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- Yihan Shao, Laszlo Fusti Molnar, +65 authors Martin Head-Gordon
- Physical chemistry chemical physics : PCCP
- 2006

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package,… (More)

- Rachael A Relph, Timothy L Guasco, +8 authors Mark A Johnson
- Science
- 2010

Many chemical reactions in atmospheric aerosols and bulk aqueous environments are influenced by the surrounding solvation shell, but the precise molecular interactions underlying such effects have rarely been elucidated. We exploited recent advances in isomer-specific cluster vibrational spectroscopy to explore the fundamental relation between the hydrogen… (More)

- Joseph E Subotnik, Robert J Cave, Ryan P Steele, Neil Shenvi
- The Journal of chemical physics
- 2009

For a system which undergoes electron or energy transfer in a polar solvent, we define the diabatic states to be the initial and final states of the system, before and after the nonequilibrium transfer process. We consider two models for the system-solvent interactions: A solvent which is linearly polarized in space and a solvent which responds linearly to… (More)

- Robert A. Distasio, Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon
- Journal of Computational Chemistry
- 2007

We present a new algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory (RI-MP2) and thoroughly assess its computational performance and chemical accuracy. This algorithm addresses the potential I/O bottlenecks associated with disk-based storage and access of the RI-MP2 t-amplitudes by… (More)

- Alexander J. Sodt, Ye Mei, +4 authors Yihan Shao
- The journal of physical chemistry. A
- 2015

In combined quantum mechanical/molecular mechanical (QM/MM) free energy calculations, it is often advantageous to have a frozen geometry for the quantum mechanical (QM) region. For such multiple-environment single-system (MESS) cases, two schemes are proposed here for estimating the polarization energy: the first scheme, termed MESS-E, involves a Roothaan… (More)

- Ryan P Steele
- The journal of physical chemistry. A
- 2015

This work describes an approach to accelerate ab initio Born-Oppenheimer molecular dynamics (MD) simulations by exploiting the inherent timescale separation between contributions from different atom-centered Gaussian basis sets. Several MD steps are propagated with a cost-efficient, low-level basis set, after which a dynamical correction accounts for large… (More)

- Joseph Subotnik, Ryan Steele, Neil Shenvi, Alex Sodt, Joe Subotnik
- 2011

Calculating stable diabatic states is crucial for predicting rates of electron or energy transfer, and this feature's techniques allows one to calculate the diabatic couplings that enter Marcus theory rates. Boys and Edmiston-Ruedenberg localization are unique tools for constructing diabatic states because they can be derived from physical models of… (More)

- Ryan P Steele, Robert A DiStasio, Martin Head-Gordon
- Journal of chemical theory and computation
- 2009

Basis set pairings for dual-basis calculations are presented for the aug-cc-pVXZ (X = D, T, Q) series of basis sets. Fidelity with single-basis results is assessed at the second-order Møller-Plesset perturbation theory (MP2) level within the resolution-of-the-identity (RI) approximation, using the S22 set of noncovalent interactions and a series of electron… (More)

- Yihan Shao, Laszlo Fusti Molnar, +64 authors Martin Head-Gordon
- 2006

Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package,… (More)

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