Results 41 to 50 of about 32,198 (104)

Long-Range Interaction between Molecules with Electronic Degeneracy: Beyond the Born-Oppenheimer Approximation. [PDF]

JACS Au
Yu Y, Hu X, Guo H, Xie D.
europepmc   +1 more source

Beyond Euclid: an illustrated guide to modern machine learning with geometric, topological, and algebraic structures. [PDF]

Mach Learn Sci Technol
Papillon M, Sanborn S, Mathe J, Cornelis L, Bertics A, Buracas D, J Lillemark H, Shewmake C, Dinc F, Pennec X, Miolane N.   +10 more
europepmc   +1 more source

Convergence and Properties of Intrinsic Bond Orbitals in Solids. [PDF]

J Chem Theory Comput
Wöckinger B, Rumpf A, Schäfer T.
europepmc   +1 more source

Commutative avatars of representations of semisimple Lie groups. [PDF]

Proc Natl Acad Sci U S A
Hausel T.
europepmc   +1 more source

Predicting NMR Relaxation Using a First-Principles Brownian Dynamics Approach. [PDF]

J Chem Theory Comput
Zerbetto M, Rampino S, Polimeno A.
europepmc   +1 more source

Highest-Weight Vectors and Three-Point Functions in GKO Coset Decomposition. [PDF]

Commun Math Phys
Bershtein M, Feigin B, Trufanov A.
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

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

RandMScan: accelerating parallel scan via matrix computation and random-jump strategy. [PDF]

Sci Rep
Peng S, Lin X, Zhang Y, Xiao Y, Hu Y.
europepmc   +1 more source

On the implementation of maximum entropy sampling with unequal probabilities and without replacement. [PDF]

MethodsX
Aubry P.
europepmc   +1 more source