Works matching DE "NATURAL orbitals"

Results: 921

Analyzing the physical chemistry of the structural dynamics and stabilizing interactions of citrazinic acid‐ammonium formamide complex.

Published in:

Vietnam Journal of Chemistry, 2025, v. 63, n. 3, p. 405, doi. 10.1002/vjch.202400140

By:

Sunny, Sneha Anna;
Hrangkhawl, Nathan;
Jayakumar, Devadath;
Babu, Anijith;
Begum, N. Fazulunnisa;
Thomas, Renjith

Publication type:

Article

Beyond Empirical Trends: Density Functional Theory-Based Nuclear Magnetic Resonance Analysis of Mono-Hydroxyflavone Derivatives.

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 11, p. 5928, doi. 10.3390/app15115928

By:

Wang, Feng;
Vasilyev, Vladislav

Publication type:

Article

Elucidating the Potential of Isatin Derivatives as Antimicrobial Agents: DFT Calculations and MD Simulations.

Published in:

Journal of Computational Biophysics & Chemistry, 2025, v. 24, n. 10, p. 1347, doi. 10.1142/S2737416525500243

By:

Koyambo-Konzapa, Stève-Jonathan;
Mohamed, Dina E. M.;
Rady, Al-shimaa S. M.;
Sayed, Shaban R. M.;
El-Tayeb, Mohamed A.;
Sidhom, Peter A.;
Hegazy, Mohamed-Elamir F.;
Ibrahim, Mahmoud A. A.

Publication type:

Article

Perfluoroaromatic Bisselanes: From Molecular Design to Supramolecular Architecture Through Tandem σ/π‐hole Interactions.

Published in:

Chemistry - An Asian Journal, 2025, v. 20, n. 10, p. 1, doi. 10.1002/asia.202500247

By:

Kryukov, Dmitry M.;
Rozhkov, Anton V.;
Gomila, Rosa M.;
Frontera, Antonio;
Kukushkin, Vadim Yu.

Publication type:

Article

CO2 capture using mixed amines: experimental DFT investigation with focus on improvements in cyclic efficiency and NO interference.

Published in:

Environmental Science & Pollution Research, 2025, v. 32, n. 21, p. 12681, doi. 10.1007/s11356-025-36464-7

By:

Haris, Muhammad;
Aziz, Arif;
Sohail, Muhammad;
Sardar, Waseem

Publication type:

Article

Designing Novel Photosensitizers Based on Pyridoquinazolinone and Its TiO2-Adsorbed Complexes with Efficient Photovoltaic Performance in DSSCs: A DFT Insight.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 531, doi. 10.1007/s11664-024-11558-z

By:

Fatima, Aliha;
Khan, Muhammad Usman;
Yaqoob, Junaid;
Mustafa, Ghulam;
Ul Hassan, Abrar;
Janjua, Muhammad Ramzan Saeed Ashraf;
Sohail, Amir;
Alotaibi, Rajeh

Publication type:

Article

Effect of Increasing Donor Units in Dn–σ–A (n = 1, 2, ...5) Type Single-Molecule Diodes Containing Oligomers of 3,4-Ethylenedioxythiophene as Electron Donor: A DFT Study.

Published in:

Journal of Electronic Materials, 2025, v. 54, n. 1, p. 91, doi. 10.1007/s11664-024-11483-1

By:

Rasheed, Tabish;
Angelo, Sandra Winnie;
Raghav, Anubhav

Publication type:

Article

Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π‐Backbonding.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302247

By:

Kawa, Sebastian;
Knorke, Harald;
Jin, Jiaye;
Rohdenburg, Markus;
Asmis, Knut R.;
Tonner‐Zech, Ralf;
Bernhardt, Eduard;
Jenne, Carsten;
Finze, Maik;
Warneke, Jonas

Publication type:

Article

Erythronium Bonds: Noncovalent Interactions Involving Group 5 Elements as Electron‐Density Acceptors.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302176

By:

Calabrese, Miriam;
Gomila, Rosa M.;
Pizzi, Andrea;
Frontera, Antonio;
Resnati, Giuseppe

Publication type:

Article

Dual Chalcogen‐Bonding Interactions for the Conformational Control of Urea.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 60, p. 1, doi. 10.1002/chem.202302139

By:

Inoue, Takumi;
Ota, Moe;
Amijima, Yui;
Takahashi, Haru;
Hamada, Shohei;
Nakamura, Seikou;
Kobayashi, Yusuke;
Sasamori, Takahiro;
Furuta, Takumi

Publication type:

Article

Coordination Behavior of the Tellurium Incorporated Mercuraazametallamacrocycle and Investigation of d10⋅⋅⋅d10 Interactions between Closed Shell (Ag+ Hg2+) Metal Ions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 50, p. 1, doi. 10.1002/chem.202301322

By:

Raju, Saravanan;
Singh, Harkesh B.;
Kumar, Sangit;
Butcher, Ray J.

