1. A quantitative uncertainty metric controls error in neural network-driven chemical discovery. Issue 34 (17th July 2019) Authors: Janet, Jon Paul; Duan, Chenru; Yang, Tzuhsiung; Nandy, Aditya; Kulik, Heather J. Journal: Chemical science Issue: Volume 10:Issue 34(2019) Page Start: 7913 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Anion‐Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces. (23rd April 2016) Authors: Su, Xiao; Kulik, Heather J.; Jamison, Timothy F.; Hatton, T. Alan Journal: Advanced functional materials Issue: Volume 26:Number 20(2016) Page Start: 3394 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Coding solvation: challenges and opportunities. Issue 1 (25th November 2018) Authors: Frediani, Luca; Andreussi, Oliviero; Kulik, Heather J. Other Names: Andreussi Oliviero guestEditor.; Frediani Luca guestEditor.; Kulik Heather J. guestEditor. Journal: International journal of quantum chemistry Issue: Volume 119:Issue 1(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Cover Feature: Quantifying the Long‐Range Coupling of Electronic Properties in Proteins with ab initio Molecular Dynamics (Chemistry ‐ Methods 8/2021). Issue 8 (5th August 2021) Authors: Yang, Zhongyue; Hajlasz, Natalia; Steeves, Adam H.; Kulik, Heather J. Journal: Chemistry methods Issue: Volume 1:Issue 8(2021) Page Start: 351 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example. Issue 5 (13th April 2017) Authors: Janet, Jon Paul; Zhao, Qing; Ioannidis, Efthymios I.; Kulik, Heather J. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 327 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost. Issue 17 (13th April 2022) Authors: Duan, Chenru; Chu, Daniel B. K.; Nandy, Aditya; Kulik, Heather J. Journal: Chemical science Issue: Volume 13:Issue 17(2022) Page Start: 4962 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Developing an approach for first‐principles catalyst design: application to carbon‐capture catalysis. Issue 2 (15th February 2014) Authors: Kulik, Heather J.; Wong, Sergio E.; Baker, Sarah E.; Valdez, Carlos A.; Satcher, Joe H.; Aines, Roger D.; Lightstone, Felice C. Journal: Acta crystallographica Issue: Volume 70:Issue 2(2014:Feb.) Page Start: 123 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Effects of MOF linker rotation and functionalization on methane uptake and diffusion. Issue 4 (12th January 2023) Authors: Yue, Shuwen; Oh, Changhwan; Nandy, Aditya; Terrones, Gianmarco G.; Kulik, Heather J. Journal: Molecular Systems Design and Engineering Issue: Volume 8:Issue 4(2023) Page Start: 527 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor‐like polarizable continuum models. Issue 1 (11th October 2018) Authors: Liu, Fang; Sanchez, David M.; Kulik, Heather J.; Martínez, Todd J. Other Names: Andreussi Oliviero guestEditor.; Frediani Luca guestEditor.; Kulik Heather J. guestEditor. Journal: International journal of quantum chemistry Issue: Volume 119:Issue 1(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. (February 2022) Authors: Vennelakanti, Vyshnavi; Nazemi, Azadeh; Mehmood, Rimsha; Steeves, Adam H.; Kulik, Heather J. Journal: Current opinion in structural biology Issue: Volume 72(2022) Page Start: 9 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