1. Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals. Issue 5 (8th March 2017) Authors: Ruiz Pestana, Luis; Mardirossian, Narbe; Head-Gordon, Martin; Head-Gordon, Teresa Journal: Chemical science Issue: Volume 8:Issue 5(2017) Page Start: 3554 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data. Issue 12 (9th March 2020) Authors: Li, Jie; Bennett, Kochise C.; Liu, Yuchen; Martin, Michael V.; Head-Gordon, Teresa Journal: Chemical science Issue: Volume 11:Issue 12(2020) Page Start: 3180 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals. Issue 15 (8th April 2021) Authors: Lininger, Christianna N.; Gauthier, Joseph A.; Li, Wan-Lu; Rossomme, Elliot; Welborn, Valerie Vaissier; Lin, Zhou; Head-Gordon, Teresa; Head-Gordon, Martin; Bell, Alexis T. Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 15(2021) Page Start: 9394 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Dynamical inversion of the energy landscape promotes non-equilibrium self-assembly of binary mixtures. Issue 6 (10th January 2018) Authors: Pestana, Luis Ruiz; Minnetian, Natalie; Lammers, Laura Nielsen; Head-Gordon, Teresa Journal: Chemical science Issue: Volume 9:Issue 6(2018) Page Start: 1640 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls. Issue 2 (13th December 2019) Authors: Rossomme, Elliot; Lininger, Christianna N.; Bell, Alexis T.; Head-Gordon, Teresa; Head-Gordon, Martin Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 2(2019) Page Start: 781 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Inertial extended-Lagrangian scheme for solving charge equilibration models. Issue 34 (15th August 2019) Authors: Leven, Itai; Head-Gordon, Teresa Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 34(2019) Page Start: 18652 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field. Issue 7 (6th February 2017) Authors: Esser, Alexander; Belsare, Saurabh; Marx, Dominik; Head-Gordon, Teresa Journal: Physical chemistry chemical physics Issue: Volume 19:Issue 7(2017) Page Start: 5579 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species. (17th November 2021) Authors: Stauch, Tim; Ganoe, Brad; Wong, Jonathan; Lee, Joonho; Rettig, Adam; Liang, Jiashu; Li, Jie; Epifanovsky, Evgeny; Head-Gordon, Teresa; Head-Gordon, Martin Journal: Molecular physics Issue: Volume 119:Number 21/22(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. New developments in force fields for biomolecular simulations. (April 2018) Authors: Nerenberg, Paul S; Head-Gordon, Teresa Journal: Current opinion in structural biology Issue: Volume 49(2018) Page Start: 129 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. (10th May 2022) Authors: Haghighatlari, Mojtaba; Li, Jie; Guan, Xingyi; Zhang, Oufan; Das, Akshaya; Stein, Christopher J.; Heidar-Zadeh, Farnaz; Liu, Meili; Head-Gordon, Martin; Bertels, Luke; Hao, Hongxia; Leven, Itai; Head-Gordon, Teresa Journal: Digital discovery Issue: Volume 1:Number 3(2022) Page Start: 333 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