المؤلفون: Milind M. Deshmukh, Shridhar R. Gadre

المصدر: Molecules, Vol 26, Iss 10, p 2928 (2021)

مصطلحات موضوعية: hydrogen bond (HB), intramolecular hydrogen bond (IHB), molecular tailoring approach (MTA), fragmentation methods, bond energy estimation, noncovalent interactions, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/26/10/2928; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/617aaa5bed1a4d689c34b84107b32460

المؤلفون: Thufail M. Ismail, Deepak Patkar, Pookkottu K. Sajith, Milind M. Deshmukh

مصطلحات موضوعية: Biophysics, Biochemistry, Computational Biology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, sup >–, sup >+, play vital roles, energetics insights via, 311 ++ g, negative potential (<, molecular electrostatic potential, hb interactions via, based analysis reveals, present study exemplifies, pvtz // mp2, quantifying various types, 2 , noncovalent interactions present, individual noncovalent interactions, n , )< sub ><, present study, noncovalent interactions, various types, >< sub, v <, positive (<

Relation: https://figshare.com/articles/journal_contribution/Interplay_of_Hydrogen_Pnicogen_and_Chalcogen_Bonding_in_X_H_sub_2_sub_O_sub_i_n_i_1_5_sub_X_NO_NO_sup_sup_and_NO_sup_sup_Complexes_Energetics_Insights_via_a_Molecular_Tailoring_Approach/24667887

الاتاحة: https://doi.org/10.1021/acs.jpca.3c04181.s001
https://figshare.com/articles/journal_contribution/Interplay_of_Hydrogen_Pnicogen_and_Chalcogen_Bonding_in_X_H_sub_2_sub_O_sub_i_n_i_1_5_sub_X_NO_NO_sup_sup_and_NO_sup_sup_Complexes_Energetics_Insights_via_a_Molecular_Tailoring_Approach/24667887

المؤلفون: Pankaj Lal Kalar, Kavita Jain, Swatantra Agrawal, Siddique Khan, Rampal Vishwakarma, Ayush Shivhare, Milind M. Deshmukh, Kalpataru Das

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Genetics, Molecular Biology, Pharmacology, Biotechnology, Developmental Biology, Infectious Diseases, Environmental Sciences not elsewhere classified, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, three times without, density functional theory, active methylene compounds, oh )< sub, electrophilic alkenes using, catalyst via metathesis, 20 mol %), 2 , electrophilic alkenes, g <, valuable precursors, several advantages, pharmaceutical products, michael addition, mechanistic insights, maximum δ, magnesium catalyst

Relation: https://figshare.com/articles/journal_contribution/Green_Synthesis_of_Electrophilic_Alkenes_Using_a_Magnesium_Catalyst_under_Aqueous_Conditions_and_Mechanistic_Insights_by_Density_Functional_Theory/24711832

الاتاحة: https://doi.org/10.1021/acs.joc.3c01540.s002
https://figshare.com/articles/journal_contribution/Green_Synthesis_of_Electrophilic_Alkenes_Using_a_Magnesium_Catalyst_under_Aqueous_Conditions_and_Mechanistic_Insights_by_Density_Functional_Theory/24711832

المؤلفون: Mini Bharati Ahirwar, Shridhar R. Gadre, Milind M. Deshmukh

المصدر: The Journal of Physical Chemistry A. 127:4394-4406

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::84eb505ae4f132a7b3f204f0a9ad9df2
https://doi.org/10.1021/acs.jpca.3c00359

المؤلفون: Deepak Patkar (468204), Mini Bharati Ahirwar (9224815), Shridhar R. Gadre (767437), Milind M. Deshmukh (2093986)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Neuroscience, Biotechnology, Evolutionary Biology, Cancer, Hematology, Computational Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, point energy corrections, molecular tailoring approach, good qualitative correlation, electron density values, unusually large hydrogen, large cooperativity contribution, hbs energy ), large hb strength, bond critical points, >, hydrogen fluoride clusters, >, individual hydrogen, bond cooperativity, pvtz level, narrow range, n <, mainly due

Relation: https://figshare.com/articles/journal_contribution/Unusually_Large_Hydrogen-Bond_Cooperativity_in_Hydrogen_Fluoride_Clusters_HF_sub_i_n_i_sub_i_n_i_3_to_8_Revealed_by_the_Molecular_Tailoring_Approach/16752242

الاتاحة: https://doi.org/10.1021/acs.jpca.1c06478.s001

المؤلفون: Mini Bharati Ahirwar (9224815), Nalini D. Gurav (11113949), Shridhar R. Gadre (767437), Milind M. Deshmukh (2093986)

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Biotechnology, Evolutionary Biology, Ecology, Computational Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, interaction energies exhibit, BSSE, LN, Individual Intermolecular Interacti., MP, interaction energies, cooperativity contribution, NLN, benzene clusters, kcal, Molecular Tailoring Approach

Relation: https://figshare.com/articles/journal_contribution/Molecular_Tailoring_Approach_for_Estimating_Individual_Intermolecular_Interaction_Energies_in_Benzene_Clusters/14961509

الاتاحة: https://doi.org/10.1021/acs.jpca.1c03907.s001

المؤلفون: Mini Bharati Ahirwar, Milind M. Deshmukh

المصدر: The Journal of Physical Chemistry A. 127:1219-1232

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::55280b44d6166481b674a42af35a5d35
https://doi.org/10.1021/acs.jpca.2c08087

المؤلفون: Deepak Patkar, Milind M. Deshmukh, Deepak Chopra

المصدر: Physical Chemistry Chemical Physics. 25:2946-2962

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dd5ad4fe200124aa08a588ac2558594
https://doi.org/10.1039/d2cp05269e

المؤلفون: Mini Bharati Ahirwar, Milind M. Deshmukh

المصدر: Journal of Computational Chemistry.

