Skip Nav Destination
How surface-specific is 2nd-order non-linear spectroscopy?
Implicit self-consistent electrolyte model in plane-wave density-functional theory
A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids
Efficient and accurate description of adsorption in zeolites
Matrix isolation spectroscopy and spectral simulations of isotopically substituted C60 molecules
Influence of electric fields on metal self-diffusion barriers and its consequences on dendrite growth in batteries
Growth and characterization of Ca—Mo mixed oxide films on Mo(001)
Water-gas shift activity on Pt-Re surfaces and the role of the support
PERSPECTIVES
How surface-specific is 2nd-order non-linear spectroscopy?
J. Chem. Phys. 151, 230901 (2019)
https://doi.org/10.1063/1.5129108
COMMUNICATIONS
Eu2+: A suitable substituent for Pb2+ in CsPbX3 perovskite nanocrystals?
In Special Collection:
Colloidal Quantum Dots
J. Chem. Phys. 151, 231101 (2019)
https://doi.org/10.1063/1.5126473
ARTICLES
Theoretical Methods and Algorithms
Implicit self-consistent electrolyte model in plane-wave density-functional theory
J. Chem. Phys. 151, 234101 (2019)
https://doi.org/10.1063/1.5132354
A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid
J. Chem. Phys. 151, 234102 (2019)
https://doi.org/10.1063/1.5127856
Thermodynamics of chemical waves
J. Chem. Phys. 151, 234103 (2019)
https://doi.org/10.1063/1.5126528
Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. Formalism
J. Chem. Phys. 151, 234104 (2019)
https://doi.org/10.1063/1.5126800
Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids
J. Chem. Phys. 151, 234105 (2019)
https://doi.org/10.1063/1.5132543
Quasicubic model for metal halide perovskite nanocrystals
In Special Collection:
Colloidal Quantum Dots
J. Chem. Phys. 151, 234106 (2019)
https://doi.org/10.1063/1.5127528
Empirical S=O stretch vibrational frequency map
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 151, 234107 (2019)
https://doi.org/10.1063/1.5129464
Efficient and accurate description of adsorption in zeolites
In Special Collection:
JCP Emerging Investigators Special Collection
J. Chem. Phys. 151, 234108 (2019)
https://doi.org/10.1063/1.5123425
Vibrational (resonance) Raman optical activity with real time time dependent density functional theory
In Special Collection:
JCP Emerging Investigators Special Collection
J. Chem. Phys. 151, 234110 (2019)
https://doi.org/10.1063/1.5132294
Long-range corrected exchange-correlation kernels to describe excitons in second-harmonic generation
J. Chem. Phys. 151, 234111 (2019)
https://doi.org/10.1063/1.5126501
Dirac-Fock calculations on molecules in an adaptive multiwavelet basis
J. Chem. Phys. 151, 234112 (2019)
https://doi.org/10.1063/1.5128908
Regularizing the fast multipole method for use in molecular simulation
J. Chem. Phys. 151, 234113 (2019)
https://doi.org/10.1063/1.5122859
Quantum simulations of excited states with active-space downfolded Hamiltonians
J. Chem. Phys. 151, 234114 (2019)
https://doi.org/10.1063/1.5128103
Advanced Experimental Techniques
Atto Thio 12 as a promising dye for photo-CIDNP
In Special Collection:
Spin Chemistry
J. Chem. Phys. 151, 234201 (2019)
https://doi.org/10.1063/1.5128575
High-resolution cavity ring-down spectroscopy of the ν1 + ν6 combination band of methanol at 2.0 m
J. Chem. Phys. 151, 234202 (2019)
https://doi.org/10.1063/1.5125146
Fast destruction of singlet order in NMR experiments
In Special Collection:
Spin Chemistry
J. Chem. Phys. 151, 234203 (2019)
https://doi.org/10.1063/1.5131730
Atoms, Molecules, and Clusters
Matrix isolation spectroscopy and spectral simulations of isotopically substituted C60 molecules
In Special Collection:
JCP Editors' Choice 2019
J. Chem. Phys. 151, 234301 (2019)
https://doi.org/10.1063/1.5134454
Short-time dynamics and decay mechanism of E,E-2,4-hexadienal in the first light-absorbing S2() state
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 151, 234303 (2019)
https://doi.org/10.1063/1.5122221
Electronic and vibrational structure in the S and S1 states of corannulene
J. Chem. Phys. 151, 234305 (2019)
https://doi.org/10.1063/1.5129852
