Pavel Neogrády - Publications, H-index & Citations

Pavel Neogrády

comenius university

25H指数

79论文数

5.2K被引数

收录论文 10

发表时间

Artificial Intelligence-Driven Multidimensional Phenotyping of Gut Metabolic States for Personalized Prebiotic, Probiotic, and Postbiotic Strategies 人工智能驱动的肠道代谢状态多维度表型分析，用于个性化前生物、益生菌和后生物策略

MOLECULAR NUTRITION & FOOD RESEARCH

IF4.2

2026-09-17

PREAI

Andrej Tóth; Samuel Furka; Jerguš Vengríni; Pavel Neogrády; Andrej Bandura; Saul Dueñas Casas; Robert Petrovič; Miroslav Tomka; Ján Slopovský; Daniel Furka

Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→ X1Σ+ absorption/emission spectroscopy

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2017-03-13

PREAI

Skoviera, Jan; Neogrady, Pavel; Louis, Florent; Pitonak, Michal; Cernusak, Ivan

CCSD(T) calculations of confined systems: In-crystal polarizabilities of F-, Cl-, O2 -, and S2 -

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2014-12-02

PREAI

Holka, F.; Urban, M.; Neogrady, P.; Paldus, J.

Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2013-11-19

PREAI

Melichercik, Miroslav; Pitonak, Michal; Kelloe, Vladimir; Hobza, Pavel; Neogrady, Pavel

Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2012-05-01

PREAI

Bostrom, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo; Lindh, Roland

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2009-06-22

PREAI

Pitonak, M.; Janowski, T.; Neogrady, P.; Pulay, P.; Hobza, P.

Software News and Update MOLCAS 7: The Next Generation

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2009-06-04

1.5K

PREAI

Aquilante, Francesco; De Vico, Luca; Ferre, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Ake; Neogrady, Pavel; Pedersen, Thomas Bondo; Pitonak, Michal; Reiher, Markus; Roos, Bjorn O.; Serrano-Andres, Luis; Urban, Miroslav; Veryazov, Valera; Lindh, Roland

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2008-10-15

254

PREAI

Pitonak, M.; Neogrady, P.; Rezac, J.; Jurecka, P.; Urban, M.; Hobza, P.

MOLCAS:: a program package for computational chemistry

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2003-10-01

1.7K