Works matching Calculations of molecular structure

Results: 920

Are the program packages for molecular structure calculations really black boxes?

Published in:

Journal of the Serbian Chemical Society, 2007, v. 72, n. 12, p. 1329, doi. 10.2298/JSC0712329M

By:

Mraković, Ana;
Drvendžija, Milica;
Samolov, Aleksandra;
Petković, Milena;
Perić, Miljenko

Publication type:

Article

Molecular structure of bis(dipyrrolylmethanates) of d-metals according to the quantum chemical calculations by the PM6 method.

Published in:

Journal of Structural Chemistry, 2014, v. 55, n. 3, p. 418, doi. 10.1134/S0022476614030044

By:

Ksenofontov, A.;
Guseva, G.;
Antina, E.;
V'yugin, A.

Publication type:

Article

高斯计算中分子结构独特性的判断.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2018, v. 56, n. 6, p. 1566, doi. 10.13413/j.cnki.jdxblxb.2018.06.45

By:

王海燕;
崔文超;
于爽;
丁益宏

Publication type:

Article

Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction.

Published in:

2012

By:

Doser, Bernd;
Neumann, Marcus A.

Publication type:

Abstract

Coupled-cluster and density functional calculations of the molecular structure, infrared spectra, Raman spectra, and harmonic force constants for methanol.

Published in:

Molecular Physics, 1997, v. 91, n. 3, p. 439, doi. 10.1080/002689797171337

By:

Florian, Jan;
Leszczynski, Jerzy;
Johnson, Benny G.;
Goodman, Lionel

Publication type:

Article

Synthesis, crystal structure, molecular interactions analysis and DFT calculations of new organic–inorganic hybrid C8H9NO2, Cl·H2O.

Published in:

Journal of the Iranian Chemical Society, 2024, v. 21, n. 6, p. 1583, doi. 10.1007/s13738-024-03019-5

By:

Kaiba, A.;
Geesi, Mohammed H.;
Guionneau, P.

Publication type:

Article

Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2374-6

By:

Zhang, Chao;
Jia, Yongzhong;
Jing, Yan;
Wang, Huaiyou;
Hong, Kai

Publication type:

Article

Calculations of optical rotation: Influence of molecular structure.

Published in:

Journal of the Serbian Chemical Society, 2012, v. 77, n. 7, p. 887, doi. 10.2298/JSC110905207Y

By:

Jia Yu;
Yu Cao;
Hang Song;
Xianlong Wang;
Shun Yao

Publication type:

Article

Calculations of optical rotation: Influence of molecular structure.

Published in:

Journal of the Serbian Chemical Society, 2012, v. 77, n. 1, p. 1, doi. 10.2298/JSC110905207Y

By:

Jia Yu;
Yu Cao;
Hang Song;
Xianlong Wang;
Shun Yao

Publication type:

Article

Synthesis, Crystal Structures and DFT Molecular Orbital Surface Calculations of Two New Salts of a Piperazine Derivative.

Published in:

Journal of Chemical Crystallography, 2014, v. 44, n. 10, p. 534, doi. 10.1007/s10870-014-0548-9

By:

Kavitha, Channappa;
Jasinski, Jerry;
Kaur, Manpreet;
Yathirajan, Hemmige;
Butcher, Ray

Publication type:

Article

Quantum-chemical calculations of molecular structure of trans-isomeric chelate of Ni(II) with hydrazinomethanethioamide using different versions of DFT method.

Published in:

Russian Journal of General Chemistry, 2013, v. 83, n. 5, p. 911, doi. 10.1134/S1070363213050058

By:

Chachkov, D.;
Mikhailov, O.

Publication type:

Article

Calculations of Molecular Structures and Processes Important for Hydrogen Behaviour in the Li-Amide/Imide System.

Published in:

Acta Physica Polonica: A, 2011, v. 120, n. 2, p. 242

By:

IVANOVIĆ, N.;
RADISAVLJEVIĆ, I.;
NOVAKOVIĆ, N.;
MANASIJEVIĆ, M.;
COLOGNESI, D.

