Publications 2025

Yilin Chen, Haoxiang Chen, Nikolay Bogdanov, Kuang Yu, Ali Alavi, Enge Wang, Ji Chen
Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride
Phys. Rev. Research 7, L012079 (2025)

 

Arta A. Safari, Nikolay A. Bogdanov
Effective Hamiltonians from Spin-Adapted Configuration Interaction
ACS Publications J. Chem. Theory Comput. 2025, 21, 539-548

 

S. Lambie, D. Kats, D. Usvyat, A. Alavi
On the applicability of CCSD (T) for dispersion interactions in large conjugated systems
J. Chem. Phys.  10.1063/5.0246763 (2025)

 

Maria-Andreea Filip, Pablo López Ríos; J. Philip Haupt; Evelin Martine Corvid Christlmaier; Daniel Kats; Ali Alavi
Transcorrelated methods applied to second row elements
J. Chem. Phys. 10.1063/5.0246422 (2025)

 

Arta A. Safari; Robert J. Anderson; Ali Alavi; Giovanni Li Manni
FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions
J. Chem. Phys.  10.1021/acs.jctc.4c01462 (2025)