Spin-dependent electron transfer dynamics in a platinum-complex–donor–acceptor triad studied by transient-absorption detected magnetic field effect
In Special Collection:
Spin Chemistry
J. Chem. Phys. 151, 234306 (2019)
https://doi.org/10.1063/1.5127940
Liquids, Glasses, and Crystals
First-principles prediction of multiple stationary states in glass-forming liquids
J. Chem. Phys. 151, 234501 (2019)
https://doi.org/10.1063/1.5131350
Surfaces, Interfaces, and Materials
Chemical bonds in intercalation compounds CuxTiCh2 (Ch = S, Te)
J. Chem. Phys. 151, 234701 (2019)
https://doi.org/10.1063/1.5128299
Phase diagrams of honeycomb and square nanocrystal superlattices from the nanocrystal’s surface chemistry at the dispersion-air interface
In Special Collection:
Colloidal Quantum Dots
J. Chem. Phys. 151, 234702 (2019)
https://doi.org/10.1063/1.5128122
Electronic properties of Pb-I deficient lead halide perovskites
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 151, 234704 (2019)
https://doi.org/10.1063/1.5127513
Optoelectronic response of hybrid PbS-QD/graphene photodetectors
In Special Collection:
Colloidal Quantum Dots
J. Chem. Phys. 151, 234705 (2019)
https://doi.org/10.1063/1.5132562
Use of Au@Void@TiO2 yolk-shell nanostructures to probe the influence of oxide crystallinity on catalytic activity for low-temperature oxidations
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 151, 234706 (2019)
https://doi.org/10.1063/1.5132715
Influence of electric fields on metal self-diffusion barriers and its consequences on dendrite growth in batteries
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
J. Chem. Phys. 151, 234707 (2019)
https://doi.org/10.1063/1.5133429
Growth and characterization of Ca—Mo mixed oxide films on Mo(001)
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 151, 234708 (2019)
https://doi.org/10.1063/1.5129382
Upconverted excitonic photoluminescence from a two-dimensional lead-halide perovskite
J. Chem. Phys. 151, 234709 (2019)
https://doi.org/10.1063/1.5129779
Visualizing the impact of chloride addition on the microscopic carrier dynamics of MAPbI3 thin films using femtosecond transient absorption microscopy
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 151, 234710 (2019)
https://doi.org/10.1063/1.5127875
First-principles investigation of electrochemical dissolution of Pt nanoparticles and kinetic simulation
In Special Collection:
Catalytic Properties of Model Supported Nanoparticles
J. Chem. Phys. 151, 234711 (2019)
https://doi.org/10.1063/1.5129631
Plasmon-induced efficient hot carrier generation in graphene on gold ultrathin film with periodic array of holes: Ultrafast pump-probe spectroscopy
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 151, 234712 (2019)
https://doi.org/10.1063/1.5117882
Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
J. Chem. Phys. 151, 234713 (2019)
https://doi.org/10.1063/1.5131447
Water-gas shift activity on Pt-Re surfaces and the role of the support
In Special Collection:
Catalytic Properties of Model Supported Nanoparticles
J. Chem. Phys. 151, 234714 (2019)
https://doi.org/10.1063/1.5128735
Effect of metal ion solubility on the oxidative assembly of metal sulfide quantum dots
In Special Collection:
Colloidal Quantum Dots
J. Chem. Phys. 151, 234715 (2019)
https://doi.org/10.1063/1.5128932
Polymers and Soft Matter
Two competing acceptors: Electronic structure of PNDITBT probed by time-resolved electron paramagnetic resonance spectroscopy
In Special Collection:
Spin Chemistry
J. Chem. Phys. 151, 234901 (2019)
https://doi.org/10.1063/1.5128469
Dynamic structure factor of a lipid bilayer in the presence of a high electric field
J. Chem. Phys. 151, 234902 (2019)
https://doi.org/10.1063/1.5123786
Biological Molecules and Networks
Transition path dynamics in the binding of intrinsically disordered proteins: A simulation study
J. Chem. Phys. 151, 235101 (2019)
https://doi.org/10.1063/1.5129150
Influence of the cofactor structure on the photophysical processes initiating signal transduction in a phototropin-derived LOV domain
In Special Collection:
Spin Chemistry
J. Chem. Phys. 151, 235102 (2019)
https://doi.org/10.1063/1.5131856