مصطلحات موضوعية: Computational Mathematics, General Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::7fd7ab36dedf7170aea0ba77e9a232df
https://doi.org/10.1002/jcc.27133

المؤلفون: Mini Bharati Ahirwar, Nalini D. Gurav, Shridhar R. Gadre, Milind M. Deshmukh

المصدر: Physical Chemistry Chemical Physics. 24:15462-15473

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5e85a9d8ee7a4251827a0d1ced567f63
https://doi.org/10.1039/d2cp01663j

المؤلفون: Deepak Patkar, Mini Bharati Ahirwar, Satya Prakash Shrivastava, Milind M. Deshmukh

المصدر: New Journal of Chemistry. 46:2368-2379

مصطلحات موضوعية: Materials Chemistry, General Chemistry, Catalysis

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::0cf4a83969398178296a897e2ee98fcc
https://doi.org/10.1039/d1nj05431g

المؤلفون: Sumit K. Rastogi, Richa Singh, Santosh Kumar, Abhishek Kumar Mishra, Mini Bharati Ahirwar, Milind M. Deshmukh, Arun K. Sinha, Ravindra Kumar

المصدر: Organicbiomolecular chemistry.

مصطلحات موضوعية: Organic Chemistry, Physical and Theoretical Chemistry, Biochemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::995cfbbaaee15b60413736e931a4708f
https://pubmed.ncbi.nlm.nih.gov/36602157

المؤلفون: Manasi Ghosh, Milind M. Deshmukh, Krishna Kishor Dey

المصدر: ChemistrySelect. 6:10208-10220

مصطلحات موضوعية: Crystallography, Materials science, Solid-state nuclear magnetic resonance, Dynamics (mechanics), Spin–lattice relaxation, Molecule, General Chemistry, Nuclear magnetic resonance spectroscopy, Local structure

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::94e9f463649178bcd425e7c8f951af54
https://doi.org/10.1002/slct.202102622

المؤلفون: Deepak Patkar, Milind M. Deshmukh, Mini Bharati Ahirwar, Shridhar R. Gadre

المصدر: The Journal of Physical Chemistry A. 125:8836-8845

مصطلحات موضوعية: chemistry.chemical_compound, Crystallography, Electron density, Hydrogen bond, Chemistry, Narrow range, Cooperativity, Physical and Theoretical Chemistry, Hydrogen fluoride, Basis set

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::09a7cfac353a37112fc45d3317763299
https://doi.org/10.1021/acs.jpca.1c06478

المؤلفون: Deepak Patkar, Mini Bharati Ahirwar, Milind M. Deshmukh

المصدر: ChemPhysChem. 23

مصطلحات موضوعية: Ammonia, Water, Hydrogen Bonding, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3b725ce22368a1d26d51344c3a2d3603
https://doi.org/10.1002/cphc.202200476

المؤلفون: Mini Bharati Ahirwar, Bikshandarkoil R. Srinivasan, Megha S. Deshpande, Milind M. Deshmukh, Sudesh M Morajkar

المصدر: New Journal of Chemistry. 45:5437-5451

مصطلحات موضوعية: Phenanthroline, Photodissociation, chemistry.chemical_element, General Chemistry, Antibonding molecular orbital, Catalysis, Dissociation (psychology), Ruthenium, Crystallography, chemistry.chemical_compound, chemistry, Potential energy surface, Materials Chemistry, medicine, Density functional theory, Molecular orbital, medicine.symptom

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6e04dfaa71da8beae0abf3d89420663f
https://doi.org/10.1039/d0nj05921h

المؤلفون: Mini Bharati Ahirwar, Deepak Patkar, Milind M. Deshmukh, Itee Yadav

المصدر: Physical Chemistry Chemical Physics. 23:17224-17231

مصطلحات موضوعية: Range (particle radiation), Electron density, Work (thermodynamics), Materials science, Hydrogen bond, General Physics and Astronomy, Thermodynamics, Cooperativity, chemistry.chemical_compound, Ammonia, Monomer, chemistry, Cluster (physics), Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e7ed45188485ef97ad0e93b6ae5cac13
https://doi.org/10.1039/d1cp02839a

المؤلفون: Mini Bharati Ahirwar, Shridhar R. Gadre, Milind M. Deshmukh

المصدر: The Journal of Physical Chemistry A. 124:6699-6706

مصطلحات موضوعية: Work (thermodynamics), 010304 chemical physics, Chemical physics, Chemistry, Hydrogen bond, Direct method, 0103 physical sciences, Cooperativity, Physical and Theoretical Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::985dc387ce815b6d1e513079c1be5f94
https://doi.org/10.1021/acs.jpca.0c05631

المؤلفون: Deepak Patkar, Mini Bharati Ahirwar, Milind M. Deshmukh

المصدر: Chemphyschem : a European journal of chemical physics and physical chemistry. 23(10)

مصطلحات موضوعية: Methanol, Water, Hydrogen Bonding, Pemetrexed, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ddc74766d587463c525faf91155c40a2
https://pubmed.ncbi.nlm.nih.gov/35302702

المؤلفون: Santosh Kumar, Sumit K. Rastogi, Akansha Singh, Mini Bharati Ahirwar, Milind M. Deshmukh, Arun K. Sinha, Ravindra Kumar

المصدر: Asian Journal of Organic Chemistry. 11

مصطلحات موضوعية: Organic Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::641eac36891aa1e3654567c2e0c7f13f
https://doi.org/10.1002/ajoc.202100749