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- Donald M Camaioni, Christine A Schwerdtfeger
- The journal of physical chemistry. A
- 2005

- Bojana Ginovska, Donald M Camaioni, Michel Dupuis, Christine A Schwerdtfeger, Quinn Gil
- The journal of physical chemistry. A
- 2008

Dielectric continuum solvation models are widely used because they are a computationally efficacious way to simulate equilibrium properties of solutes. With advances that allow for molecular-shapedâ€¦ (More)

- Neil Shenvi, Helen van Aggelen, Yang Yang, Weitao Yang, Christine A Schwerdtfeger, David A. Mazziotti
- The Journal of chemical physics
- 2013

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to bothâ€¦ (More)

- Puja Goyal, Christine A Schwerdtfeger, Alexander V. Soudackov, Sharon Hammes-Schiffer
- The journal of physical chemistry. B
- 2016

Nonadiabatic dynamics simulations of photoinduced proton-coupled electron transfer (PCET) in a phenol-amine complex in solution were performed. The electronic potential energy surfaces were generatedâ€¦ (More)

- Andrew M Sand, Christine A Schwerdtfeger, David A. Mazziotti
- The Journal of chemical physics
- 2012

Recently, parameterization of the two-electron reduced density matrix (2-RDM) has made possible the determination of electronic energies with greater accuracy and lower cost than traditionalâ€¦ (More)

- Christine A Schwerdtfeger, David A. Mazziotti
- The Journal of chemical physics
- 2012

Minimizing the electronic energy with respect to a parameterized two-electron reduced density matrix (2-RDM) is known as a parametric variational 2-RDM method. The parametric 2-RDM method with the Mâ€¦ (More)

- Christine A Schwerdtfeger, David A. Mazziotti
- The journal of physical chemistry. A
- 2011

Parametrization of the 2-electron reduced density matrix (2-RDM) rather than the many-electron wave function yields a new family of electronic-structure methods that are faster and more accurate thanâ€¦ (More)

- John M Sanders, Yongcheng Song, +16 authors Eric Oldfield
- Journal of medicinal chemistry
- 2005

We report the design, synthesis and testing of a series of novel bisphosphonates, pyridinium-1-yl-hydroxy-bisphosphonates, based on the results of comparative molecular similarity indices analysisâ€¦ (More)

- Christine A Schwerdtfeger, David A. Mazziotti
- The Journal of chemical physics
- 2012

Treatment of two-electron excitations is a fundamental but computationally expensive part of ab initio calculations of many-electron correlation. In this paper we develop a low-rank spectralâ€¦ (More)

- Christine A Schwerdtfeger, David A. Mazziotti
- The Journal of chemical physics
- 2009

Quantum phase transitions in N-particle systems can be identified and characterized by the movement of the two-particle reduced density matrix (2-RDM) along the boundary of its N-representable convexâ€¦ (More)