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The Journal of Chemical Physics, 2008, 129(6), 064104 David Casanova, Martin Head-Gordon
DOI: 10.1063/1.2965131

Charge localization and Jahn-Teller distortions in the benzene dimer cation
The Journal of Chemical Physics, 2008, 129(7), 074104 Piotr A. Pieniazek, Stephen E. Bradforth, Anna I. Krylov
DOI: 10.1063/1.2969107

The mediated excitation energy transfer: Effects of bridge polarizability
The Journal of Chemical Physics, 2008, 129(8), 084708 Hung-Cheng Chen, Zhi-Qiang You, Chao-Ping Hsu
DOI: 10.1063/1.2970091

Locating Multiple Self-Consistent Field Solutions: An Approach Inspired by Metadynamics
Physical Review Letters, 2008, 101(19), 193001 Alex J. W. Thom
DOI: 10.1103/PhysRevLett.101.193001

Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states
The Journal of Chemical Physics, 2008, 129(17), 174109 Anthony Goodrow, Alexis T. Bell, Martin Head-Gordon
DOI: 10.1063/1.2992618

Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit
The Journal of Chemical Physics, 2008, 129(21), 214109 H. Lee Woodcock, Wenjun Zheng, An Ghysels, Yihan Shao, Jing Kong, Bernard R. Brooks
DOI: 10.1063/1.3013558

Chiral recognition of ethers by NMR spectroscopy
Chirality, 2009, 21(1), 51 Helmut Duddeck, Edison Diaz Gomez
DOI: 10.1002/chir.20605

A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
The Journal of Chemical Physics, 2008, 129(19), 194105 Prashant U. Manohar, Anna I. Krylov
DOI: 10.1063/1.3013087

Optical absorption of small silver clusters: Ag[sub n], (n=4-22)
The Journal of Chemical Physics, 2008, 129(19), 194108 M. Harb, F. Rabilloud, D. Simon, A. Rydlo, S. Lecoultre, F. Conus, V. Rodrigues, C. Fe´lix
DOI: 10.1063/1.3013557

Fast electron-correlation methods for molecular crystals: An application to the [small alpha], [small beta][sub 1], and [small beta][sub 2] modifications of solid formic acid
The Journal of Chemical Physics, 2008, 129(20), 204104 So Hirata
DOI: 10.1063/1.3021077

Electron Donation in the Water-Water Hydrogen Bond
Chemistry - A European Journal, 2009, 15(4), 851 RustamZ. Khaliullin, AlexisT. Bell, Martin Head-Gordon
DOI: 10.1002/chem.200802107

Molecular Motion and Performance Enhancement of BORAZAN Fluorescent Dyes
European Journal of Inorganic Chemistry, 2009(1), 104 Tyler J. Morin, Sergey V. Lindeman, James R. Gardinier
DOI: 10.1002/ejic.200800806

Enabling ab initio Hessian and frequency calculations of large molecules
The Journal of Chemical Physics, 2008, 129(23), 234101 Anuja P. Rahalkar, V. Ganesh, Shridhar R. Gadre
DOI: 10.1063/1.2978387

Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization
The Journal of Chemical Physics, 2008, 129(24), 244101 Joseph E. Subotnik, Sina Yeganeh, Robert J. Cave, Mark A. Ratner
DOI: 10.1063/1.3042233

Nonlocal van der Waals Density Functional Made Simple
Physical Review Letters, 2009, 103(6), 063004 Oleg A. Vydrov, Troy Van Voorhis
DOI: 10.1103/PhysRevLett.103.063004

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules
The Journal of Chemical Physics, 2009, 130(2), 024104 Jan Hendrik Starcke, Michael Wormit, Andreas Dreuw
DOI: 10.1063/1.3048877

Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights
The Journal of Chemical Physics, 2009, 130(3), 034109 Qin Wu, Benjamin Kaduk, Troy Van Voorhis
DOI: 10.1063/1.3059784

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
The Journal of Chemical Physics, 2009, 130(4), 044103 David Casanova, Lyudmila V. Slipchenko, Anna I. Krylov, Martin Head-Gordon
DOI: 10.1063/1.3066652

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
The Journal of Chemical Physics, 2009, 130(5), 054112 Mary A. Rohrdanz, Katie M. Martins, John M. Herbert
DOI: 10.1063/1.3073302

Electron Transport through Conjugated Molecules: When the [small pi] System Only Tells Part of the Story
ChemPhysChem, 2009, 10(1), 257 Gemma C. Solomon, David Q. Andrews, Richard P. Van Duyne, Mark A. Ratner
DOI: 10.1002/cphc.200800591

The perfect quadruples model for electron correlation in a valence active space
The Journal of Chemical Physics, 2009, 130(8), 084101 John A. Parkhill, Keith Lawler, Martin Head-Gordon
DOI: 10.1063/1.3086027

Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
The Journal of Chemical Physics, 2009, 130(8), 084103 David W. Small, Martin Head-Gordon
DOI: 10.1063/1.3069296

The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: A new Hamiltonian for hydrated-electron simulations
The Journal of Chemical Physics, 2009, 130(12), 124115 Leif D. Jacobson, Christopher F. Williams, John M. Herbert
DOI: 10.1063/1.3089425

Normal modes for large molecules with arbitrary link constraints in the mobile block Hessian approach
The Journal of Chemical Physics, 2009, 130(8), 084107 A. Ghysels, D. Van Neck, B. R. Brooks, V. Van Speybroeck, M. Waroquier
DOI: 10.1063/1.3071261

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
The Journal of Chemical Physics, 2009, 130(10), 104105 Oleg A. Vydrov, Troy Van Voorhis
DOI: 10.1063/1.3079684

A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants
The Journal of Chemical Physics, 2009, 130(12), 124113 Anna A. Golubeva, Piotr A. Pieniazek, Anna I. Krylov
DOI: 10.1063/1.3098949

Self-consistent-field calculations of core excited states
The Journal of Chemical Physics, 2009, 130(12), 124308 Nicholas A. Besley, Andrew T. B. Gilbert, Peter M. W. Gill
DOI: 10.1063/1.3092928

Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga
Analytical and Bioanalytical Chemistry, 2009, 394(1), 245 Leonard Nyadong, Edward G. Hohenstein, Asiri Galhena, Amy L. Lane, Julia Kubanek, C. David Sherrill, Facundo M. Fernandez
DOI: 10.1007/s00216-009-2674-3

Mechanism of a proton pump analyzed with computer simulations
Theoretical Chemistry Accounts, 2009 Ana-Nicoleta Bondar, Jeremy C. Smith, Marcus Elstner
DOI: 10.1007/s00214-009-0565-5

Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride
International Journal of Quantum Chemistry, 2009, 109(9), 1928 Olaseni Sode, Murat Keceli, So Hirata, Kiyoshi Yagi
DOI: 10.1002/qua.22022