Skylaris CK - Search Results

1

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.

Mao Y, Horn PR, Mardirossian N, Head-Gordon T, Skylaris CK, Head-Gordon M. Mao Y, et al. Among authors: skylaris ck. J Chem Phys. 2016 Jul 28;145(4):044109. doi: 10.1063/1.4959125. J Chem Phys. 2016. PMID: 27475350

2

Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon.

Skylaris CK, Haynes PD. Skylaris CK, et al. J Chem Phys. 2007 Oct 28;127(16):164712. doi: 10.1063/1.2796168. J Chem Phys. 2007. PMID: 17979376 Free article.

3

Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules.

Fox SJ, Pittock C, Fox T, Tautermann CS, Malcolm N, Skylaris CK. Fox SJ, et al. Among authors: skylaris ck. J Chem Phys. 2011 Dec 14;135(22):224107. doi: 10.1063/1.3665893. J Chem Phys. 2011. PMID: 22168680

4

Pulay forces from localized orbitals optimized in situ using a psinc basis set.

Ruiz-Serrano Á, Hine ND, Skylaris CK. Ruiz-Serrano Á, et al. Among authors: skylaris ck. J Chem Phys. 2012 Jun 21;136(23):234101. doi: 10.1063/1.4728026. J Chem Phys. 2012. PMID: 22779575 Free article.

5

A variational method for density functional theory calculations on metallic systems with thousands of atoms.

Ruiz-Serrano Á, Skylaris CK. Ruiz-Serrano Á, et al. Among authors: skylaris ck. J Chem Phys. 2013 Aug 7;139(5):054107. doi: 10.1063/1.4817001. J Chem Phys. 2013. PMID: 23927243

6

Variationally localized search direction method for constrained optimization of non-orthogonal, localized orbitals in electronic structure calculations.

Ruiz-Serrano Á, Skylaris CK. Ruiz-Serrano Á, et al. Among authors: skylaris ck. J Chem Phys. 2013 Oct 28;139(16):164110. doi: 10.1063/1.4826164. J Chem Phys. 2013. PMID: 24182007

7

What Is the Price of Open-Source Software?

Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. Krylov AI, et al. Among authors: skylaris ck. J Phys Chem Lett. 2015 Jul 16;6(14):2751-4. doi: 10.1021/acs.jpclett.5b01258. J Phys Chem Lett. 2015. PMID: 26266858 No abstract available.

8

Advanced Potential Energy Surfaces for Molecular Simulation.

Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Albaugh A, et al. Among authors: skylaris ck. J Phys Chem B. 2016 Sep 22;120(37):9811-32. doi: 10.1021/acs.jpcb.6b06414. J Phys Chem B. 2016. PMID: 27513316 Free PMC article. Review.

9

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.

Dziedzic J, Mao Y, Shao Y, Ponder J, Head-Gordon T, Head-Gordon M, Skylaris CK. Dziedzic J, et al. Among authors: skylaris ck. J Chem Phys. 2016 Sep 28;145(12):124106. doi: 10.1063/1.4962909. J Chem Phys. 2016. PMID: 27782640

10

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

Womack JC, Mardirossian N, Head-Gordon M, Skylaris CK. Womack JC, et al. Among authors: skylaris ck. J Chem Phys. 2016 Nov 28;145(20):204114. doi: 10.1063/1.4967960. J Chem Phys. 2016. PMID: 27908114

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

102 results

Search Page

Filters