Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 8155 | 2017 |
Perfluorinated self-assembled monolayers enhance the stability and efficiency of inverted perovskite solar cells CM Wolff, L Canil, C Rehermann, N Ngoc Linh, F Zu, M Ralaiarisoa, ... ACS nano 14 (2), 1445-1456, 2020 | 143 | 2020 |
Koopmans-compliant functionals and their performance against reference molecular data G Borghi, A Ferretti, NL Nguyen, I Dabo, N Marzari Physical Review B 90 (7), 075135, 2014 | 128 | 2014 |
Koopmans-compliant spectral functionals for extended systems NL Nguyen, N Colonna, A Ferretti, N Marzari Physical Review X 8 (2), 021051, 2018 | 91 | 2018 |
Ab initio self-consistent total-energy calculations within the EXX/RPA formalism NL Nguyen, N Colonna, S De Gironcoli Physical Review B 90 (4), 045138, 2014 | 55 | 2014 |
First-principles photoemission spectroscopy and orbital tomography in molecules from Koopmans-compliant functionals NL Nguyen, G Borghi, A Ferretti, I Dabo, N Marzari Physical review letters 114 (16), 166405, 2015 | 50 | 2015 |
Finite-field approach to solving the Bethe-Salpeter equation NL Nguyen, H Ma, M Govoni, F Gygi, G Galli Physical review letters 122 (23), 237402, 2019 | 46 | 2019 |
Koopmans-compliant functionals and potentials and their application to the GW100 test set N Colonna, NL Nguyen, A Ferretti, N Marzari Journal of chemical theory and computation 15 (3), 1905-1914, 2019 | 45 | 2019 |
Adaptive concurrent topology optimization of coated structures with nonperiodic infill for additive manufacturing VN Hoang, P Tran, NL Nguyen, K Hackl, H Nguyen-Xuan Computer-Aided Design 129, 102918, 2020 | 41 | 2020 |
Variational minimization of orbital-density-dependent functionals G Borghi, CH Park, NL Nguyen, A Ferretti, N Marzari Physical Review B 91 (15), 155112, 2015 | 39 | 2015 |
Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals I Dabo, A Ferretti, G Borghi, NL Nguyen, N Poilvert, CH Park, ... | 34 | 2013 |
Adaptive concurrent topology optimization of cellular composites for additive manufacturing VN Hoang, NL Nguyen, P Tran, M Qian, H Nguyen-Xuan Jom 72, 2378-2390, 2020 | 33 | 2020 |
Structure and dynamics of liquid and amorphous Al2O3. 2SiO2 VV Hoang, NN Linh, NH Hung The European Physical Journal-Applied Physics 37 (1), 111-118, 2007 | 31 | 2007 |
Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors NL Nguyen, S de Gironcoli, S Piccinin The Journal of chemical physics 138 (18), 2013 | 30 | 2013 |
J. Phys.: Condens. Matter P Giannozzi, O Andreussi, T Brumme, O Bunau, NM Buongiorno, ... J. Phys.: Condens. Matter 29 (465901), 2017 | 29 | 2017 |
First-principles study of the mechanism of ethylene epoxidation over Ag–Cu particles S Piccinin, NL Nguyen, C Stampfl, M Scheffler Journal of Materials Chemistry 20 (46), 10521-10527, 2010 | 24 | 2010 |
Screening in orbital-density-dependent functionals N Colonna, NL Nguyen, A Ferretti, N Marzari Journal of chemical theory and computation 14 (5), 2549-2557, 2018 | 21 | 2018 |
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals EB Linscott, N Colonna, R De Gennaro, NL Nguyen, G Borghi, A Ferretti, ... Journal of Chemical Theory and Computation 19 (20), 7097-7111, 2023 | 19 | 2023 |
First-principles photoemission spectroscopy of DNA and RNA nucleobases from Koopmans-compliant functionals NL Nguyen, G Borghi, A Ferretti, N Marzari Journal of chemical theory and computation 12 (8), 3948-3958, 2016 | 17 | 2016 |
Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride A Abate, R Dehmel, A Sepe, NL Nguyen, B Roose, N Marzari, JK Hong, ... Journal of Materials Chemistry A 7 (42), 24445-24453, 2019 | 15 | 2019 |