Works matching Calculations of molecular structure

Results: 912

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

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

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

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

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

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

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

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

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

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

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

Nuclear structure and Breit interaction effects in relativistic molecular electronic structure calculations.

Published in:

Molecular Physics, 2025, v. 123, n. 5/6, p. 1, doi. 10.1080/00268976.2023.2262610

By:

Flynn, D. J.;
Grant, I. P.;
Quiney, H. M.

Publication type:

Article

Synthesis, Structure, Molecular Orbital Calculations and Decomposition Mechanism for Tetrazolylazide CHN7, its Phenyl Derivative PhCN7 and Tetrazolylpentazole CHN9.

Published in:

Propellants, Explosives, Pyrotechnics, 2005, v. 30, n. 1, p. 17, doi. 10.1002/prep.200400081

By:

Anton Hammerl;
Thomas 4;M. Klaptke;
Peter Mayer;
Jan 4;J. Weigand;
Gerhard Holl

Publication type:

Article

Synthesis, Structure, Molecular Orbital and Valence Bond Calculations for Tetrazole Azide, CHN7.

Published in:

Propellants, Explosives, Pyrotechnics, 2003, v. 28, n. 4, p. 165, doi. 10.1002/prep.200300001

By:

Anton Hammerl;
Thomas M. Klapötke;
Heinrich Nöth;
Markus Warchhold;
Gerhard Holl

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

Three chlorinated bipyridine compounds: Quantum calculations and their relationship to the molecular structure and physicochemical properties of the molecules considered.

Published in:

Magnetic Resonance in Chemistry, 1975, v. 7, n. 7, p. 358, doi. 10.1002/mrc.1270070715

By:

Redshaw, Mavis

Publication type:

Article

Stereochemistry of Complexes with N -Alkylated Amino Acids. IV. Crystal Structure, Molecular Mechanics Calculations and Conformational Analysis of Bis( L-N , N -Diethyl- α-Alaninato)Aquacopper(II).

Published in:

Journal of Coordination Chemistry, 1992, v. 25, n. 4, p. 337, doi. 10.1080/00958979209409208

By:

Kaitner, Branko;
Paulić, N.;
Raos, N.

Publication type:

Article

Stereochemistry of Complexes with N -Alkylated Amino Acids. V. Crystal Structure, Molecular Mechanics Calculations and Conformational Analysis of Bis ( L , N , N -Dimethyl-α-Alaninato) Aqua Copper(II).

Published in:

Journal of Coordination Chemistry, 1992, v. 25, n. 4, p. 335, doi. 10.1080/00958979209409207

By:

Kaitner, B.;
Paulic, N.;
Raos, N.

Publication type:

Article

Stereochemistry of Complexes with N -Alkylated Amino Acids. v. Crystal Structure, Molecular Mechanics Calculations and Conformational Analysis of Bis( L-N,N -Diethyl-α-Alaninato)Aquacopper(II).

Published in:

Journal of Coordination Chemistry, 1991, v. 24, n. 4, p. 291, doi. 10.1080/00958979109407889

By:

Kaitner, B.;
Paulić, N.;
Raos, N.

Publication type:

Article

Synthesis, crystal structure, DFT calculations, molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex.

Published in:

Research on Chemical Intermediates, 2020, v. 46, n. 9, p. 4155, doi. 10.1007/s11164-020-04198-5

By:

Akhtar, Muhammad Nadeem;
AlDamen, Murad A.;
Zierkiewicz, Wiktor;
Michalczyk, Mariusz;
Khalid, Muhammad;
Idrisi, Mantasha;
Shahid, M.

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

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

How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 22, p. N.PAG, doi. 10.1002/qua.25758

By:

Goli, Mohammad;
Jalili, Seifollah

Publication type:

Article

Theoretical thermodynamic study of the adenine-thymine tautomeric equilibrium: Electronic structure calculations and steered molecular dynamic simulations.

Published in:

International Journal of Quantum Chemistry, 2017, v. 117, n. 20, p. n/a, doi. 10.1002/qua.25429

By:

Tolosa, Santiago;
Sansón, Jorge Antonio;
Hidalgo, Antonio

Publication type:

Article

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 11, p. 1, doi. 10.1007/s00894-020-04571-6

By:

Maia, Julio Daniel Carvalho;
dos Anjos Formiga Cabral, Lucidio;
Rocha, Gerd Bruno

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

Molecular structure and electronic spectrum of taspine: Semiempirical calculations.

Published in:

Journal of Heterocyclic Chemistry, 1999, v. 36, n. 4, p. 1091, doi. 10.1002/jhet.5570360443

By:

Sato, Tsuguo;
Kataoka, Masahiro

Publication type:

Article

Molecular structure and electronic spectrum of ellagic acid: Semiempirical molecular orbital calculations.

Published in:

Journal of Heterocyclic Chemistry, 1997, v. 34, n. 2, p. 665, doi. 10.1002/jhet.5570340253

By:

Sato, Tsuguo;
Kataoka, Masahiro

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

Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors.

