Pohlman AJ, Kaliakin DS, Varganov SA, Casey SM. Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme. Tada K, Yamanaka S, Kawakami T, Kitagawa Y, Okumura M, Yamaguchi K, Tanaka S. Direct detection of coupled proton and electron transfers in human manganese superoxide dismutase. Īzadmanesh J, Lutz WE, Coates L, Weiss KL, Borgstahl GEO.

Density functional theory study of transition metal single-atoms anchored on graphyne as efficient electrocatalysts for the nitrogen reduction reaction. Song W, Xie K, Wang J, Guo Y, He C, Fu L. Mechanism of urea decomposition catalyzed by Sporosarcina pasteurii urease based on quantum chemical calculations. Zhu J, Shen D, Xie J, Tang C, Jin B, Wu S. Key Piece in the Wolfe Cycle of Methanogenesis: The S–S Bond Dissociation Conducted by Noncubane Cluster-Dependent Heterodisulfide Reductase. DFT insight into asymmetric alkyl-alkyl bond formation via nickel-catalysed enantioconvergent reductive coupling of racemic electrophiles with olefins. Zhang CS, Zhang BB, Zhong L, Chen XY, Wang ZX. Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface. įujimaru K, Tada K, Ozaki H, Okumura M, Tanaka S. Mechanism of MnSOD removing peroxy radical for inhibiting coal spontaneous combustion. Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems. Noodleman L, Lovell T, Han WG, Li J, Himo F.

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