Publication type:

Article

Bonding Situation of σ‐E−H Complexes in Transition Metal and Main Group Compounds.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 57, p. 1, doi. 10.1002/chem.202201920

By:

Ríos, Pablo;
Conejero, Salvador;
Fernández, Israel

Publication type:

Article

Noncovalent Interactions Involving Group 6 in Biological Systems: The Case of Molybdopterin and Tungstopterin Cofactors.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 50, p. 1, doi. 10.1002/chem.202201660

By:

Bauzá, Antonio;
Frontera, Antonio

Publication type:

Article

Cover Feature: Ring Opening Reactions of β‐Propiolactam in Superacidic Media (Chem. Eur. J. 6/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 6, p. 1, doi. 10.1002/chem.202200083

By:

Beck, Stefanie;
Rück, Vanessa;
Pietsch, Lea‐Viktoria;
Jessen, Christoph;
Kornath, Andreas J.

Publication type:

Article

Ring Opening Reactions of β‐Propiolactam in Superacidic Media.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 6, p. 1, doi. 10.1002/chem.202104086

By:

Beck, Stefanie;
Rück, Vanessa;
Pietsch, Lea‐Viktoria;
Jessen, Christoph;
Kornath, Andreas J.

Publication type:

Article

Synthesis, Structures, and Properties of Helically Fused Anthraquinones with Unusually Close Carbonyl‐Carbonyl Contacts.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 1, p. 1, doi. 10.1002/chem.202103694

By:

Morioka, Kozue;
Wakamatsu, Kan;
Tsurumaki, Eiji;
Toyota, Shinji

Publication type:

Article

Coordinatively Unsaturated Amidotitanocene Cations with Inverted σ and π Bond Strengths: Controlled Release of Aminyl Radicals and Hydrogenation/Dehydrogenation Catalysis.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 72, p. 18175, doi. 10.1002/chem.202103487

By:

Bonnin, Quentin;
Edlová, Tereza;
Sosa Carrizo, E. Daiann;
Fleurat‐Lessard, Paul;
Brandès, Stéphane;
Cattey, Hélène;
Richard, Philippe;
Le Gendre, Pierre;
Normand, Adrien T.

Publication type:

Article

Relevance of π‐Backbonding for the Reactivity of Electrophilic Anions [B12X11]− (X=F, Cl, Br, I, CN).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 40, p. 10274, doi. 10.1002/chem.202100949

By:

Mayer, Martin;
Rohdenburg, Markus;
Kawa, Sebastian;
Horn, Francine;
Knorke, Harald;
Jenne, Carsten;
Tonner, Ralf;
Asmis, Knut R.;
Warneke, Jonas

Publication type:

Article

Carbodicarbene: geminal‐Bimetallic Coordination in Selective Manner.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 72, p. 17350, doi. 10.1002/chem.202002795

By:

Au‐Yeung, Ka‐Chun;
Xiao, Dengmengfei;
Shih, Wei‐Chih;
Yang, Hsiu‐Wen;
Wen, Yuh‐Sheng;
Yap, Glenn P. A.;
Chen, Wen‐Ching;
Zhao, Lili;
Ong, Tiow‐Gan

Publication type:

Article

Structures and Chemical Bonding in Antimony(III) Bromide Complexes with Pyridine.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 69, p. 16338, doi. 10.1002/chem.202002261

By:

Prokudina, Yana V.;
Davydova, Elena I.;
Virovets, Alexander;
Stöger, Berthold;
Peresypkina, Eugenia;
Pomogaeva, Anna V.;
Timoshkin, Alexey Y.

