Works matching Geometry of molecules

Results: 1633

How Do Small Differences in Geometries Affect Electrostatic Potentials of High-Energy Molecules? Critical News from Critical Points.

Published in:

Crystals (2073-4352), 2022, v. 12, n. 10, p. 1455, doi. 10.3390/cryst12101455

By:

Kretić, Danijela S.;
Medaković, Vesna B.;
Veljković, Dušan Ž.

Publication type:

Article

Geometry design of tethered small-molecule acceptor enables highly stable and efficient polymer solar cells.

Published in:

Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-38673-5

By:

Bai, Yang;
Zhang, Ze;
Zhou, Qiuju;
Geng, Hua;
Chen, Qi;
Kim, Seoyoung;
Zhang, Rui;
Zhang, Cen;
Chang, Bowen;
Li, Shangyu;
Fu, Hongyuan;
Xue, Lingwei;
Wang, Haiqiao;
Li, Wenbin;
Chen, Weihua;
Gao, Mengyuan;
Ye, Long;
Zhou, Yuanyuan;
Ouyang, Yanni;
Zhang, Chunfeng

Publication type:

Article

A Quantitative Mean-Field Theory of the Hydrophobic Effect of Neutral and Charged Molecules of Arbitrary Geometry.

Published in:

Journal of Experimental & Theoretical Physics, 2005, v. 101, n. 5, p. 962, doi. 10.1134/1.2149075

By:

Sitnikov, G. V.;
Nechaev, S. K.;
Taran, M. D.

Publication type:

Article

Understanding adsorption geometry of organometallic molecules on graphite.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-97978-x

By:

Oh, Seungtaek;
Seo, Jungyoon;
Choi, Giheon;
Lee, Hwa Sung

Publication type:

Article

Molecular Geometries by the Extended- Hückel Molecular Orbital method II: Hydrocarbons and organic molecules containing O, N, and S.

Published in:

Helvetica Chimica Acta, 1993, v. 76, n. 2, p. 924, doi. 10.1002/hlca.19930760216

By:

Brändle, Martin;
Calzaferri, Gion

Publication type:

Article

Geometry-complete diffusion for 3D molecule generation and optimization.

Published in:

Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01233-z

By:

Morehead, Alex;
Cheng, Jianlin

Publication type:

Article

Small Deviations in Geometries Affect Detonation Velocities and Pressures of Nitroaromatic Molecules.

Published in:

Organics, 2025, v. 6, n. 2, p. 17, doi. 10.3390/org6020017

By:

Kretić, Danijela S.;
Maslarević, Marija I.;
Veljković, Dušan Ž.

Publication type:

Article

Reconstructing real-space geometries of polyatomic molecules undergoing strong field laser-induced Coulomb explosion.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01863-8

By:

Ashrafi-Belgabad, Aydin;
Karimi, Reza;
Monfared, Mohammad;
Tian, Kaili;
Parvin, Parviz;
Wales, Benji;
Bisson, Éric;
Beaulieu, Samuel;
Giguère, Mathieu;
Kieffer, Jean-Claude;
Lassonde, Philippe;
Légaré, François;
Ibrahim, Heide;
Sanderson, Joseph H.

Publication type:

Article

Reconstructing real-space geometries of polyatomic molecules undergoing strong field laser-induced Coulomb explosion.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01863-8

By:

Ashrafi-Belgabad, Aydin;
Karimi, Reza;
Monfared, Mohammad;
Tian, Kaili;
Parvin, Parviz;
Wales, Benji;
Bisson, Éric;
Beaulieu, Samuel;
Giguère, Mathieu;
Kieffer, Jean-Claude;
Lassonde, Philippe;
Légaré, François;
Ibrahim, Heide;
Sanderson, Joseph H.

Publication type:

Article

Nonempirical Investigation of Equilibrium Geometry and Electronic Structure of Kynurenine and 3-Hydroxykynurenine Molecule.

Published in:

Russian Journal of Organic Chemistry, 2004, v. 40, n. 8, p. 1136, doi. 10.1023/B:RUJO.0000045894.44893.7a

By:

Sudarikov, Yu. L.;
Savvateeva-Popova, E. V.;
Popov, A. V.;
Riderer, P.;
Shchegolev, B.F.

Publication type:

Article

Near-field optical addressing of single molecules in coplanar geometry: a theoretical study.

Published in:

Journal of Microscopy, 2001, v. 202, n. 2, p. 307, doi. 10.1046/j.1365-2818.2001.00877.x

By:

Colas Des Francs, G.;
Girard, C.;
Weeber, J.-C.;
Dereux, A.

