Head-Gordon T - 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. J Chem Phys. 2016 Jul 28;145(4):044109. doi: 10.1063/1.4959125. J Chem Phys. 2016. PMID: 27475350

2

Single particle and collective hydration dynamics for hydrophobic and hydrophilic peptides.

Murarka RK, Head-Gordon T. Murarka RK, et al. J Chem Phys. 2007 Jun 7;126(21):215101. doi: 10.1063/1.2737050. J Chem Phys. 2007. PMID: 17567218

3

Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics.

Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Lambrecht DS, et al. J Phys Chem A. 2011 Jun 16;115(23):5928-35. doi: 10.1021/jp110334w. Epub 2011 Mar 15. J Phys Chem A. 2011. PMID: 21405045

4

Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach.

Lambrecht DS, Clark GN, Head-Gordon T, Head-Gordon M. Lambrecht DS, et al. J Phys Chem A. 2011 Oct 20;115(41):11438-54. doi: 10.1021/jp206064n. Epub 2011 Sep 2. J Phys Chem A. 2011. PMID: 21888323

5

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction.

Albaugh A, Demerdash O, Head-Gordon T. Albaugh A, et al. J Chem Phys. 2015 Nov 7;143(17):174104. doi: 10.1063/1.4933375. J Chem Phys. 2015. PMID: 26547155

6

Finding Our Way in the Dark Proteome.

Bhowmick A, Brookes DH, Yost SR, Dyson HJ, Forman-Kay JD, Gunter D, Head-Gordon M, Hura GL, Pande VS, Wemmer DE, Wright PE, Head-Gordon T. Bhowmick A, et al. J Am Chem Soc. 2016 Aug 10;138(31):9730-42. doi: 10.1021/jacs.6b06543. Epub 2016 Jul 19. J Am Chem Soc. 2016. PMID: 27387657 Free PMC article.

7

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. 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.

8

Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations.

Mao Y, Demerdash O, Head-Gordon M, Head-Gordon T. Mao Y, et al. J Chem Theory Comput. 2016 Nov 8;12(11):5422-5437. doi: 10.1021/acs.jctc.6b00764. Epub 2016 Oct 18. J Chem Theory Comput. 2016. PMID: 27709939

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. J Chem Phys. 2016 Sep 28;145(12):124106. doi: 10.1063/1.4962909. J Chem Phys. 2016. PMID: 27782640

10

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals.

Mardirossian N, Ruiz Pestana L, Womack JC, Skylaris CK, Head-Gordon T, Head-Gordon M. Mardirossian N, et al. J Phys Chem Lett. 2017 Jan 5;8(1):35-40. doi: 10.1021/acs.jpclett.6b02527. Epub 2016 Dec 12. J Phys Chem Lett. 2017. PMID: 27936759

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