Publication type:

Article

Quantitative and Chemically Intuitive Evaluation of the Nature of M−L Bonds in Paramagnetic Compounds: Application of EDA‐NOCV Theory to Spin Crossover Complexes.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 60, p. 13677, doi. 10.1002/chem.202002146

By:

Bondì, Luca;
Garden, Anna L.;
Jerabek, Paul;
Totti, Federico;
Brooker, Sally

Publication type:

Article

Tris‐{hydridotris(1‐pyrazolyl)borato}actinide Complexes: Synthesis, Spectroscopy, Crystal Structure, Bonding Properties and Magnetic Behaviour.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11293, doi. 10.1002/chem.202001095

By:

Apostolidis, Christos;
Kovács, Attila;
Walter, Olaf;
Colineau, Eric;
Griveau, Jean‐Christophe;
Morgenstern, Alfred;
Rebizant, Jean;
Caciuffo, Roberto;
Panak, Petra J.;
Rabung, Thomas;
Schimmelpfennig, Bernd;
Perfetti, Mauro

Publication type:

Article

Halogen‐Bonded Assemblies of Arylene Imides and Diimides: Insight from Electronic, Structural, and Computational Studies.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 46, p. 10607, doi. 10.1002/chem.202001706

By:

Mandal, Kalyanashis;
Bansal, Deepak;
Kumar, Yogendra;
Rustam;
Shukla, Jyoti;
Mukhopadhyay, Pritam

Publication type:

Article

Multi‐C−C/C−N‐Coupled Light‐Emitting Aliphatic Terpolymers: N−H‐Functionalized Fluorophore Monomers and High‐Performance Applications.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 2, p. 502, doi. 10.1002/chem.201903935

By:

Mahapatra, Manas;
Dutta, Arnab;
Roy, Joy Sankar Deb;
Das, Ujjal;
Banerjee, Snehasis;
Dey, Sanjit;
Chattopadhyay, Pijush Kanti;
Maiti, Dilip K.;
Singha, Nayan Ranjan

Publication type:

Article

Synthesis and Characterization of [XeOXe]2+ in the Adduct-Cation Salt, [CH3CN- - -XeOXe- - -NCCH3][AsF6]2.

Published in:

Angewandte Chemie, 2016, v. 128, n. 39, p. 12096, doi. 10.1002/ange.201606851

By:

DeBackere, John R.;
Bortolus, Mark R.;
Schrobilgen, Gary J.

Publication type:

Article

Antiferromagnetic Stabilization in the Ti8O12 Cluster.

Published in:

Angewandte Chemie, 2016, v. 128, n. 5, p. 1731, doi. 10.1002/ange.201508439

By:

Yu, Xiaohu;
Oganov, Artem R.;
Popov, Ivan A.;
Qian, Guangrui;
Boldyrev, Alexander I.

Publication type:

Article

SiP Double Bonds: Experimental and Theoretical Study of an NHC-Stabilized Phosphasilenylidene.

Published in:

Angewandte Chemie, 2015, v. 127, n. 9, p. 2777, doi. 10.1002/ange.201411264

By:

Geiß, Daniel;
Arz, Marius I.;
Straßmann, Martin;
Schnakenburg, Gregor;
Filippou, Alexander C.

Publication type:

Article

Quantum chemical studies on synthesis, characterization and third order nonlinear optical properties of (E)-2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinecarboxamide single crystal.

Published in:

Journal of Materials Science: Materials in Electronics, 2019, v. 30, n. 13, p. 11931, doi. 10.1007/s10854-019-01541-4

By:

Uthaya Kumar, M.;
Pricilla Jeyakumari, A.;
Anbalagan, G.;
Shinde, Vandana;
Sriram, S.

Publication type:

Article

Photoluminescence and impedance properties of rare-earth doped (K0.5Na0.5)NbO3 lead-free ceramics.

Published in:

Journal of Materials Science: Materials in Electronics, 2019, v. 30, n. 1, p. 9, doi. 10.1007/s10854-018-0328-y

By:

Shi, Wenming;
Feng, Yao;
Lu, Tongyou;
Lu, Ying;
Shen, Juan;
Xue, Jing;
Du, Juan;
Fu, Peng;
Hao, Jigong;
Li, Wei

Publication type:

Article

Ab-initio study on the covalent nature of hydrogen bonding in cellobiose.