Published in:

Molecules, 2020, v. 25, n. 2, p. 264, doi. 10.3390/molecules25020264

By:

Araujo, Sheila C.;
Maltarollo, Vinicius G.;
Almeida, Michell O.;
Ferreira, Leonardo L. G.;
Andricopulo, Adriano D.;
Honorio, Kathia M.;
Costa, Giosuè

Publication type:

Article

Theoretical Calculation of Molecular Structure, Vibrational Spectra, and Molecular Electrostatic Potential of Metolazone.

Published in:

Journal of Applied Spectroscopy, 2016, v. 83, n. 1, p. 12, doi. 10.1007/s10812-016-0235-z

By:

Boopathi, M.;
Udhayakala, P.;
Rajendiran, T.;
Gunasekaran, S.

Publication type:

Article

Calculation of the IR Spectrum and the Molecular Structure of β-Carotene.

Published in:

Journal of Applied Spectroscopy, 2005, v. 72, n. 2, p. 164, doi. 10.1007/s10812-005-0049-x

By:

Berezin, K. V.;
Nechaev, V. V.

Publication type:

Article

Application of molecular models to electronic structure calculations of defects in oxide crystals.

Published in:

Physica Status Solidi (B), 1986, v. 135, n. 2, p. 669, doi. 10.1002/pssb.2221350226

By:

Geisser, Christa;
Shluger, A.

Publication type:

Article

Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine.

Published in:

Journal of Chemistry, 2022, p. 1, doi. 10.1155/2022/7270094

By:

Metwaly, Ahmed M.;
Elwan, Alaa;
El-Attar, Abdul-Aziz M. M.;
Al-Rashood, Sara T.;
Eissa, Ibrahim H.

Publication type:

Article

COMPUTATIONAL DETAILS OF MOLECULAR STRUCTURE, SPECTROSCOPIC PROPERTIES, DFT CALCULATIONS AND MOLECULAR DOCKING STUDY OF SOME 1,4-DISUBSTITUTED-1,2,3-TRIAZOLE DERIVATIVES DERIVED FROM 4-AMINOBENZEN SULFONIC ACID.

Published in:

Bulletin of the Chemical Society of Ethiopia, 2025, v. 39, n. 3, p. 585, doi. 10.4314/bcse.v39i3.15

By:

Kadhim Mazyed, Hawraa Abdul;
Imran, Noor Hameed;
Mohammed, Shaymaa Adil;
Munahi, Murad G.;
Nahi, Riyadh J.

Publication type:

Article

Molecular orbital calculations and quantitative structure-activity relationships for some polyaromatic hydrocarbons

Published in:

Xenobiotica, 1987, v. 17, n. 11, p. 1351, doi. 10.3109/00498258709047165

By:

Lewis, D. F. V.

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

A Computational Study on Closed‐Shell Molecular Hexafluorides MF6 (M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6 Molecule.

Published in:

ChemPhysChem, 2023, v. 24, n. 9, p. 1, doi. 10.1002/cphc.202200903

By:

Graubner, Tim;
Karttunen, Antti J.;
Kraus, Florian

Publication type:

Article

Application of ab-initio molecular electronic structure calculations of radiolytic and hydrolytic stabilities of prospective extractants.

Published in:

Journal of Radioanalytical & Nuclear Chemistry, 2015, v. 304, n. 1, p. 227, doi. 10.1007/s10967-014-3600-5

By:

Koubský, Tomáš;
Kalvoda, Ladislav

Publication type:

Article

Quantum Chemical Determination of the Molecular Structure of 1,2,4-Triazole and the Calculation of its Infrared Spectrum.

Published in:

Journal of Structural Chemistry, 2020, v. 61, n. 4, p. 510, doi. 10.1134/S0022476620040022

By:

Abdulov, Kh. Sh.;
Mulloev, N. U.;
Tabarov, S. Kh.;
Khodiev, M. Kh.

Publication type:

Article

DFT Calculation, Molecular Docking, Biological Activity, and Crystal Structure of (E)-2-((4-tert-Butylbenzylimino)Methyl)-4-Methoxy-Phenol.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 1, p. 32, doi. 10.1134/S0022476619010050

By:

Zeyrek, C. T.;
Tümer, Y.;
Kiraz, A.;
Demir, N.;
Yapar, G.;
Boyacioğlu, B.;
Yıldız, M.;
Ünver, H.;
Elmali, A.

Publication type:

Article

Molecular Structure, Vibrational Analysis, Hyperpolarizability and NBO Analysis of 3-Methyl-Picolinic Acid Using SQM Calculations.

Published in:

Journal of Structural Chemistry, 2018, v. 59, n. 5, p. 1022, doi. 10.1134/S0022476618050037

By:

Ramesh, G.;
Prashanth, J.;
Laxman Naik, J.;
Venkatram Reddy, B.

Publication type:

Article