Results 91 to 100 of about 1,338,720 (179)

Multicomponent Double-Hybrid Density Functional Theory. [PDF]

J Chem Theory Comput
Hasecke L, Mata RA.
europepmc   +1 more source

Density Functional Theory and Information-Theoretic Diagnostics of Quantum Phase Transitions. [PDF]

Entropy (Basel)
Romera E, Nagy Á.
europepmc   +1 more source

Density Functional Theory Analysis of Luteolin Molecular Structure and Spectrum. [PDF]

ACS Omega
Zheng Y, Zhang Y, Wang Z, Zhang Y.
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Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps. [PDF]

J Chem Theory Comput
Mohn CE, Fjellvåg H, Vajeeston P, Valldor M, Bergum K.   +4 more
europepmc   +1 more source

Density Functional Theory Calculations of Spin Polarization for Diradicals in Single-Molecule Junctions. [PDF]

ACS Omega
Nguyen KA, Pachter R.
europepmc   +1 more source

Fisher Information Density Functional Theory. [PDF]

J Comput Chem
Nagy Á.
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Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters. [PDF]

Entropy (Basel)
Zhao X, Yan Z, Zeng L, Zheng Y, Rong C.
europepmc   +1 more source

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities. [PDF]

J Chem Theory Comput
Aklilu Y, Shepherd M, Covington CL, Varga K.   +3 more
europepmc   +1 more source

Towards the selectivity and energetics of anti-Bredt olefins - a density functional theory approach. [PDF]

RSC Adv
Chakraborty P, Alam J, Poulose B, Ramakrishnan S, Anjukandi P.   +4 more
europepmc   +1 more source

Properties of Bisdiazo Compounds and Their Derived Carbenes via Density Functional Theory. [PDF]

Chemphyschem
Liu X, Moloney MG.
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