Published in:

Cellulose, 2023, v. 30, n. 2, p. 689, doi. 10.1007/s10570-022-04939-2

By:

Mittal, Sumit;
Prasad, Saurav;
Payal, Rajdeep Singh;
Ravi, Satyam

Publication type:

Article

Probing the interaction of new and biologically active Pd(II) complex with DNA/BSA via joint experimental and computational studies along with thermodynamic, NLO, FMO and NBO analysis.

Published in:

BioMetals, 2022, v. 35, n. 2, p. 245, doi. 10.1007/s10534-022-00362-z

By:

Dorafshan Tabatabai, Ashraf Sadat;
Dehghanian, Effat;
Mansouri-Torshizi, Hassan

Publication type:

Article

Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation.

Published in:

Amino Acids, 2020, v. 52, n. 10, p. 1465, doi. 10.1007/s00726-020-02905-5

By:

Kamel, Maedeh;
Raissi, Heidar;
Hashemzadeh, Hassan;
Mohammadifard, Kamal

Publication type:

Article

Silver cluster–amino acid interactions: a quantum-chemical study.

Published in:

Amino Acids, 2019, v. 51, n. 5, p. 855, doi. 10.1007/s00726-019-02728-z

By:

Buglak, Andrey A.;
Ramazanov, Ruslan R.;
Kononov, Alexei I.

Publication type:

Article

Leucine/Pd-loaded (5,5) single-walled carbon nanotube matrix as a novel nanobiosensors for in silico detection of protein.

Published in:

Amino Acids, 2018, v. 50, n. 6, p. 653, doi. 10.1007/s00726-018-2552-4

By:

Yoosefian, Mehdi;
Etminan, Nazanin

Publication type:

Article

Computational Evaluation on Molecular Structure, Charge, NMR, Electronic (HOMO-LUMO) Properties, and Spectroscopic Profiling of Pioglitazone with Molecular Docking Studies.

Published in:

Trends in Sciences, 2022, v. 19, n. 24, p. 1, doi. 10.48048/tis.2022.2872

By:

Segar, Soundhariya;
Ravikumar, Keerthana;
Jayasheela;
Sengeny, Periandy

Publication type:

Article

THE MAIN FACTOR DETERMINING THE LOW INVERSION BARRIERS OF N-SULFENYLIMINES.

Published in:

Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2022, v. 7, n. 3, p. 44, doi. 10.32434/0321-4095-2022-142-3-44-52

By:

Kutsik-Savchenko, N. V.;
Chertykhina, Yu. A.;
Lib, A. S.;
Lebed, O. S.;
Tsygankov, A. V.;
Prosyanik, A. V.

Publication type:

Article

Triplet‐Singlet Emission of d‐Block Metal Complexes Characterized by Spin‐Orbit Natural Transition Orbitals.

Published in:

ChemistryOpen, 2024, v. 13, n. 8, p. 1, doi. 10.1002/open.202300291

By:

Zaichenko, A.;
Autschbach, J.

Publication type:

Article

Protonated Ethylene Carbonate: A Highly Resonance‐Stabilized Cation.

Published in:

ChemistryOpen, 2021, v. 10, n. 12, p. 1160, doi. 10.1002/open.202100229

By:

Beck, Stefanie;
Jessen, Christoph;
Kornath, Andreas J.

Publication type:

Article

Linear Multiselenium Interactions in Dicationic Oligomers of 1,5-(Diselena)canes: Behavior of Semc s(mcc-nee) (6≤mc≤16) Elucidated with QTAIM Dual Functional Analysis.

Published in:

ChemistryOpen, 2021, v. 10, n. 7, p. 656, doi. 10.1002/open.202100017

By:

Satoko Hayashi;
Taro Nishide;
Kengo Nagata;
Waro Nakanishi

Publication type:

Article

Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN−, or NO+).

Published in:

ChemistryOpen, 2020, v. 9, n. 11, p. 1195, doi. 10.1002/open.202000248

By:

Pei, Gerui;
Zhao, Pei;
Xu, Song;
Zhao, Xintian;
Kong, Chuncai;
Yang, Zhimao;
Ehara, Masahiro;
Yang, Tao

Publication type:

Article

Structural and Vibrational Investigation of Benzil-(1,2-Diphenylethane-1,2-Dione): Experimental and Theoretical Studies.