Publication type:

Article

Atomic effective potentials for starting molecular electronic structure calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2521-3

By:

Laikov, Dimitri N.;
Briling, Ksenia R.

Publication type:

Article

Atomic basis functions for molecular electronic structure calculations.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2432-3

By:

Laikov, Dimitri N.

Publication type:

Article

Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 1/2, p. 83, doi. 10.1007/s00214-009-0666-1

By:

Sainz-Díaz, Claro Ignacio;
Francisco-Márquez, Misaela;
Vivier-Bunge, Annik

Publication type:

Article

The Copper(II)-Thiodiacetate (tda) Chelate as Efficient Receptor of N9-(2-Hydroxyethyl)Adenine (9heade): Synthesis, Molecular and Crystal Structures, Physical Properties and DFT Calculations of [Cu(tda)(9heade)(H 2 O)]·2H 2 O.

Published in:

Molecules, 2023, v. 28, n. 15, p. 5830, doi. 10.3390/molecules28155830

By:

Rosales-Martínez, Carmen;
Matilla-Hernádez, Antonio;
Choquesillo-Lazarte, Duane;
Frontera, Antonio;
Castiñeiras, Alfonso;
Niclós-Gutiérrez, Juan

Publication type:

Article

Synthesis, spectroscopic characterization, X-ray structures, DFT calculations, and molecular docking studies of novel (Z)-2 and 4-methoxy-N-(4-oxo-1,3-thiazinane-2-ylidene)benzenaminium bromide.

Published in:

Journal of Sulfur Chemistry, 2025, v. 46, n. 4, p. 710, doi. 10.1080/17415993.2025.2500440

By:

Abosadiya, Hamza M.;
Anouar, El Hassane;
Alharthi, Abdulrahman I.;
Hasbullah, Siti Aishah;
Yamin, Bohari M.

Publication type:

Article

Exploration of Molecular Structure, DFT Calculations, and Antioxidant Activity of a Hydrazone Derivative.

Published in:

Antioxidants, 2022, v. 11, n. 11, p. 2138, doi. 10.3390/antiox11112138

By:

Tayade, Kundan;
Yeom, Gyu-Seong;
Sahoo, Suban K.;
Puschmann, Horst;
Nimse, Satish Balasaheb;
Kuwar, Anil

Publication type:

Article

N-Aryl-substituted 5-aza-2,8-dioxasilabicyclo[3.3.01.5]octanes: syntheses, molecular structures, DFT calculations and cyclovoltammetric studies.

Published in:

Main Group Metal Chemistry, 2012, v. 35, n. 1/2, p. 41, doi. 10.1515/mgmc-2012-0005

By:

Lutter, Michael;
Iovkova-Berends, Ljuba;
Dietz, Christina;
Jouikov, Viatcheslav;
Jurkschat, Klaus

Publication type:

Article

Method for Molecular Electronic State Multiplet Structure Calculation in the Space of Xα-SW-Orbitals.

Published in:

International Journal of Modern Physics C: Computational Physics & Physical Computation, 1991, v. 2, n. 1, p. 510, doi. 10.1142/S0129183191000792

By:

TOPOL, I.A.;
POLYAKOV, V.I.

Publication type:

Article

Neutral and Cationic [Bis(η1-amidosilyl)-η5-cyclopentadienyl]titanium and -zirconium Complexes: Synthesis, X-ray Molecular Structures and DFT Calculations.

Published in:

European Journal of Inorganic Chemistry, 2003, v. 2003, n. 13, p. 2463

By:

Jesús Cano;
Pascual Royo;
Heiko Jacobsen;
Olivier Blacque;
Heinz Berke;
Eberhardt Herdtweck

Publication type:

Article

Calculation of topological indices from molecular structures and applications.