Publication type:

Article

Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2821, doi. 10.1007/s00894-012-1663-1

By:

Molt, Robert;
Bazanté, Alexandre;
Watson, Thomas;
Bartlett, Rodney

Publication type:

Article

Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three-Dimensional Geometry.

Published in:

Bulletin of the Korean Chemical Society, 2015, v. 36, n. 7, p. 1769, doi. 10.1002/bkcs.10334

By:

Kim, Yeonjoon;
Kim, Woo Youn

Publication type:

Article

WebMTA: A web-interface for ab initio geometry optimization of large molecules using molecular tailoring approach.

Published in:

Journal of Computational Chemistry, 2009, v. 30, n. 7, p. 1167, doi. 10.1002/jcc.21132

By:

KAVATHEKAR, RITWIK;
KHIRE, SUBODH;
Ganesh, V.;
RAHALKAR, ANUJA P.;
GADRE, SHRIDHAR R.

Publication type:

Article

4-Acetamidophenol Binding Mechanism with DNA by UV-Vis and FTIR Techniques Based on Binding Energy, LUMO and HOMO Orbitals and Geometry of Molecule.

Published in:

Zeitschrift für Physikalische Chemie, 2019, v. 233, n. 11, p. 1645, doi. 10.1515/zpch-2018-1340

By:

Habib, Aqsa;
Bhatti, Haq Nawaz;
Iqbal, Munawar;
Asim, Sadia;
Mansha, Asim

Publication type:

Article

Behaviour of density functional theory for electric response properties at distorted geometries of molecules.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1094-1

By:

Shedge, Sapana;
Joshi, Sayali;
Pal, Sourav

Publication type:

Article

Clustering Molecules at a Large Scale: Integrating Spectral Geometry with Deep Learning.

Published in:

Molecules, 2024, v. 29, n. 16, p. 3902, doi. 10.3390/molecules29163902

By:

Akgüller, Ömer;
Balcı, Mehmet Ali;
Cioca, Gabriela

Publication type:

Article

Geometry optimization of the cytosine molecules in a cytosine stack using the B3LYP crystal orbital method.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 1, p. 74, doi. 10.1002/qua.20679

By:

Szekeres, Zs.;
Bogár, F.;
Bartha, F.;
Ladik, J.

Publication type:

Article

Probing Interfacial Electronic Effects on Single‐Molecule Adsorption Geometry and Electron Transport at Atomically Flat Surfaces.

Published in:

Angewandte Chemie, 2021, v. 133, n. 28, p. 15580, doi. 10.1002/ange.202102587

By:

Yu, Zhou;
Xu, Yu‐Xing;
Su, Jun‐Qing;
Radjenovic, Petar M.;
Wang, Ya‐Hao;
Zheng, Ju‐Fang;
Teng, Botao;
Shao, Yong;
Zhou, Xiao‐Shun;
Li, Jian‐Feng

Publication type:

Article

Investigation of backbone dynamics and local geometry of bio-molecules using calculated NMR chemical shifts and anisotropies.

Published in:

Journal of Biomolecular NMR, 2019, v. 73, n. 12, p. 727, doi. 10.1007/s10858-019-00284-y

By:

Sternberg, Ulrich;
Witter, Raiker

Publication type:

Article

Alteration of cavity geometry by structural modification of clathrate host molecules.

Published in:

Nature, 1975, v. 256, n. 5515, p. 343, doi. 10.1038/256343a0

By:

MACNICOL, DAVID D.;
HARDY, ANDREW D. U.;
MCKENDRICK, JOSEPH J.

Publication type:

Article

INFLUENCE OF d-ORBITAL OCCUPANCY ON THE GEOMETRY OF PENTACOORDINATED MOLECULES.

Published in:

Phosphorus, Sulfur & Silicon & the Related Elements, 1995, v. 98, n. 1-4, p. 387, doi. 10.1080/10426509508036963

By:

Holmes, Robert R.

Publication type:

Article

GEOMETRY OPTIMIZATION AND VIBRATIONAL FREQUENCIES OF TETRACENE MOLECULE IN GAS PHASE AND IN METHANOL BASED ON DENSITY FUNTIONAL THEORY AND RESTRICTED HARTREE-FOCK.

Published in:

Bayero Journal of Pure & Applied Sciences, 2017, v. 10, n. 1, p. 18, doi. 10.4314/bajopas.v10i1.3

By:

Gidado, A. S.;
Maigari, Abubakar;
Galadanci, G. S. M.

Publication type:

Article

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory.

Published in:

Molecular Physics, 2002, v. 100, n. 1, p. 57, doi. 10.1080/00268970110088884

By:

Pulay, P.

Publication type:

Article

Ab initio calculation of quadrupole moments of CO2 and N2 molecules as functions of nuclear geometry.

