1.3602219openalex-snapshot
Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1′-bi(2-naphthol)
inferred← citeshttps://doi.org/10.1063/1.3602465openalex-snapshot
Index k saddles and dividing surfaces in phase space with applications to isomerization dynamics
inferred← citeshttps://doi.org/10.1063/1.3602469openalex-snapshot
Ultrasoft primitive model of polyionic solutions: Structure, aggregation, and dynamics
inferred← citeshttps://doi.org/10.1063/1.3603456openalex-snapshot
Gas phase solvatochromic effects of phenol and naphthol photoacids
inferred← citeshttps://doi.org/10.1063/1.3603968openalex-snapshot
Collision-induced dipole polarizability of helium dimer from explicitly correlated calculations
inferred← citeshttps://doi.org/10.1063/1.3604007openalex-snapshot
Ultrafast internal conversion in ethylene. I. The excited state lifetime
inferred← citeshttps://doi.org/10.1063/1.3604533openalex-snapshot
Intermolecular vibrations and fast relaxations in supercooled ionic liquids
inferred← citeshttps://doi.org/10.1063/1.3604561openalex-snapshot
Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model
inferred← citeshttps://doi.org/10.1063/1.3604565openalex-snapshot
On the stability of “non-magic” endohedrally doped Si clusters: A first-principles sampling study of M ${\rm Si}_{16}^+$Si16+ ( M = Ti,V,Cr)
inferred← citeshttps://doi.org/10.1063/1.3605504openalex-snapshot
Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation
inferred← citeshttps://doi.org/10.1063/1.3606495openalex-snapshot
Ultrafast vibrational relaxation dynamics of carbonyl stretching modes in Os3(CO)12
inferred← citeshttps://doi.org/10.1063/1.3607991openalex-snapshot
Comparison of standard and damped response formulations of magnetic circular dichroism
inferred← citeshttps://doi.org/10.1063/1.3610165openalex-snapshot
Efficient quantum trajectory representation of wavefunctions evolving in imaginary time
inferred← citeshttps://doi.org/10.1063/1.3611050openalex-snapshot
Quantum rate dynamics for proton transfer reaction in a model system: Effect of the rate promoting vibrational mode
inferred← citeshttps://doi.org/10.1063/1.3611400openalex-snapshot
Can quasiclassical trajectory calculations reproduce the extreme kinetic isotope effect observed in the muonic isotopologues of the H + H2 reaction?
inferred← citeshttps://doi.org/10.1063/1.3611401openalex-snapshot
The generalized active space concept in multiconfigurational self-consistent field methods
inferred← citeshttps://doi.org/10.1063/1.3613623openalex-snapshot
Interpretation of the water surface vibrational sum-frequency spectrum
inferred← citeshttps://doi.org/10.1063/1.3614779openalex-snapshot
Diffusive behavior from a quantum master equation
inferred← citeshttps://doi.org/10.1063/1.3615492openalex-snapshot
High-efficiency switching effect in porphyrin-ethyne-benzene conjugates
inferred← citeshttps://doi.org/10.1063/1.3615500openalex-snapshot
Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces
inferred← citeshttps://doi.org/10.1063/1.3615655openalex-snapshot
H+ versus D+ transfer from HOD+ to N2: Mode- and bond-selective effects
inferred← citeshttps://doi.org/10.1063/1.3615717openalex-snapshot
Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables
inferred← citeshttps://doi.org/10.1063/1.3615724openalex-snapshot
The spectroscopic characterization of the methoxy radical. III. Rotationally resolved $\skew3\tilde{A}^2A_1\text{–}\skew3\tilde{X}^2E$A2A1–X2E electronic and $\skew3\tilde{X}^2E$X2E submillimeter wave spectra of partially deuterated CH2DO and CHD2O radicals
inferred← citeshttps://doi.org/10.1063/1.3615941openalex-snapshot
Efficient calculation of α - and β -nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation
inferred← citeshttps://doi.org/10.1063/1.3616039openalex-snapshot
Least-squares analysis of overlapped bound-free absorption spectra and predissociation data in diatomics: The C(1Πu) state of I2
inferred← citeshttps://doi.org/10.1063/1.3617249openalex-snapshot
Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4
inferred← citeshttps://doi.org/10.1063/1.3618720openalex-snapshot
The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methods
inferred← citeshttps://doi.org/10.1063/1.3623423openalex-snapshot
Communication maps computed for homodimeric hemoglobin: Computational study of water-mediated energy transport in proteins
inferred← citeshttps://doi.org/10.1063/1.3624567openalex-snapshot
An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional
inferred← citeshttps://doi.org/10.1063/1.3624766openalex-snapshot
Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
inferred← citeshttps://doi.org/10.1063/1.3624841openalex-snapshot
Communication: Where does the first water molecule go in imidazole?
