2021

1. The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects
   Monacelli, L; Bianco, R; Cherubini, M; Calandra, M; Errea, I; Mauri, F
   JOURNAL OF PHYSICS-C, 33,36,363001
   DOI: 10.1088/1361-648X/ac066b
   SEP 8 2021
2. Collective electronic excitations in charge density wave systems: The case of CuTe
   Cudazzo, P; Wirtz, L
   PHYSICAL REVIEW B, 104, 12, 125101
   DOI: 10.1103/PhysRevB.104.125101
   SEP 1 2021
3. Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking
   Nery, JP; Calandra, M; Mauri, F 2D MATERIALS, 8, 3, 035006
   DOI: 10.1088/2053-1583/abec23
   JUL 2021
4. Misfit Layer Compounds: A Platform for Heavily Doped 2D Transition Metal Dichalcogenides
   Leriche, RT; Palacio-Morales, A; Campetella, M; Tresca, C; Sasaki, S; Brun, C; Debontridder, F; David, P; Arfaoui, I; Sofranko, O; Samuely, T; Kremer, G; Monney, C; Jaouen, T; Cario, L; Calandra, M; Cren, T
   ADVANCED FUNCTIONAL MATERIALS, 31, 6, 2007706
   DOI: 10.1002/adfm.202007706
   FEB 2021
5. Electronic structure of TiSe2 from a quasi-self-consistent G(0)W(0) approach
   Hellgren, M; Baguet, L; Calandra, M; Mauri, F; Wirtz, L
   PHYSICAL REVIEW B, 103, 7, 075101
   DOI: 10.1103/PhysRevB.103.075101
   FEB 1 2021
6. Time-Dependent Screening Explains the Ultrafast Excitonic Signal Rise in 2D Semiconductors
   Smejkal, V; Libisch, F; Molina-Sanchez, A; Trovatello, C; Wirtz, L ; Marini, A
   ACS NANO, 15, 1, 1179-1185
   DOI: 10.1021/acsnano.0c08173
   JAN 26 2021
7. van der Waals driven anharmonic melting of the 3D charge density wave in VSe2
   Diego, J; Said, AH; Mahatha, SK; Bianco, R; Monacelli, L; Calandra, M; Mauri, F; Rossnagel, K; Errea, I; Blanco-Canosa, S
   NATURE COMMUNICATIONS, 12, 1, 598
   DOI: 10.1038/s41467-020-20829-2
   JAN 26 2021
8. Simulating Quantum Vibronic Dynamics at Finite Temperatures With Many Body Wave Functions at 0 K
   Dunnett, AJ; Chin, AW
   FRONTIERS IN CHEMISTRY, 8, 600731
   DOI: 10.3389/fchem.2020.600731
   JAN 7 2021
9. Matrix Product State Simulations of Non-Equilibrium Steady States and Transient Heat Flows in the Two-Bath Spin-Boson Model at Finite Temperatures
   Author(s): Dunnett, AJ; Chin, AW
   ENTROPY, 23, 1, 77
   DOI: 10.3390/e23010077
   JAN 2021

2020

1. Theory of the thickness dependence of the charge density wave transition in 1 T-TiTe2
   Zhou, JS; Bianco, R; Monacelli, L; Errea, I; Mauri, F; Calandra, M
   2D MATERIALS, 7, 4, 045032
   DOI: 10.1088/2053-1583/abae7a
   OCT 2020
2. Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2
   Bianco, R; Monacelli, L; Calandra, M; Mauri, F; Errea, I
   PHYSICAL REVIEW LETTERS, 125, 10, 106101
   DOI: 10.1103/PhysRevLett.125.106101
   SEP 1 2020
3. Impact of exciton delocalization on exciton-vibration interactions in organic semiconductors
   Alvertis, AM; Pandya, R; Muscarella, LA; Sawhney, N; Nguyen, M; Ehrler, B; Rao, A; Friend, RH; Chin, AW; Monserrat, B
   PHYSICAL REVIEW B, 102, 8, 081122
   DOI: 10.1103/PhysRevB.102.081122
   AUG 31 2020
4. First principles modeling of exciton-polaritons in polydiacetylene chains
   Alvertis, AM; Pandya, R; Quarti, C; Legrand, L; Barisien, T; Monserrat, B; Musser, AJ; Rao, A; Chin, AW; Beljonne, D
   JOURNAL OF CHEMICAL PHYSICS, 153, 8, 084103
   DOI: 10.1063/5.0019009
   AUG 28 2020
5. Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2
   Author(s): Zhou, JQS; Monacelli, L; Bianco, R; Errea, I; Mauri, F; Calandra, M
   NANO LETTERS, 20, 7, 4809-4815
   DOI: 10.1021/acs.nanolett.0c00597
   JUL 8 2020