Published in:

Molecular Physics, 1996, v. 89, n. 3, p. 753, doi. 10.1080/00268979609482505

By:

Gianturco, F. A.;
Schneider, F.

Publication type:

Article

Lowdin correlation energy density of the inhomogeneous electron liquid in some closed-shell molecules at equilibrium geometry.

Published in:

Physics & Chemistry of Liquids, 2008, v. 46, n. 5, p. 484, doi. 10.1080/00319100701790069

By:

Grassi, A.;
Lombardo, G.M.;
Angilella, G.G.N.;
Forte, G.;
March, N.H.;
Van Alsenoy, C.;
Pucci, R.

Publication type:

Article

An (n) framework for internal coordinate molecular dynamics applicable to molecules with arbitrary constraints and geometries.

Published in:

Molecular Simulation, 2020, v. 46, n. 5, p. 362, doi. 10.1080/08927022.2019.1706738

By:

Xu, Xiankun;
Xu, Ben;
Li, Peiwen

Publication type:

Article

Conformational Features and Geometry of Molecules in Crystals of Bridging ortho,ortho-Bisphenols and Related Compounds: A Review.

Published in:

Crystallography Reports, 2005, v. 50, n. 4, p. 571, doi. 10.1134/1.1996731

By:

Chetkina, L. A.;
Belsky, V. K.

Publication type:

Article

A Comparative Study of DFT/B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60Cl6 Molecule.

Published in:

Adiyaman University Journal of Science & Technology / Adıyaman Üniversitesi Fen Bilimleri Dergisi, 2021, v. 11, n. 2, p. 456, doi. 10.37094/adyujsci.938050

By:

KARAKAŞ SARIKAYA, Ebru;
DERELİ, Ömer;
BAHÇELİ, Semiha

Publication type:

Article

Prediction of stable radon fluoride molecules and geometry optimization using first-principles calculations.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-29313-5

By:

Kang, Jaeeun;
Park, Ina;
Shim, Ji Hoon;
Kim, Duck Young;
Um, Wooyong

Publication type:

Article

Recent results on assigned and unassigned distance geometry with applications to protein molecules and nanostructures.

Published in:

Annals of Operations Research, 2018, v. 271, n. 1, p. 161, doi. 10.1007/s10479-018-2989-6

By:

Billinge, Simon J. L.;
Duxbury, Phillip M.;
Gonçalves, Douglas S.;
Lavor, Carlile;
Mucherino, Antonio

Publication type:

Article

Geometry optimization and electronic structures of molecules H3AXAH3.

Published in:

Chinese Journal of Chemistry, 1992, v. 10, n. 1, p. 1, doi. 10.1002/cjoc.19920100101

By:

Wang, Zhi-Zhong;
Shen, Er-Zhong

Publication type:

Article

Ab initio geometry optimization for large molecules.

Published in:

Journal of Computational Chemistry, 1997, v. 18, n. 12, p. 1473, doi. 10.1002/(SICI)1096-987X(199709)18:12<1473::AID-JCC5>3.0.CO;2-G

By:

Eckert, Frank;
Pulay, Peter;
Werner, Hans-Joachim

Publication type:

Article

Fast geometry optimization using a modified extended Hückel method: Results for molecules containing H, C, N, O, and F.

Published in:

Journal of Computational Chemistry, 1994, v. 15, n. 7, p. 733, doi. 10.1002/jcc.540150706

By:

Dixon, Steven L.;
Jurs, Peter C.

Publication type:

Article

Fast geometry optimizationin self-cosistent reaction field computations on solvated molecules.

Published in:

Journal of Computational Chemistry, 1992, v. 13, n. 6, p. 675, doi. 10.1002/jcc.540130602

By:

Rinaldi, Daniel;
Rivail, Jean-Louis;
Rguini, Noureddine

Publication type:

Article

Geometry of lidocaine-like molecules: 2. Crystal structures of 2-benzyl-2-(1-piperidinyl)-N-(2,6-dimethylphenyl) acetamide and its hydrochloride hemihydrate.

Published in:

Journal of Chemical Crystallography, 1999, v. 29, n. 6, p. 695, doi. 10.1023/A:1009527905172

By:

Główka, Marek;
Olczak, Andrzej

Publication type:

Article

Role of invariant water molecules in retaining the active site geometry of β-lactamase: a molecular dynamics simulation study.

Published in:

Molecular Simulation, 2011, v. 37, n. 15, p. 1234, doi. 10.1080/08927022.2011.590984

By:

Dileep, K. V.;
Tintu, I.;
Vinod, N. V.;
Saliha, P. P.;
Sadasivan, C.

Publication type:

Article

A QSAR study for 2-(4-aminophenyl)benzothiazoles: using DFT optimisation of geometry of molecules.

