Skip Nav Destination
Issues
15 October 2001
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Effects of vibrational excitation of target molecule in charge–transfer reaction of with at thermal energy
J. Chem. Phys. 115, 6811–6814 (2001)
https://doi.org/10.1063/1.1410941
ARTICLES
Theoretical Methods and Algorithms
Quantum chemistry using the density matrix renormalization group
J. Chem. Phys. 115, 6815–6821 (2001)
https://doi.org/10.1063/1.1389475
Higher order derivatives for nuclear indexes in the framework of density functional theory
J. Chem. Phys. 115, 6822–6826 (2001)
https://doi.org/10.1063/1.1394755
Analysis of the linear response function along the adiabatic connection from the Kohn–Sham to the correlated system
J. Chem. Phys. 115, 6827–6833 (2001)
https://doi.org/10.1063/1.1405011
A fourth-order real-space algorithm for solving local Schrödinger equations
J. Chem. Phys. 115, 6841–6846 (2001)
https://doi.org/10.1063/1.1404142
Statistical angular correlation coefficients and second electron-pair moments for atoms
J. Chem. Phys. 115, 6847–6852 (2001)
https://doi.org/10.1063/1.1405010
An efficient combination of computational techniques for investigating electronic resonance states in molecules
J. Chem. Phys. 115, 6853–6861 (2001)
https://doi.org/10.1063/1.1405117
Accuracy of free-energy perturbation calculations in molecular simulation. II. Heuristics
J. Chem. Phys. 115, 6866–6875 (2001)
https://doi.org/10.1063/1.1405449
Practical implementation of the instanton theory for the ground-state tunneling splitting
J. Chem. Phys. 115, 6881–6897 (2001)
https://doi.org/10.1063/1.1406532
On the direct evaluation of the equilibrium distribution of clusters by simulation. II
J. Chem. Phys. 115, 6898–6906 (2001)
https://doi.org/10.1063/1.1406977
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
Glyoxal photodissociation. II. An ab initio direct classical trajectory study of
J. Chem. Phys. 115, 6907–6912 (2001)
https://doi.org/10.1063/1.1404141
Gas phase electronic spectrum of in the visible
J. Chem. Phys. 115, 6913–6919 (2001)
https://doi.org/10.1063/1.1404391
Transition state dynamics of the reaction studied by dissociative photodetachment of
J. Chem. Phys. 115, 6931–6940 (2001)
https://doi.org/10.1063/1.1404148
Relative stabilities of H- and D-bonded isotopomers of HCN⋯HF and HNC⋯HF
J. Chem. Phys. 115, 6941–6945 (2001)
https://doi.org/10.1063/1.1405006
Conditions conducive to the chemi-ionization reaction
J. Chem. Phys. 115, 6946–6950 (2001)
https://doi.org/10.1063/1.1405007
Photoelectron spectroscopy of chlorine dioxide and its negative ion: A quantum dynamical study
J. Chem. Phys. 115, 6951–6960 (2001)
https://doi.org/10.1063/1.1405018
photodissociation: Comparison between linear and T-shaped isomers dynamics
J. Chem. Phys. 115, 6961–6973 (2001)
https://doi.org/10.1063/1.1401807
The visible laser excitation spectrum of YbOH: The transition
J. Chem. Phys. 115, 6974–6978 (2001)
https://doi.org/10.1063/1.1404145
Methylation effects in state resolved quenching of highly vibrationally excited azabenzenes I. Collisions with water
J. Chem. Phys. 115, 6990–7001 (2001)
https://doi.org/10.1063/1.1400782
Intracluster photodimerization of thymine: Size-dependent modes of cluster ion fragmentation
J. Chem. Phys. 115, 7002–7005 (2001)
https://doi.org/10.1063/1.1406136
Ab initio simulation of ammonia monohydrate and ammonium hydroxide
J. Chem. Phys. 115, 7006–7014 (2001)
https://doi.org/10.1063/1.1398104
Ab initio ground potential energy surface and transition state theory kinetics study of the reactions
J. Chem. Phys. 115, 7015–7031 (2001)
https://doi.org/10.1063/1.1398101
Stabilization of predissociating nitric oxide Rydberg molecules using microwave and radio-frequency fields
J. Chem. Phys. 115, 7032–7040 (2001)
https://doi.org/10.1063/1.1400788
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
High-pressure structures of methane hydrate observed up to 8 GPa at room temperature
H. Hirai; Y. Uchihara; H. Fujihisa; M. Sakashita; E. Katoh; K. Aoki; K. Nagashima; Y. Yamamoto; T. Yagi
J. Chem. Phys. 115, 7066–7070 (2001)
