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Modeling of heterogeneous catalysts based on silica and zeolites by the hybrid quantum chemical embedded cluster method

Russian chemical bulletin, 2017-05, Vol.66 (5), p.759-768

2017

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Effect of Co substitution for Mn on spin polarization and magnetic properties of ferrimagnetic Mn2VAl

Journal of alloys and compounds, 2016-03, Vol.662, p.510-515

2016

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Risk Factors of Childhood Asthma Among Patients Attending a Tertiary Care Centre in North-East India

Journal of asthma and allergy, 2022-01, Vol.15, p.1293-1303

2022

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A Study Modeling Bridged Nucleic Acid-Based ASOs and Their Impact on the Structure and Stability of ASO/RNA Duplexes

Langmuir, 2024-10, Vol.40 (41), p.21407-21426

2024

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Structural insight into antisense gapmer-RNA oligomer duplexes through molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2019-07, Vol.37 (11), p.2823-2836

2019

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Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded-Cluster Method

The journal of physical chemistry. B, 2005-12, Vol.109 (51), p.24304-24310

2005

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CONSTRAINTS ON A SECOND PLANET IN THE WASP-3 SYSTEM

The Astronomical journal, 2013-10, Vol.146 (6), p.147

2013

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Design of LNA Analogues Using a Combined Density Functional Theory and Molecular Dynamics Approach for RNA Therapeutics

ACS omega, 2023-06, Vol.8 (25), p.22382-22405

2023

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Adsorption Sites and Diffusion Mechanism of Alkylbenzenes in Large Pore Zeolite Catalysts as Predicted by Molecular Modeling Techniques

Journal of catalysis, 1998-02, Vol.174 (1), p.88-97

1998

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Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies

Journal of molecular catalysis. A, Chemical, 2002-03, Vol.181 (1), p.275-282

2002

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Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites

Chemical physics letters, 2004-05, Vol.389 (1), p.186-190

2004

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Tagging SNPs in the kallikrein genes 3 and 2 on 19q13 and their associations with prostate cancer in men of European origin

Human genetics, 2007-11, Vol.122 (3-4), p.251-259

2007

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Adsorption of Small Molecules in Zeolites: A Local Hard−Soft Acid−Base Approach

The journal of physical chemistry. B, 2003-08, Vol.107 (33), p.8574-8577

2003

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Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach

Chemical physics letters, 2000-12, Vol.332 (5), p.576-582

2000

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Application of Hard−Soft Acid−Base Principle To Study Brönsted Acid Sites in Zeolite Clusters: A Quantum Chemical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-07, Vol.103 (30), p.5978-5982

1999

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Developing the molecular modelling of diffusion in zeolites as a high throughput catalyst screening technique

Combinatorial chemistry & high throughput screening, 2003-02, Vol.6 (1), p.1-9

2003

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Estimation of parameters using evolutionary algorithm in Hodgkin-Huxley model

2016 2nd International Conference on Advances in Electrical, Electronics, Information, Communication and Bio-Informatics (AEEICB), 2016, p.219-223

2016

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Molecular graphics and structural fitting of aromatics in large-pore zeolites

Journal of molecular graphics & modelling, 1998-06, Vol.16 (3), p.157-161

1998

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Reactivity of α,β-unsaturated carbonyl compounds towards nucleophilic addition reaction: a local hard–soft acid–base approach

PhysChemComm, 2003-03, Vol.6 (6), p.24-27

2003

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TGFBR16A is not associated with prostate cancer in men of European ancestry

Prostate cancer and prostatic diseases, 2005-03, Vol.8 (1), p.50-53

2005

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Computer-aided search for shape-selective zeolite catalysts for the synthesis of p-isobutylethylbenzene

Chemical communications (Cambridge, England), 1996 (21), p.2397

1996

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Patterns of Instability of Expanded CAG Repeats at the ERDA1 Locus in General Populations

American journal of human genetics, 1999-07, Vol.65 (1), p.192-198

1999

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Distribution and evolution of CTG repeats at the myotonin protein kinase gene in human populations

Genome research, 1996-02, Vol.6 (2), p.142-154

1996

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Genetic variation at twentythree microsatellite loci in sixteen human populations

Journal of genetics, 1999-08, Vol.78 (2), p.99-121

1999

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Adsorption and diffusion characteristics of p-isobutylethylbenzene in large pore zeolites as derived from molecular modelling methods

Studies in Surface Science and Catalysis, 1998, Vol.113, p.643-649

1998

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Modeling of heterogeneous catalysts based on silica and zeolites by the hybrid quantum chemical embedded cluster method

Effect of Co substitution for Mn on spin polarization and magnetic properties of ferrimagnetic Mn2VAl

Risk Factors of Childhood Asthma Among Patients Attending a Tertiary Care Centre in North-East India

A Study Modeling Bridged Nucleic Acid-Based ASOs and Their Impact on the Structure and Stability of ASO/RNA Duplexes

Structural insight into antisense gapmer-RNA oligomer duplexes through molecular dynamics simulations

Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded-Cluster Method

CONSTRAINTS ON A SECOND PLANET IN THE WASP-3 SYSTEM

Design of LNA Analogues Using a Combined Density Functional Theory and Molecular Dynamics Approach for RNA Therapeutics

Adsorption Sites and Diffusion Mechanism of Alkylbenzenes in Large Pore Zeolite Catalysts as Predicted by Molecular Modeling Techniques

Lewis acidity and basicity of cation-exchanged zeolites: QM/MM and density functional studies

Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites

Tagging SNPs in the kallikrein genes 3 and 2 on 19q13 and their associations with prostate cancer in men of European origin

Adsorption of Small Molecules in Zeolites: A Local Hard−Soft Acid−Base Approach

Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach

Application of Hard−Soft Acid−Base Principle To Study Brönsted Acid Sites in Zeolite Clusters: A Quantum Chemical Study

Developing the molecular modelling of diffusion in zeolites as a high throughput catalyst screening technique

Estimation of parameters using evolutionary algorithm in Hodgkin-Huxley model

Molecular graphics and structural fitting of aromatics in large-pore zeolites

Reactivity of α,β-unsaturated carbonyl compounds towards nucleophilic addition reaction: a local hard–soft acid–base approach

TGFBR16A is not associated with prostate cancer in men of European ancestry

Computer-aided search for shape-selective zeolite catalysts for the synthesis of p-isobutylethylbenzene

Patterns of Instability of Expanded CAG Repeats at the ERDA1 Locus in General Populations

Distribution and evolution of CTG repeats at the myotonin protein kinase gene in human populations

Genetic variation at twentythree microsatellite loci in sixteen human populations

Adsorption and diffusion characteristics of p-isobutylethylbenzene in large pore zeolites as derived from molecular modelling methods

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