Published in:

Molecular Simulation, 2011, v. 37, n. 1, p. 62, doi. 10.1080/08927022.2010.520133

By:

Hilal, Rifaat;
Elroby, Shabaan A. K.

Publication type:

Article

Electron transport through single alkane molecules with different contact geometries on gold.

Published in:

Physica Status Solidi (B), 2006, v. 243, n. 9, p. 2021, doi. 10.1002/pssb.200666804

By:

Lee, Myeong H.;
Speyer, Gil;
Sankey, Otto F.

Publication type:

Article

Probing Interfacial Electronic Effects on Single‐Molecule Adsorption Geometry and Electron Transport at Atomically Flat Surfaces.

Published in:

Angewandte Chemie International Edition, 2021, v. 60, n. 28, p. 15452, doi. 10.1002/anie.202102587

By:

Yu, Zhou;
Xu, Yu‐Xing;
Su, Jun‐Qing;
Radjenovic, Petar M.;
Wang, Ya‐Hao;
Zheng, Ju‐Fang;
Teng, Botao;
Shao, Yong;
Zhou, Xiao‐Shun;
Li, Jian‐Feng

Publication type:

Article

Die räumliche Struktur organischer Moleküle. Von Ch. Price. Taschentext Band 10, 38 Abb. und 18 Tab. X. Titel der Originalausgabe: Geometry of Molecules. Übersetzt aus dem Amerikanischen von Doris Wurmb, Heidelberg. Verlag Chemie · Physik Verlag, Weinheim 1973. Preis: DM 12,80

Published in:

Archiv der Pharmazie, 1974, v. 307, n. 2, p. 159, doi. 10.1002/ardp.19743070219

By:

Auterhoff, Gert

Publication type:

Article

Calculation of the vibronic transition moment when the geometries of the combining states of the molecules are significantly different.

Published in:

Journal of Applied Spectroscopy, 2006, v. 73, n. 3, p. 323, doi. 10.1007/s10812-006-0078-0

By:

Gribov, L. A.

Publication type:

Article

Study of geometry and electronic structure of molecules, cation-radicals, and anion-radicals of nitromethane, dimethylnitramine, and ethyl nitrate.

Published in:

Russian Journal of General Chemistry, 2013, v. 83, n. 10, p. 1823, doi. 10.1134/S107036321310006X

By:

Tsyshevsky, R. V.;
Nguen Van, B.;
Shamov, A. G.;
Khrapovskii, G. M.

Publication type:

Article

Theoretic analysis of non-relativistic equation with the Varshni-Eckart potential model in cosmic string topological defects geometry and external fields for the selected diatomic molecules.

Published in:

Molecular Physics, 2024, v. 122, n. 3, p. 1, doi. 10.1080/00268976.2023.2249140

By:

William, Eddy S.;
Inyang, Samuel O.;
Ekerenam, Okpo O.;
Inyang, Etido P.;
Okon, Ituen B.;
Okorie, U. S.;
Ita, Benedict I.;
Akpan, Ita O.;
Ikot, A. N.

Publication type:

Article

Geometry optimization of molecules within an LCGTO local-density functional approach.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, p. 851, doi. 10.1002/qua.560382483

By:

Mintmire, J. W.

Publication type:

Article

Geometry optimization of molecules within an.

Published in:

International Journal of Quantum Chemistry, 1990, v. 38, p. 851, doi. 10.1002/qua.560382483

By:

Mintmire, J. W.

Publication type:

Article

Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic corrections.

Published in:

International Journal of Quantum Chemistry, 1981, v. 19, n. 4, p. 585, doi. 10.1002/qua.560190412

By:

Beran, S.;
Slanina, Z.;
Zidarov, D. C.

Publication type:

Article

Geometry of ammonia molecule in the lowest triplet state estimated theoretically.

Published in:

International Journal of Quantum Chemistry, 1979, v. 16, n. 2, p. 261, doi. 10.1002/qua.560160207

By:

Jeziorek, Danuta;
Żurawski, Bronislaw

Publication type:

Article

Automatic geometry optimization for molecules with d orbitals. I. General analytic formulas for derivatives of slater orbitals.

Published in:

International Journal of Quantum Chemistry, 1978, v. 13, n. 2, p. 227, doi. 10.1002/qua.560130208

By:

Beran, S.;
Slanina, Z.;
Zidarov, D. C.

Publication type:

Article

A floating spherical gaussian orbital model of molecular structure. XII. Analysis of energy terms affecting the geometry of the water molecule.

Published in:

International Journal of Quantum Chemistry, 1973, v. 7, n. 1, p. 51, doi. 10.1002/qua.560070107

By:

Afzal, M.;
Frost, A. A.

Publication type:

Article