Results 91 to 100 of about 195 (135)

TAO-DFT-Based Ab Initio Molecular Dynamics. [PDF]

Front Chem, 2020
Li S, Chai JD.
europepmc   +1 more source

Rationalising Exciton Interactions in Aggregates Based on the Transition Density. [PDF]

Chemistry
Krieger J, Plasser F.
europepmc   +1 more source

Excitonic topology and quantum geometry in organic semiconductors. [PDF]

Nat Commun
Jankowski WJ, Thompson JJP, Monserrat B, Slager RJ.   +3 more
europepmc   +1 more source

Electronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory. [PDF]

Sci Rep, 2019
Chung JH, Chai JD.
europepmc   +1 more source

A Theoretical Study of Clorsulon-Imprinted Polypyrrole: Modeling Complementary Cavity Formation and Rebinding of Clorsulon. [PDF]

ACS Meas Sci Au
Mohsenzadeh E, Ratautaite V, Ramanaviciute A, Ramanavicius A.   +3 more
europepmc   +1 more source

Penta- and hexa-coordinated beryllium and phosphorus in high-pressure modifications of CaBe₂P₂O₈. [PDF]

Nat Commun, 2019
Pakhomova A, Aprilis G, Bykov M, Gorelova L, Krivovichev SS, Belov MP, Abrikosov IA, Dubrovinsky L.   +7 more
europepmc   +1 more source

Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water. [PDF]

Proc Natl Acad Sci U S A
Förster M, Ukoji N, Sahle CJ, Niskanen J, Sakrowski R, Surmeier G, Weis C, Irifune T, Imoto S, Yavas H, Huotari S, Marx D, Sternemann C, Tse JS.   +13 more
europepmc   +1 more source

Modeling 2D van der Waals Materials with Homonuclear Bonds of Main Group Cations. [PDF]

ACS Org Inorg Au
Yan P, Casale AA, Bennett JW.
europepmc   +1 more source

Self-Assembly Interactions in Magnetite-Coated Cellulose Nanocrystals: Implications for Magnetic Hyperthermia Applications. [PDF]

ACS Appl Nano Mater
Hasan MJ, McNeill EL, Chand K, Roy JK, Deb M, Schlaak K, Herzog S, Sun Y, Watzman S, Ureña-Benavides EE, Vasquez-Guardado ES.   +10 more
europepmc   +1 more source

Nitrate-to-Ammonia Electroconversion at Neutral pH on Polycrystalline Vanadium Sulfide Derived from Vanadium Disulfide. [PDF]

ACS Appl Energy Mater
Wilder LM, Aubry TJ, Gerke CS, Carvalho OQ, Thurston JR, Toney MF, Smeaton MA, van de Lagemaat J, Miller EM.   +8 more
europepmc   +1 more source