Published in:

Journal of Chemistry, 2022, p. 1, doi. 10.1155/2022/5968496

By:

Kanagathara, N.;
Senthilkumar, K.;
Sabari, V.;
Ragavendran, V.;
Elangovan, S.

Publication type:

Article

Biosensitivity and Theoretical Electronic Structure Investigations on 3-(2-Hydroxyphenyl)-2-iminothiazolidin-4-one and Its Zn2+ and Cd2+ Metal Complexes.

Published in:

Journal of Chemistry, 2021, p. 1, doi. 10.1155/2021/8950357

By:

Gemechu, Zewdu Bezu;
Maria Susai, Boobalan;
Taddesse, Abi M.;
Bedada, Endale Teju;
Ramamoorthy, R.

Publication type:

Article

Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule.

Published in:

Journal of Chemistry, 2019, p. 1, doi. 10.1155/2019/9627404

By:

Costa, Renyer A.;
Junior, Earle Silva A.;
Bezerra, Jaqueline de A.;
Mar, Josiana Moreira;
Lima, Emerson S.;
Pinheiro, Maria Lucia B.;
Mendonça, Diego V. C.;
Lopes, Guilherme Braule P.;
Branches, Adjane Dalvana S.;
Oliveira, Kelson M. T.

Publication type:

Article

The interaction of M-BZ, M(H2O)-BZ, M-2BZ and M(H2O)-2BZ (M=Li+, Na+, K+, Mg2+, Ca2+): EDA and ETS-NOCV approaches.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 1, p. 1, doi. 10.1140/epjd/s10053-020-00008-0

By:

Li, Zhiwei;
Yang, Biao;
Fan, Rujing;
Hu, Yongxin;
Zhu, Heyuan;
Ren, Haisheng;
Ma, Jianyi

Publication type:

Article

Relaxation of Shannon entropy for trapped interacting bosons with dipolar interactions.

Published in:

European Physical Journal D (EPJ D), 2020, v. 74, n. 4, p. 1, doi. 10.1140/epjd/e2020-100358-5

By:

Bera, Sangita;
Haldar, Sudip Kumar;
Chakrabarti, Barnali;
Trombettoni, Andrea;
Kota, V. K. B.

Publication type:

Article

A DFT INVESTIGATION OF A POLYCYCLIC STANNYLENE MODEL; STRUCTURAL CHARACTERIZATION AND STABILITY ASSESSMENT.

Published in:

Studia Universitatis Babes-Bolyai, Chemia, 2019, v. 64, n. 2, Tom 2, p. 435, doi. 10.24193/subbchem.2019.2.37

By:

MORARU, IONUT-TUDOR;
NEMES, GABRIELA

Publication type:

Article

RHODIUM(I) COMPLEXES OF BISPHOSPHONITOCARBABORANE(12)S: A COMPUTATIONAL STUDY.

Published in:

Studia Universitatis Babes-Bolyai, Chemia, 2016, v. 61, n. 3 Tom1, p. 39

By:

SÁROSI, MENYHÁRT B.;
HEY-HAWKINS, EVAMARIE

Publication type:

Article

A DFT Study on the Efficacy of Linking Agents (Sulfur and Nitrogen) to Connect Trans-azobenzene Sandwiched Between Two Gold Electrodes.

Published in:

Croatica Chemica Acta, 2021, v. 93, n. 2, p. 147, doi. 10.5562/cca3695

By:

Karthika, C.;
Praveena, R.;
Ramachandran, S.;
Sadasivam, K.;
Salgado, G.;
Muñoz, P.;
Gerli, L.;
Mendoza-Huizar, L. H.

Publication type:

Article

On The Steric Hindrance of Bulky Substituents - Determination of Their Cone Angles.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2014, v. 640, n. 11, p. 2183, doi. 10.1002/zaac.201400243

By:

Schulz, Axel

Publication type:

Article

Crystallographic and Theoretical Investigations of Er2@C2 n (2 n=82, 84, 86): Indication of Distance‐Dependent Metal–Metal Bonding Nature.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 49, p. 11538, doi. 10.1002/chem.201902321

By:

Hu, Shuaifeng;
Shen, Wangqiang;
Yang, Le;
Duan, Guangxiong;
Jin, Peng;
Xie, Yunpeng;
Akasaka, Takeshi;
Lu, Xing

Publication type:

Article