Results 141 to 150 of about 31,317 (214)

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

J Chem Theory Comput
Burton HGA.
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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.
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Operator-Valued Twisted Araki-Woods Algebras. [PDF]

Commun Math Phys
Kumar RR, Wirth M.
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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.
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5- and 6-Membered Rings: A Natural Orbital Functional Study. [PDF]

J Chem Theory Comput
Mitxelena I, Lew-Yee JFH, Piris M.
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Exact Ground State of Interacting Electrons in Magic Angle Graphene. [PDF]

Commun Math Phys
Becker S, Lin L, Stubbs KD.
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FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions. [PDF]

J Chem Theory Comput
Koridon E, Sen S, Visscher L, Polla S.
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A Note on the Relativistic Transformation Properties of Quantum Stochastic Calculus. [PDF]

Entropy (Basel)
Gough JE.
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Perspective on Many-Body Methods for Molecular Polaritonic Systems. [PDF]

J Chem Theory Comput
Bauman N, Cunha LA, DePrince AE, Flick J, Foley JJ, Govind N, Groenhof G, Hoffmann N, Kowalski K, Li X, Liebenthal M, Maitra NT, Manderna R, Matoušek M, Mazin IM, Mejia-Rodriguez D, Panyala A, Peng B, Peyton B, Veis L, Vu N, Weidman JD, Wilson AK, Zarotiadis RA, Zhang Y.   +24 more
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