Results 111 to 120 of about 1,132 (169)

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators. [PDF]

J Chem Theory Comput
Pedersen J, Sannes BS, Høyvik IM.
europepmc   +1 more source

Operator-Valued Twisted Araki-Woods Algebras. [PDF]

Commun Math Phys
Kumar RR, Wirth M.
europepmc   +1 more source

Geometric Direct Minimization for Low-Spin Restricted Open-Shell Hartree-Fock Theory. [PDF]

J Chem Theory Comput
Burton HGA.
europepmc   +1 more source

Accelerating SCF Orbital Optimization with S-GEK/RVO: Efficient Subspace Compression and Robust Convergence. [PDF]

J Chem Theory Comput
Fdez Galván I, Weßling D, Lindh R.
europepmc   +1 more source

How to Use Quantum Computers for Biomolecular Free Energies. [PDF]

J Chem Theory Comput
Günther J, Weymuth T, Bensberg M, Witteveen F, Teynor MS, Thomasen FE, Sora V, Bro-Jørgensen W, Husistein RT, Erakovic M, Miller M, Weisburn L, Cho M, Eckhoff M, Harrow AW, Krogh A, Van Voorhis T, Lindorff-Larsen K, Solomon G, Reiher M, Christandl M.   +20 more
europepmc   +1 more source

Relativistic Modeling of K- and L‑Shell Decay in Sulfur Ions across Oxidation States. [PDF]

ACS Phys Chem Au
Li Z, Wang Y, Yan R, Yuan K, Becker U.
europepmc   +1 more source

FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions. [PDF]

J Chem Theory Comput
Koridon E, Sen S, Visscher L, Polla S.
europepmc   +1 more source

Exact Ground State of Interacting Electrons in Magic Angle Graphene. [PDF]

Commun Math Phys
Becker S, Lin L, Stubbs KD.
europepmc   +1 more source

How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative study. [PDF]

J Cheminform
Li J, Gu R, Du S, Xu L.
europepmc   +1 more source

Certified quantum randomness within purity constraints. [PDF]

Sci Adv
Lin X, Wang R, Yin ZQ, Wang S.
europepmc   +1 more source