inferred← citeshttps://doi.org/10.1063/1.3625404openalex-snapshot
Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO
inferred← citeshttps://doi.org/10.1063/1.3625406openalex-snapshot
The cumulative measure of a force: A unified kinetic theory for rigid-sphere and inverse-square force law interactions
inferred← citeshttps://doi.org/10.1063/1.3625434openalex-snapshot
Temperature and scattering contrast dependencies of thickness fluctuations in surfactant membranes
inferred← citeshttps://doi.org/10.1063/1.3625958openalex-snapshot
How accurate are the nonlinear chemical Fokker-Planck and chemical Langevin equations?
inferred← citeshttps://doi.org/10.1063/1.3625959openalex-snapshot
Valence isoelectronic substitution in the B8− and B9− molecular wheels by an Al dopant atom: Umbrella-like structures of AlB7− and AlB8−
inferred← citeshttps://doi.org/10.1063/1.3626410openalex-snapshot
Novel numerical method for calculating the pressure tensor in spherical coordinates for molecular systems
inferred← citeshttps://doi.org/10.1063/1.3626412openalex-snapshot
Electronic and vibrational spectroscopy of intermediates in methane-to-methanol conversion by CoO+
inferred← citeshttps://doi.org/10.1063/1.3626525openalex-snapshot
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2
inferred← citeshttps://doi.org/10.1063/1.3626839openalex-snapshot
Vibrations of H+(D+) in stoichiometric LiNbO3 single crystal
inferred← citeshttps://doi.org/10.1063/1.3629779openalex-snapshot
Relativistic Jahn-Teller effects in the photoelectron spectra of tetrahedral P4, As4, Sb4, and Bi4
inferred← citeshttps://doi.org/10.1063/1.3630134openalex-snapshot
Electron correlation via frozen Gaussian dynamics
inferred← citeshttps://doi.org/10.1063/1.3631129openalex-snapshot
Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory
inferred← citeshttps://doi.org/10.1063/1.3632033openalex-snapshot
Thermodynamics for non-equilibrium pattern formation
inferred← citeshttps://doi.org/10.1063/1.3632086openalex-snapshot
Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation and their chiral discrimination
inferred← citeshttps://doi.org/10.1063/1.3632991openalex-snapshot
Local pressure components and surface tension of spherical interfaces. Thermodynamic versus mechanical definitions. I. A mesoscale modeling of droplets
inferred← citeshttps://doi.org/10.1063/1.3632994openalex-snapshot
Global ab initio potential energy surfaces for both the ground ($\tilde X{^1}A^{\prime} $X1A′) and excited ($\tilde A^1 A^{\prime \prime} $A1A′′) electronic states of HNO and vibrational states of the Renner-Teller $\tilde A^1 A^{\prime \prime} $A1A′′–$\tilde X{^1}A^{\prime} $X1A′system
inferred← citeshttps://doi.org/10.1063/1.3633240openalex-snapshot
Accurate time dependent wave packet calculations for the N + OH reaction
inferred← citeshttps://doi.org/10.1063/1.3633724openalex-snapshot
Optical-optical double resonance spectroscopy of the quasi-linear S2 state of CHF and CDF. I. Spectroscopic analysis
inferred← citeshttps://doi.org/10.1063/1.3634004openalex-snapshot
Dynamic properties of water around a protein–DNA complex from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.3634025openalex-snapshot
Quantum and semiclassical theories for nonadiabatic transitions based on overlap integrals related to fast degrees of freedom
inferred← citeshttps://doi.org/10.1063/1.3637499openalex-snapshot
Hydrogen bonded structure and dynamics of liquid-vapor interface of water-ammonia mixture: An ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1063/1.3637629openalex-snapshot
Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method
inferred← citeshttps://doi.org/10.1063/1.3639107openalex-snapshot
A semiclassical study of the thermal conductivity of low temperature liquids
inferred← citeshttps://doi.org/10.1063/1.3643767openalex-snapshot
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy
inferred← citeshttps://doi.org/10.1063/1.3644336openalex-snapshot
Density functional theory calculations of dynamic first hyperpolarizabilities for organic molecules in organic solvent: Comparison to experiment
inferred← citeshttps://doi.org/10.1063/1.3644337openalex-snapshot
On the role of dynamical barriers in barrierless reactions at low energies: S(1D) + H2
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