Works matching IS 08943230 AND DT 2023 AND VI 36 AND IP 12

Results: 21

A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4519

By:

Solanki, Bobby;
Sharma, Pooja;
Ranjan, Prabhat;
Kumar, Pancham;
Chakraborty, Tanmoy

Publication type:

Article

Density functional theory for exploration of chemical reactivity: Successes and limitations.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4589

By:

Chakraborty, Tanmoy;
Chattaraj, Pratim K.

Publication type:

Article

Unraveling the dependence of proton transfer on solvent polarity in ion pairs of carbamates and dithiocarbamates with nitrogen‐based counterions.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4508

By:

Poon, Louis;
Hum, Jacob R.;
Kertesz, Miklos;
Weiss, Richard G.

Publication type:

Article

Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4496

By:

Yabaş, Ebru;
Şenadım‐Tüzemen, Ebru;
Kaya, Savaş;
Maslov, Michael M.;
Erden, Fuat

Publication type:

Article

Electronic and optical properties of lead‐free double perovskites A2BCl6 (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4492

By:

Saloni;
Kumar, Pancham;
Sharma, Pooja;
Ranjan, Prabhat;
Chakraborty, Tanmoy

Publication type:

Article

Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4448

By:

Mondal, Sukanta

Publication type:

Article

Biological activity of some thiazolyl‐thiadiazines as BACE‐1 inhibitors for Alzheimer's disease in the light of density functional theory based quantum descriptors.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4444

By:

Mondal Roy, Sutapa;
Mehta, Bijal R.;
Trivedi, Sarthak;
Sharma, Bhumika K.;
Roy, Debesh R.

Publication type:

Article

Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4435

By:

Balasubramanian, Krishnan

Publication type:

Article

Designing of PC31BM‐based acceptors for dye‐sensitized solar cell.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4419

By:

Paul, Debolina;
Sarkar, Utpal

Publication type:

Article

Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4413

By:

Sharma, Anjali;
Verma, Vinay Kumar;
Singh, Jyoti Bala;
Guin, Mridula

Publication type:

Article

Electronegativity: A continuing enigma.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4406

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4400

By:

Çetinkaya, Hüseyin Fatih;
Cebeci, Meltem Sarıoğlu;
Kaya, Savaş;
Jalbani, Nida Shams;
Maslov, Mikhail M.;
Marzouki, Riadh

Publication type:

Article

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4384

By:

Jain, Preeti;
Guin, Mridula;
De, Anindita;
Singh, Megha

Publication type:

Article

Cover Image.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4383

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Issue Information.

Published in:: Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4382
Publication type:: Article

Variation in electrophilicity on electronic excitation.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4359

By:

Patra, Shanti Gopal;
Mondal, Himangshu;
Chattaraj, Pratim Kumar

Publication type:

Article

The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4352

By:

Wan, Xinjie;
He, Xin;
Li, Meng;
Wang, Bin;
Rong, Chunying;
Liu, Shubin

Publication type:

Article

Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4350

By:

Kaya, Savaş;
Şimşek, Selçuk

Publication type:

Article

Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4339

By:

Chakraborty, Debdutta;
Hase, William L.

Publication type:

Article

Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4337

By:

Patra, Shanti Gopal;
Jha, Ruchi;
Mondal, Himangshu;
Chattaraj, Pratim Kumar

Publication type:

Article

Ligand effect on the stability, reactivity, and acidity of imidazolium systems.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4331

By:

Das, Subhra;
Sinha, Swapan;
Roymahapatra, Gourisankar;
De, Gobinda Chandra;
Giri, Santanab

Publication type:

Article

Works matching IS 08943230 AND DT 2023 AND VI 36 AND IP 12

A computational study of double perovskites A<sub>2</sub>BI<sub>6</sub> (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory.

Density functional theory for exploration of chemical reactivity: Successes and limitations.

Unraveling the dependence of proton transfer on solvent polarity in ion pairs of carbamates and dithiocarbamates with nitrogen‐based counterions.

Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study.

Electronic and optical properties of lead‐free double perovskites A<sub>2</sub>BCl<sub>6</sub> (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study.

Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex.

Biological activity of some thiazolyl‐thiadiazines as BACE‐1 inhibitors for Alzheimer's disease in the light of density functional theory based quantum descriptors.

Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes.

Designing of PC<sub>31</sub>BM‐based acceptors for dye‐sensitized solar cell.

Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations.

Electronegativity: A continuing enigma.

Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings.

Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes.

Cover Image.

Issue Information.

Variation in electrophilicity on electronic excitation.

The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups.

Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle.

Direct dynamics simulation of the thermal O(<sup>3</sup>P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching.

Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors.

Ligand effect on the stability, reactivity, and acidity of imidazolium systems.