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Department of Chemistry

 
General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction
HGA Burton, AJW Thom
– Journal of Chemical Theory and Computation
(2019)
Finite field formalism for bulk electrolyte solutions
SJ Cox, M Sprik
– The Journal of Chemical Physics
(2019)
151,
064506
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent
S Xiao, H Liang, DJ Wales
– The journal of physical chemistry letters
(2019)
4829
Phase behavior of empirical potentials of titanium dioxide
A Reinhardt
– Journal of Chemical Physics
(2019)
151,
064505
Path-integral dynamics of water using curvilinear centroids
G Trenins, MJ Willatt, SC Althorpe
– The Journal of Chemical Physics
(2019)
151,
054109
A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction.
HGA Burton, AJW Thom
– Journal of chemical theory and computation
(2019)
acs.jctc.9b00441
The nPYc-Toolbox, a Python module for the pre-processing, quality-control, and analysis of metabolic profiling datasets.
CJ Sands, AM Wolfer, GD Correia, N Sadawi, A Ahmed, B Jiménez, MR Lewis, RC Glen, JK Nicholson, JT Pearce
– Bioinformatics (Oxford, England)
(2019)
Large deviations in models of growing clusters with symmetry-breaking transitions
RL Jack
– Physical Review E
(2019)
100,
ARTN 012140
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
I Cortés-Ciriano, A Bender
– Journal of Chemical Information and Modeling
(2019)
59,
3330
Using SCF metadynamics to extend density matrix embedding theory to excited states
HK Tran, T Van Voorhis, AJW Thom
– J Chem Phys
(2019)
151,
034112
A Polymer Physics Framework for the Entropy of Arbitrary Pseudoknots
O Kimchi, T Cragnolini, MP Brenner, LJ Colwell
– Biophys J
(2019)
117,
520
Triazole‐Pyridine Dicarbonitrile Targets Phosphodiesterase 4 to Induce Anticancer Activity in Lung Carcinoma Cells
K Rangappa, HK Keerthy, S Mohan, B Basappa, S Rangappa, H Bharathkumar, F Svensson, A Bender, CD Mohan, R Bhatnagar
– Chemistry & Biodiversity
(2019)
cbdv.201900234
Parity-Time Symmetry in Hartree-Fock Theory.
HGA Burton, AJW Thom, P-F Loos
– Journal of chemical theory and computation
(2019)
15,
4374
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
T Dufils, G Jeanmairet, B Rotenberg, M Sprik, M Salanne
– arXiv:1907.00622
Coupling of surface chemistry and electric double layer at TiO$_2$ electrochemical interfaces
C Zhang, J Hutter, M Sprik
– Journal of Physical Chemistry Letters
(2019)
10,
3871
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortes-Ciriano, A Bender
– Journal of cheminformatics
(2019)
11,
41
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortés-Ciriano, A Bender
– Journal of Cheminformatics
(2019)
11,
41
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen.
MP Menden, D Wang, MJ Mason, B Szalai, KC Bulusu, Y Guan, T Yu, J Kang, M Jeon, R Wolfinger, T Nguyen, M Zaslavskiy, AstraZeneca-Sanger Drug Combination DREAM Consortium, IS Jang, Z Ghazoui, ME Ahsen, R Vogel, EC Neto, T Norman, EKY Tang, MJ Garnett, GYD Veroli, S Fawell, G Stolovitzky, J Guinney, JR Dry, J Saez-Rodriguez
– Nature Communications
(2019)
10,
2674
Field-Programmable Gate Arrays and Quantum Monte Carlo: Power Efficient Co-processing for Scalable High-Performance Computing
S Cardamone, JRR Kimmitt, HGA Burton, TJ Todman, S Li, W Luk, AJW Thom
– International Journal of Quantum Chemistry
(2019)
119,
e25853
Breakdown of the law of rectilinear diameter and related surprises in the liquid-vapor coexistence in systems of patchy particles
JR Espinosa, A Garaizar, C Vega, D Frenkel, R Collepardo-Guevara
– J Chem Phys
(2019)
150,
224510