Published in:

Journal of Chemometrics, 2018, v. 32, n. 11, p. N.PAG, doi. 10.1002/cem.2928

By:

Zhang, Qingyou;
Xiao, Kaixia;
Chen, Mengyao;
Xu, Lu

Publication type:

Article

Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2017, v. 35, n. 3, p. 564, doi. 10.1080/07391102.2016.1153521

By:

Nash, Anthony;
Birch, Helen L.;
de Leeuw, Nora H.

Publication type:

Article

DFT calculations of the molecular structures and vibrational spectra of dimethylzinc and dimethylcadmium complexes with bidentate nitrogen ligands.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 7, p. 645, doi. 10.1139/cjc-2015-0541

By:

Butler, Ian S.;
Gilson, Denis F.R.;
Newbury, M. Louisa

Publication type:

Article

Syntheses of novel 1,5‐benzodiazepine derivatives: Crystal structures, spectroscopic characterizations, Hirshfeld surface analyses, molecular docking studies, DFT calculations, corrosion inhibition anticipation, and antibacterial activities.

Published in:

Journal of Heterocyclic Chemistry, 2021, v. 58, n. 1, p. 270, doi. 10.1002/jhet.4167

By:

El Ghayati, Lhoussaine;
Sert, Yusuf;
Sebbar, Nada Kheira;
Ramli, Youssef;
Ahabchane, Noureddine Hamou;
Talbaoui, Ahmed;
Mague, Joel T.;
El Ibrahimi, Brahim;
Taha, Mohamed Labd;
Essassi, El Mokhtar;
Al‐Zaqri, Nabil;
Alsalme, Ali

Publication type:

Article

Novel complexes with ONNO tetradentate coumarin schiff-base donor ligands: x-ray structures, DFT calculations, molecular dynamics and potential anticarcinogenic activity.

Published in:

BioMetals, 2021, v. 34, n. 1, p. 119, doi. 10.1007/s10534-020-00268-8

By:

Mestizo, Paula Daniela;
Narváez, Diana M.;
Pinzón-Ulloa, Jesús Alberto;
Di Bello, Daniela Torres;
Franco-Ulloa, Sebastian;
Macías, Mario A.;
Groot, Helena;
Miscione, Gian Pietro;
Suescun, Leopoldo;
Hurtado, John J.

Publication type:

Article

Novel Hydrogen-Bridged Molecular Aggregates: Design, Structures and Potential Calculations.

Published in:

Phosphorus, Sulfur & Silicon & the Related Elements, 1994, v. 87, n. 1-4, p. 23, doi. 10.1080/10426509408037437

By:

Bock, Hans

Publication type:

Article

2-{2-[(4-Methoxyphenoxy)methyl]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane and N-(4-Ethoxybenzyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine: Molecular Structures Determined by Quantum-Chemical Calculations, NMR Spectroscopy, and X-Ray Diffraction Analysis

Published in:

Russian Journal of General Chemistry, 2022, v. 92, n. 3, p. 438, doi. 10.1134/S1070363222030112

By:

Dai, Hong-Yu;
Yang, De-Zheng;
Liao, Wan-Peng;
Wu, Feng;
Zhou, Zhixu;
Huang, Zhuyan

Publication type:

Article

Preparation of Manganese (II) Complexed with 2-hydroxy-1,4-naphthoquinone, Identification of Molecular Structure with the Help the Infrared and Raman Spectra and Theoretical Calculations of Vibration Bands.

Published in:

Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2017, v. 7, n. 1, p. 145, doi. 10.21597/jist.2017127427

By:

ARICI, Kani;
KAHRAMAN, Mehmet Fatih

Publication type:

Article

Design, Synthesis, and Evaluation of X-ray Crystal Structure, Biological Activities, DFT Calculations, and Molecular Docking of Phenyl Imidazolidin-2-One Derivatives.

Published in:

Crystals (2073-4352), 2020, v. 10, n. 8, p. 713, doi. 10.3390/cryst10080713

By:

Deng, Xile;
Jin, Can;
Xie, Yong;
Gao, Junbo;
Zhou, Xiaomao

Publication type:

Article

(2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(2-chlorophenyl)hydrazine carboxamide: Synthesis, X-ray Structure, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking and Antifungal Profile.

