Denis Usvyat - Publications, H-index & Citations

A Case Study of an Energy Barrier in Li-Ion Battery Cathode Material Using DFT and Post-HF Approaches 使用DFT和post-hf方法对锂离子电池阴极材料中的能量屏障进行案例研究

IF3.1

2025-03-21

OAAI

Lambie, S.; Kats, D.; Usvyat, D.; Alavi, A.

Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111)

IF5.5

2024-11-07

PREAI

Bonometti, Laura; Usvyat, Denis; Maschio, Lorenzo

Two Allogons of an O2-activating Bis(disiloxido)ferrate(II) Accessible Selectively just by Variation of the Crystallization Temperature

IF5.5

2024-02-08

OAAI

Sheldon, Christopher; Paier, Joachim; Usvyat, Denis; Sauer, Joachim

Plasma Functionalization of Silica Bilayer Polymorphs

IF3.7

2024-01-10

OAAI

Beckmann, Fabian; Woite, Philipp; Yelin, Stefan; Kass, Dustin; Usvyat, Denis; Roemelt, Michael; Limberg, Christian

ACS APPLIED MATERIALS & INTERFACES

IF8.2

2022-10-18

OAAI

Prieto, Mauricio J.; Mullan, Thomas; Wan, Weiming; Tanase, Liviu C.; Caldas, Lucas de Souza; Shaikhutdinov, Shamil; Sauer, Joachim; Usvyat, Denis; Schmidt, Thomas; Cuenya, Beatriz Roldan

Full configuration interaction quantum Monte Carlo treatment of fragments embedded in a periodic mean field

Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3 (0001) as a test case

IF3.1

2022-04-18

PREAI

Christlmaier, Evelin Martine; Kats, Daniel; Alavi, Ali; Usvyat, Denis

Insights into Reaction Kinetics in Confined Space: Real Time Observation of Water Formation under a Silica Cover

IF3.1

2022-02-18

PREAI

Mullan, Thomas; Maschio, Lorenzo; Saalfrank, Peter; Usvyat, Denis

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2021-06-07

OAAI

Prieto, Mauricio J.; Mullan, Thomas; Schlutow, Mark; Gottlob, Daniel M.; Tanase, Liviu C.; Menzel, Dietrich; Sauer, Joachim; Usvyat, Denis; Schmidt, Thomas; Freund, Hans-Joachim

Binding of a TlCl Entity by a Tetragold Tetramercaptothiacalixarene Metalloligand via Metallophilic Interactions

Growth and Atomic-Scale Characterization of Ultrathin Silica and Germania Films: The Crucial Role of the Metal Support

IF3.7

2021-05-07

OAAI

Frank, N.; Pryjomska-Ray, I.; Grubert, L.; Hecht, S.; Usvyat, D.; Limberg, C.

The color center singlet state of oxygen vacancies in TiO2

IF3.7

2020-12-09

OAAI

Lewandowski, Adrian Leandro; Tosoni, Sergio; Gura, Leonard; Yang, Zechao; Fuhrich, Alexander; Prieto, Mauricio J.; Schmidt, Thomas; Usvyat, Denis; Schneider, Wolf-Dieter; Heyde, Markus; Pacchioni, Gianfranco; Freund, Hans-Joachim

Fragment-Based Restricted Active Space Configuration Interaction with Second-Order Corrections Embedded in Periodic Hartree-Fock Wave Function

IF3.1

2020-11-24

OAAI

Chen, Ji; Bogdanov, Nikolay A.; Usvyat, Denis; Fang, Wei; Michaelides, Angelos; Alavi, Ali

Evolutionary Algorithm-Based Crystal Structure Prediction for Copper(I) Fluoride 基于进化算法的氟化铜晶体结构预测

IF5.5

2020-10-19

PREAI

Lin, Hung-Hsuan; Maschio, Lorenzo; Kats, Daniel; Usvyat, Denis; Heine, Thomas

Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study

IF3.7

2019-08-05

OAAI

Kuklin, Mikhail S.; Maschio, Lorenzo; Usvyat, Denis; Kraus, Florian; Karttunen, Antti J.

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2019-02-25

PREAI

Heiden, Sophia; Usvyat, Denis; Saalfrank, Peter

Chemically Accurate Adsorption Energies: CO and H2O on the MgO(001) Surface 化学精确的吸附能: MgO(001) 表面上的CO和H2O