Head-Gordon T - Search Results

1

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions.

Aldossary A, Gimferrer M, Mao Y, Hao H, Das AK, Salvador P, Head-Gordon T, Head-Gordon M. Aldossary A, et al. J Phys Chem A. 2023 Feb 23;127(7):1760-1774. doi: 10.1021/acs.jpca.2c08061. Epub 2023 Feb 8. J Phys Chem A. 2023. PMID: 36753558

2

Hydration water dynamics near biological interfaces.

Johnson ME, Malardier-Jugroot C, Murarka RK, Head-Gordon T. Johnson ME, et al. J Phys Chem B. 2009 Apr 2;113(13):4082-92. doi: 10.1021/jp806183v. J Phys Chem B. 2009. PMID: 19425247

3

Current status of the AMOEBA polarizable force field.

Ponder JW, Wu C, Ren P, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA Jr, Head-Gordon M, Clark GN, Johnson ME, Head-Gordon T. Ponder JW, et al. J Phys Chem B. 2010 Mar 4;114(8):2549-64. doi: 10.1021/jp910674d. J Phys Chem B. 2010. PMID: 20136072 Free PMC article.

4

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

5

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

6

Optimizing solute-water van der Waals interactions to reproduce solvation free energies.

Nerenberg PS, Jo B, So C, Tripathy A, Head-Gordon T. Nerenberg PS, et al. J Phys Chem B. 2012 Apr 19;116(15):4524-34. doi: 10.1021/jp2118373. Epub 2012 Apr 6. J Phys Chem B. 2012. PMID: 22443635

7

Tribute to William C. Swope.

Head-Gordon T, Rice J. Head-Gordon T, et al. J Phys Chem B. 2014 Jun 19;118(24):6357-9. doi: 10.1021/jp502812z. J Phys Chem B. 2014. PMID: 24945854 No abstract available.

8

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.

9

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

10

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.

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 NCBI Filters

Text availability

Article attribute

Article type

Publication date

191 results

Search Page