https://doi.org/10.1063/1.1403690
Space-dependent self-diffusion processes in molten copper halides: A molecular dynamics study
J. Chem. Phys. 115, 7071–7075 (2001)
https://doi.org/10.1063/1.1401827
Anharmonic effects on photo-induced electron transfer: A Redfield approach
J. Chem. Phys. 115, 7076–7085 (2001)
https://doi.org/10.1063/1.1402985
fundamental vibrational relaxation in solution studied by transient electronic absorption spectroscopy
J. Chem. Phys. 115, 7086–7093 (2001)
https://doi.org/10.1063/1.1404393
Application of time resolved area normalized emission spectroscopy to multicomponent systems
J. Chem. Phys. 115, 7094–7099 (2001)
https://doi.org/10.1063/1.1405017
Contact pair correlation functions and equation of state for additive hard disk fluid mixtures
J. Chem. Phys. 115, 7123–7129 (2001)
https://doi.org/10.1063/1.1405450
Primary and secondary effective charges for electrical double layer systems with asymmetric electrolytes
J. Chem. Phys. 115, 7144–7160 (2001)
https://doi.org/10.1063/1.1398587
Surfaces, Interfaces, and Materials
Dimer-formation in the bis(arene)chromium fulleride
J. Chem. Phys. 115, 7161–7165 (2001)
https://doi.org/10.1063/1.1404989
Templating of cylindrical and spherical block copolymer microdomains by layered silicates
J. Chem. Phys. 115, 7166–7174 (2001)
https://doi.org/10.1063/1.1403003
Effect of silicate layer anisotropy on cylindrical and spherical microdomain ordering in block copolymer nanocomposites
J. Chem. Phys. 115, 7175–7181 (2001)
https://doi.org/10.1063/1.1403004
A first principles study of methanol decomposition on Pd(111): Mechanisms for O–H bond scission and C–O bond scission
J. Chem. Phys. 115, 7182–7186 (2001)
https://doi.org/10.1063/1.1405157
Infrared spectroscopy studies of iodoethane on Adsorption and thermal decomposition leading to adsorbate ordering
J. Chem. Phys. 115, 7187–7195 (2001)
https://doi.org/10.1063/1.1405156
Ab initio molecular dynamics simulation of the Ag(111)-water interface
J. Chem. Phys. 115, 7196–7206 (2001)
https://doi.org/10.1063/1.1403438
Structural relaxation kinetics of antimony borate glasses with covalent bonding character
J. Chem. Phys. 115, 7207–7214 (2001)
https://doi.org/10.1063/1.1404990
A metallic endohedral fullerene
J. Chem. Phys. 115, 7215–7218 (2001)
https://doi.org/10.1063/1.1406500
Ab initio study of the electrochemical polymerization mechanism of ω–diamines
J. Chem. Phys. 115, 7219–7226 (2001)
https://doi.org/10.1063/1.1382868
Polymers, Biopolymers, and Complex Systems
Elastic constants from direct correlation functions in nematic liquid crystals: A computer simulation study
J. Chem. Phys. 115, 7227–7234 (2001)
https://doi.org/10.1063/1.1404388
Electrostatic complexation of spheres and chains under elastic stress
J. Chem. Phys. 115, 7245–7252 (2001)
https://doi.org/10.1063/1.1403688
Exact results for parallel-chain kinetic models of biological transport
J. Chem. Phys. 115, 7253–7259 (2001)
https://doi.org/10.1063/1.1405446
The local free volume, glass transition, and ionic conductivity in a polymer electrolyte: A positron lifetime study
J. Chem. Phys. 115, 7260–7270 (2001)
https://doi.org/10.1063/1.1402633
Large scale and mesoscopic hydrodynamics for dissipative particle dynamics
J. Chem. Phys. 115, 7271–7284 (2001)
https://doi.org/10.1063/1.1402989
Conformational kinetics in liquid n-butane by transition path sampling
J. Chem. Phys. 115, 7285–7292 (2001)
https://doi.org/10.1063/1.1405445
Cooperative walks in a cubic lattice: Protein folding as a many-body problem
J. Chem. Phys. 115, 7293–7297 (2001)
https://doi.org/10.1063/1.1405447
Complexation of DNA with positive spheres: Phase diagram of charge inversion and reentrant condensation
J. Chem. Phys. 115, 7298–7308 (2001)
https://doi.org/10.1063/1.1402988
Monte Carlo simulation of polymer brushes in narrow pores
J. Chem. Phys. 115, 7309–7318 (2001)
https://doi.org/10.1063/1.1405444
Isotropic-nematic phase separation in asymmetrical rod-plate mixtures
J. Chem. Phys. 115, 7319–7329 (2001)
https://doi.org/10.1063/1.1403686
LETTERS TO THE EDITOR
Errata
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.