Results 151 to 160 of about 31,317 (214)

Quantum-classical hybrid computation of electron transfer in a cryptochrome protein <i>via</i> VQE-PDFT and multiscale modeling. [PDF]

Chem Sci
Chen Y, Sheng Z, Li W, Zhang Y, Xu X, Huang JH, Li Y.   +6 more
europepmc   +1 more source

Toward a Balanced Description of Ground and Excited States with Transcorrelated F12 Methods. [PDF]

J Chem Theory Comput
Masteran C, Gaudel B, Valeev EF.
europepmc   +1 more source

Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation Theory. [PDF]

J Chem Theory Comput
Franz M, Neese F, Richert S.
europepmc   +1 more source

Wavefunction Optimization at the Complete Basis Set Limit with Multiwavelets and DMRG. [PDF]

J Phys Chem A
Nibbi M, Frediani L, Dinvay E, Mendl CB.
europepmc   +1 more source

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory. [PDF]

J Phys Chem A
Szenes K, Kayal R, Sivalingam K, Feldmann R, Neese F, Reiher M.   +5 more
europepmc   +1 more source

Physics-informed transformers for electronic quantum states. [PDF]

Nat Commun
Sobral JA, Perle M, Scheurer MS.
europepmc   +1 more source

A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments. [PDF]

J Chem Theory Comput
Alessandro R, Castagnola M, Koch H, Ronca E.   +3 more
europepmc   +1 more source

Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians. [PDF]

J Chem Theory Comput
Bonfirraro L, Weser O, Song M, Li Manni G.   +3 more
europepmc   +1 more source

Non-commutative L p spaces and Grassmann stochastic analysis. [PDF]

Probab Theory Relat Fields
De Vecchi F, Fresta L, Gordina M, Gubinelli M.   +3 more
europepmc   +1 more source

From Quantum Curves to Topological String Partition Functions II. [PDF]

Ann Henri Poincare
Coman I, Longhi P, Teschner J.
europepmc   +1 more source