Results 1 to 10 of about 649,766 (178)

An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems. [PDF]

J Comput Chem
A post‐SCF energy‐corrected local‐hybrid scheme, EC(LH)@(m)GGA, is introduced, in which hyper‐meta‐GGA ingredients obtained from inexpensive meta‐GGA or GGA orbitals are used as input for a single local‐hybrid energy evaluation. Using LH25nP as a prototype, this strategy retains the characteristic accuracy and strong‐correlation improvement of the ...
Wodyński A, Kaupp M.
europepmc   +2 more sources

Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost. [PDF]

J Chem Theory Comput
Berta D, Csóka J, Samu G, Nagy PR.
europepmc   +1 more source

Delocalization error poisons the density-functional many-body expansion. [PDF]

Chem Sci
Broderick DR, Herbert JM.
europepmc   +1 more source

Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe-Salpeter Equation. [PDF]

J Chem Theory Comput
Marek Š, Wilhelm J.
europepmc   +1 more source

Theoretical Insights into Ferromagnetism in Sm-Doped CeO₂ from Hybrid Functional: Synergistic Interplay between Sm and Oxygen Vacancy. [PDF]

ACS Omega
Han X, Benkraouda M, Maqsood S, Jithin D, Sadki EH, Amrane N.   +5 more
europepmc   +1 more source

A Thermodynamic Framework for Predicting Oxygen Vacancy Formation Energies on Electrocatalyst Surfaces. [PDF]

ACS Omega
Zhang Y, Wang Z.
europepmc   +1 more source

Exploring vibrational properties, Rashba spin splitting, and phonon-limited carrier mobility in Janus WBPX₂ (X = S, Se, Te) monolayers. [PDF]

RSC Adv
Vu TV, Hoa LT, Phuc HV, Kartamyshev AI, Hieu NN, Vi VTT.   +5 more
europepmc   +1 more source

First principles simulations of transition metals for diodes: challenges and approaches to overcome inaccuracies in calculations. [PDF]

Nanoscale Adv
Petroselli M, Mohebbi E, Pavoni E, Stipa P, Mencarelli D, Laudadio E, Pierantoni L.   +6 more
europepmc   +1 more source

Symmetry Breaking in a Triferrous Extended Metal Atom Chain. [PDF]

Inorg Chem
Bates JE, McKeon JN, Guillet GL.
europepmc   +1 more source

GFN1-xTB-Assisted Machine Learning for Electronic Structure Screening of Metal-Organic Frameworks. [PDF]

J Chem Theory Comput
Jose A, Walsh A.
europepmc   +1 more source