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Andrej Antalík

Laboratory of Computational Chemistry and Biochemistry

11H指数
33论文数
422被引数
收录论文 13
发表时间
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Modeling chemical reactivity in complex systems: Insights from hybrid QM/MM MD simulations复杂体系中化学活性的建模：来自混合QM/MM MD模拟的见解
errJournal of Catalysis
IF6.5
err2025-11-05
err0
PREAI
errAndrea Levy; Vladislav Slama; Salomé Guilbert; Andrej Antalík; Sophia K. Johnson; Guido Frisari; Ursula Rothlisberger
err分享
err收藏
OpenMM–MiMiC Interface for Efficient and Flexible Multiscale SimulationsOpenMM–MiMiC 接口用于高效灵活的多尺度模拟
errJournal of Chemical Information and Modeling
IF5.3
err2025-06-23
err0
errOAAI
errAndrea Levy; Andrej Antalík; Jógvan Magnus Haugaard Olsen; Ursula Rothlisberger
err分享
err收藏
Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More将拼图碎片拼合或重塑MiMiC以进行多尺度模拟，使用CP2K和更多工具
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-05-06
err0
PREAI
errAntalik, Andrej; Levy, Andrea; Johnson, Sophia K.; Olsen, Jogvan MagnusHaugaard; Rothlisberger, Ursula
err分享
err收藏
MiMiC: A high-performance framework for multiscale molecular dynamics simulations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-07-11
err1
errOAAI
errAntalik, Andrej; Levy, Andrea; Kvedaraviciute, Sonata; Johnson, Sophia K.; Carrasco-Busturia, David; Raghavan, Bharath; Mouvet, Francois; Acocella, Angela; Das, Sambit; Gavini, Vikram; Mandelli, Davide; Ippoliti, Emiliano; Meloni, Simone; Carloni, Paolo; Rothlisberger, Ursula; Olsen, Jogvan Magnus Haugaard
err分享
err收藏
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-09-27
err19
PREAI
errGolub, Pavlo; Antalik, Andrej; Veis, Libor; Brabec, Jiri
err分享
err收藏
On-Surface Hydrogenation of Buckybowls: From Curved Aromatic Molecules to Planar Non-Kekule Aromatic Hydrocarbons
errACS NANO
IF16
err2020-07-20
err14
errOAAI
errWackerlin, Christian; Gallardo, Aurelio; Mairena, Anais; Baljozovic, Milos; Cahlik, Ales; Antalik, Andrej; Brabec, Jiri; Veis, Libor; Nachtigallova, Dana; Jelinek, Pavel; Ernst, Karl-Heinz
err分享
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Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-04-10
err15
errOAAI
errLang, Jakub; Antalik, Andrej; Veis, Libor; Brandejs, Jan; Brabec, Jiri; Legeza, Ors; Pittner, Jiri
err分享
err收藏
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment (vol 12, pg 24, 2018)
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2020-01-21
err0
errOAAI
errNachtigallova, D.; Antalik, A.; Lo, R.; Sedlak, R.; Manna, D.; Tucek, J.; Ugolotti, J.; Veis, L.; Legeza, O.; Pittner, J.; Zboril, R.; Hobza, P.
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Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-08-30
err16
errOAAI
errAntalik, Andrej; Veis, Libor; Brabec, Jiri; Demel, Ondrej; Legeza, OErs; Pittner, Jiri
err分享
err收藏
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-02-25
err41
errOAAI
errFaulstich, Fabian M.; Mate, Mihaly; Laestadius, Andre; Csirik, Mihaly Andras; Veis, Libor; Antalik, Andrej; Brabec, Jiri; Schneider, Reinhold; Pittner, Jiri; Kvaal, Simen; Legeza, Ors
err分享
err收藏
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2018-08-29
err17
PREAI
errNachtigallova, Dana; Antalik, Andrej; Lo, Rabindranath; Sedlak, Robert; Manna, Debashree; Tucek, Jiri; Ugolotti, Juri; Veis, Libor; Legeza, Ors; Pittner, Jiri; Zboril, Radek; Hobza, Pavel
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err收藏
The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-03-23
err33
errOAAI
errVeis, Libor; Antalik, Andrej; Legeza, Ors; Alavi, Ali; Pittner, Jiri
err分享
err收藏
Drop coating deposition Raman spectroscopy of liposomes: role of cholesterol
errCHEMISTRY AND PHYSICS OF LIPIDS
IF2.8
err2013-07-01
err33
PREAI
errKocisova, Eva; Antalik, Andrej; Prochazka, Marek
err分享
err收藏

研究方向

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