Published in:

Crystals (2073-4352), 2019, v. 9, n. 2, p. 82, doi. 10.3390/cryst9020082

By:

Al-Wabli, Reem I.;
Al-Ghamdi, Alwah R.;
Aswathy, Suchindra Amma Vijayakumar;
Ghabbour, Hazem A.;
Al-Agamy, Mohamed H.;
Hubert Joe, Issac;
Attia, Mohamed I.

Publication type:

Article

Synthesis, Crystal and Molecular Structure Studies and DFT Calculations of Phenyl Quinoline-2-Carboxylate and 2-Methoxyphenyl Quinoline-2-Carboxylate; Two New Quinoline-2 Carboxylic Derivatives.

Published in:

Crystals (2073-4352), 2015, v. 5, n. 1, p. 100, doi. 10.3390/cryst5010100

By:

Fazal, Edakot;
Jasinski, Jerry P.;
Anderson, Brian J.;
Kaur, Manpreet;
Nagarajan, Subban;
Sudha, Belgur Satyanarayana

Publication type:

Article

Ab initio calculation of molecular hydrogen electronic states' properties: fine structure spin-spin constants.

Published in:

Molecular Physics, 2004, v. 102, n. 21/22, p. 2191, doi. 10.1080/002689704100016723046

By:

Spiflfiedeli, A.;
Palmieri, P.;
Mitrushenkov, A. 0.

Publication type:

Article

Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations.

Published in:

Molecular Physics, 1994, v. 82, n. 3, p. 523, doi. 10.1080/00268979400100384

By:

Moncrieff, D.;
Wilson, S.

Publication type:

Article

Molecular Structure and Vibrational Spectra of 2-Ethylhexyl Acrylate by Density Functional Theory Calculations.

Published in:

Organic Chemistry International, 2013, p. 1, doi. 10.1155/2013/348379

By:

Belaidi, Ottman;
Bouchaour, Tewfik;
Maschke, Ulrich

Publication type:

Article

Synthesis, molecular structure, DFT calculations and biological activity of acetoxy linearol.

Published in:

Journal of the Iranian Chemical Society, 2020, v. 17, n. 7, p. 1765, doi. 10.1007/s13738-020-01943-w

By:

Özer, Züleyha

Publication type:

Article

COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3769-6

By:

Weingart, Oliver;
Nenov, Artur;
Altoè, Piero;
Rivalta, Ivan;
Segarra-Martí, Javier;
Dokukina, Irina;
Garavelli, Marco

Publication type:

Article

Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 12, p. 1, doi. 10.1007/s00894-017-3533-3

By:

Hang, Gui-Yun;
Yu, Wen-Li;
Wang, Tao;
Wang, Jin-Tao;
Li, Zhen

Publication type:

Article

Pseudocontact shifts as constraints for energy minimization and molecular dynamics calculations on solution structures of paramagnetic metalloproteins.

Published in:

Proteins, 1997, v. 29, n. 1, p. 68, doi. 10.1002/(SICI)1097-0134(199709)29:1<68::AID-PROT5>3.0.CO;2-B

By:

Banci, Lucia;
Bertini, Ivano;
Savellini, Giovanni Gori;
Romagnoli, Andrea;
Turano, Paola;
Cremonini, Mauro A.;
Luchinat, Claudio;
Gray, Harry B.

Publication type:

Article

Relativistic and Non-Relativistic Electronic Molecular-Structure Calculations for Dimers of 4p-, 5p-, and 6p-Block Elements.

Published in:

ChemPhysChem, 2012, v. 13, n. 17, p. 3952, doi. 10.1002/cphc.201200552

By:

Höfener, Sebastian;
Ahlrichs, Reinhart;
Knecht, Stefan;
Visscher, Lucas

Publication type:

Article

Reply to Comment on “Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations”.

