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Journal of Chemical Theory and Computation|November 26, 2015
Benchmark Full Configuration Interaction Calculations on the Lowest-Energy (2)P and (4)P States of the Three-Electron Harmonium AtomJerzy Cioslowski, Eduard MatitoJournal of Chemical Theory and Computation|November 26, 2015
Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole DimerXue-Fang Yu, Shohei Yamazaki, Tetsuya TaketsuguJournal of Chemical Theory and Computation|November 26, 2015
A Computational Study (TDDFT and RICC2) of the Electronic Spectra of Pyranoanthocyanins in the Gas Phase and SolutionAngelo Domenico Quartarolo, Nino RussoJournal of Chemical Theory and Computation|November 26, 2015
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption EntropiesBart A De Moor, An Ghysels, Marie-Françoise Reyniers, et al.Journal of Chemical Theory and Computation|November 26, 2015
Molecular Dynamics Simulation Study of Chlorophyll a in Different Organic SolventsKhadga Karki, Danilo RoccatanoJournal of Chemical Theory and Computation|November 26, 2015
Efficient Explicit-Solvent Molecular Dynamics Simulations of Molecular Association Kinetics: Methane/Methane, Na(+)/Cl(-), Methane/Benzene, and K(+)/18-Crown-6 EtherMatthew C Zwier, Joseph W Kaus, Lillian T ChongJournal of Chemical Theory and Computation|November 26, 2015
Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics SimulationsGerald Mathias, Marcel D BaerJournal of Chemical Theory and Computation|November 26, 2015
Ab Initio Modeling of Donor-Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene-TetracyanoquinodimethaneJuan Aragó, Juan C Sancho-García, Enrique Ortí, et al.Journal of Chemical Theory and Computation|November 26, 2015
A Simple Algorithm for Determining Orthogonal, Self-Consistent Excited-State Wave Functions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous ElectronLeif D Jacobson, John M HerbertJournal of Chemical Theory and Computation|November 26, 2015
A New Efficient Method for Generating Conformations of Unfolded Proteins with Diverse Main-Chain Dihedral-Angle DistributionsYasutaka Seki, Yudai Shimbo, Takamasa Nonaka, et al.Pageof 1,139