Published in:

ChemPhysChem, 2006, v. 7, n. 4, p. 801, doi. 10.1002/cphc.200600025

By:

Carlo A. Pignedoli;
Alessandro Curioni;
Wanda Andreoni

Publication type:

Article

Comment on “Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations”.

Published in:

ChemPhysChem, 2006, v. 7, n. 4, p. 799, doi. 10.1002/cphc.200500689

By:

Gernot Frenking;
Andreas Krapp;
Shigeru Nagase;
Nozomi Takagi;
Akira Sekiguchi

Publication type:

Article

Disproving a Silicon Analog of an Alkyne with the Aid of Topological Analyses of the Electronic Structure and Ab Initio Molecular Dynamics Calculations.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1795, doi. 10.1002/cphc.200500064

By:

Carlo A. Pignedoli;
Alessandro Curioni;
Wanda Andreoni

Publication type:

Article

N-substituted bis(tetrazol-5-yl)diazenes: Synthesis, spectra, X-ray molecular and crystal structures, and quantum-chemical DFT calculations.

Published in:

Heteroatom Chemistry, 2010, v. 21, n. 1, p. 24, doi. 10.1002/hc.20574

By:

Serebryanskaya, Tatiyana V.;
Matulis, Vadim E.;
Lyakhov, Alexander S.;
Voitekhovich,, Sergei V.;
Gaponik, Pavel N.;
Ivashkevich, Oleg A.

Publication type:

Article

Barrier potentials, molecular structure, force filed calculations and quantum chemical studies of some bipyridine di-carboxylic acids using the experimental and theoretical using (DFT, IVP) approach.

Published in:

Molecular Simulation, 2019, v. 45, n. 16, p. 1353, doi. 10.1080/08927022.2019.1634807

By:

Prashanth, Jyothi;
Konakanchi, Ramaiah;
Venkatram Reddy, Byru

Publication type:

Article

A Program Set for Direct Calculation of Vibrational States of Crystal Structures in a Molecular Approach.

Published in:

Crystallography Reports, 2004, v. 49, n. 5, p. 871, doi. 10.1134/1.1803322

By:

Gribov, L. A.;
Dement'ev, V. A.

Publication type:

Article

2,2′-[(Disulfanediyl)bis{5-[(1 E)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl}]diphenol: synthesis, crystal structure and calculation of molecular hyperpolarizability.

Published in:

Acta Crystallographica Section C: Structural Chemistry, 2017, v. 73, n. 8, p. 609, doi. 10.1107/S2053229617008257

By:

Zarei, Seyed Amir;
Piltan, Mohammad;
Mashhun, Asmar;
Rudbari, Hadi Amiri;
Bruno, Giuseppe

Publication type:

Article

Ab initio calculation of the structure of molecular water in quartz.

Published in:

Philosophical Magazine Letters, 1992, v. 66, n. 2, p. 61, doi. 10.1080/09500839208214687

By:

Jones, R.;
Oberg, S.;
Heggie, M. I.;
Tole, P.

Publication type:

Article

Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations.

Published in:

Molecular Physics, 2017, v. 115, n. 9-12, p. 1286, doi. 10.1080/00268976.2017.1284356

By:

Phifer, Jeremy R.;
Cox, Courtney E.;
da Silva, Larissa Ferreira;
Nogueira, Gabriel Gonçalves;
Barbosa, Ana Karolyne Pereira;
Ley, Ryan T.;
Bozada, Samantha M.;
O’Loughlin, Elizabeth J.;
Paluch, Andrew S.

Publication type:

Article

The molecular structure of phenetole studied by microwave spectroscopy and quantum chemical calculations.

Published in:

Molecular Physics, 2016, v. 114, n. 19, p. 2788, doi. 10.1080/00268976.2016.1177217

By:

Ferres, Lynn;
Stahl, Wolfgang;
Nguyen, Ha Vinh Lam

Publication type:

Article