Works matching Molecular orbitals

Results: 5000

Localized molecular orbitals in the Hückel model of perturbed alternant hydrocarbons and their relation to the charge–bond order matrix.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 3, p. 232, doi. 10.1002/qua.20689

By:

Gineityte, V.

Publication type:

Article

An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 1, p. 1, doi. 10.1007/s00894-018-3880-8

By:

Stewart, James J. P.

Publication type:

Article

A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 328, doi. 10.1007/s00214-003-0477-8

By:

Sorakubo, Kazushi;
Yanai, Takeshi;
Nakayama, Kenichi;
Kamiya, Muneaki;
Nakano, Haruyuki;
Hirao, Kimihiko

Publication type:

Article

Tailoring approach for obtaining molecular orbitals of large systems.

Published in:

Journal of Chemical Sciences, 2012, v. 124, n. 1, p. 149, doi. 10.1007/s12039-011-0202-4

By:

RAHALKAR, ANUJA;
GADRE, SHRIDHAR

Publication type:

Article

Taking into account universal intermolecular interactions by the Hückel molecular orbital method.

Published in:

Journal of Applied Spectroscopy, 2006, v. 73, n. 5, p. 748, doi. 10.1007/s10812-006-0149-2

By:

Krivul’ko, K. F.;
Klishchenko, A. P.

Publication type:

Article

X‐ray molecular orbital analysis. II. Application to diformohydrazide, (NHCHO)2.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2021, v. 77, n. 6, p. 593, doi. 10.1107/S2053273321006495

By:

Tanaka, Kiyoaki;
Wasada-Tsutsui, Yuko

Publication type:

Article

X‐ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2018, v. 74, n. 4, p. 345, doi. 10.1107/S2053273318005478

By:

Tanaka, Kiyoaki

Publication type:

Article

A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital-valence bond method.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 254, doi. 10.1007/s00214-004-0585-0

By:

Genoni, Alessandro;
Sironi, Maurizio

Publication type:

Article

Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2677, doi. 10.1002/qua.22069

By:

Ishimoto, Takayoshi;
Tachikawa, Masanori;
Nagashima, Umpei

Publication type:

Article

Length-dependence of electron transfer coupling matrix in polyene wires: Ab initio molecular orbital theory study.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 6, p. 1302, doi. 10.1002/qua.21927

By:

Mallick, Govind;
Karna, Shashi P.;
He, Haiying;
Pandey, Ravindra

Publication type:

Article

Theoretical investigation of isotope effects: The any-particle molecular orbital code.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1742, doi. 10.1002/qua.21584

By:

González, Sergio A.;
Aguirre, Néstor F.;
Reyes, Andrés

Publication type:

Article

基于分子轨道特征苏氨酸分子体系的电子激发类型.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2020, v. 58, n. 6, p. 1479, doi. 10.13413/j.cnki.jdxblxb.2020077

By:

鲍捷;
欧仁侠;
祝颖

Publication type:

Article

Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method.

Published in:

Molecular Informatics, 2015, v. 34, n. 2/3, p. 97, doi. 10.1002/minf.201400108

By:

Simoncini, David;
Nakata, Hiroya;
Ogata, Koji;
Nakamura, Shinichiro;
Zhang, Kam YJ

Publication type:

Article

Molecular Orbital Based Design Guideline for Hypergolic Ionic Liquids.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 1, p. 144, doi. 10.1002/prep.201400087

By:

Sengupta, Debasis;
Vaghjiani, Ghanshyam L.

Publication type:

Article

Molecular‐Orbital Delocalization Enhances Charge Transfer in π‐Conjugated Organic Semiconductors.

Published in:

Angewandte Chemie, 2023, v. 135, n. 34, p. 1, doi. 10.1002/ange.202306709

By:

Guo, Shuang;
Park, Yeonju;
Park, Eungyeong;
Jin, Sila;
Chen, Lei;
Jung, Young Mee

Publication type:

Article

Computational Study of Structural, Molecular Orbitals, Optical and Thermodynamic Parameters of Thiophene Sulfonamide Derivatives.

Published in:

Crystals (2073-4352), 2021, v. 11, n. 2, p. 211, doi. 10.3390/cryst11020211

By:

Mubarik, Adeel;
Rasool, Nasir;
Hashmi, Muhammad Ali;
Mansha, Asim;
Zubair, Muhammad;
Shaik, Mohammed Rafi;
Sharaf, Mohammed A.F.;
Awwad, Emad Mahrous;
Abdelgawad, Abdelatty;
Klapötke, Thomas M.;
Novikov, Alexander S.

Publication type:

Article

Extending Libraries of Extremely Localized Molecular Orbitals to Metal Organic Frameworks: A Preliminary Investigation.

Published in:

Crystals (2073-4352), 2021, v. 11, n. 2, p. 207, doi. 10.3390/cryst11020207

By:

Wieduwilt, Erna K.;
Macetti, Giovanni;
Scatena, Rebecca;
Macchi, Piero;
Genoni, Alessandro;
Shimon, Linda J. W.

Publication type:

Article

Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction.

Published in:

Crystals (2073-4352), 2020, v. 10, n. 11, p. 998, doi. 10.3390/cryst10110998

By:

Kitou, Shunsuke;
Hosogi, Yuto;
Kitaura, Ryo;
Naito, Toshio;
Nakamura, Toshikazu;
Sawa, Hiroshi

Publication type:

Article

Conformational analysis of methylphenidate: comparison of molecular orbital and molecular mechanics methods.

Published in:

Journal of Computer-Aided Molecular Design, 2004, v. 18, n. 11, p. 719, doi. 10.1007/s10822-004-7610-1

By:

Gilbert, Kathleen;
Skawinski, William;
Misra, Milind;
Paris, Kristina;
Naik, Neelam;
Buono, Ronald;
Deutsch, Howard;
Venanzi, Carol

Publication type:

Article

Theoretical study of the SN2 reaction of Cl-(H2O)+CH3Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 154, doi. 10.1007/s00214-003-0519-2

By:

Mo, Sung J.;
Vreven, Thom;
Mennucci, Benedetta;
Morokuma, Keiji;
Tomasi, Jacopo

Publication type:

Article

Generalized Christoffel–Darboux formulae and the frontier Kohn–Sham molecular orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 4, p. 267, doi. 10.1007/s00214-003-0446-2

By:

Ayers, Paul W.

Publication type:

Article

X‐ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, v. 77, n. 5, p. 695, doi. 10.1107/S2052520621008477

By:

Macetti, Giovanni;
Macchi, Piero;
Genoni, Alessandro

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

Structure characterization of terazosin drug using mass spectrometry and thermal analyses techniques in comparison with semi-empirical molecular orbital (MO) calculations.

Published in:

Journal of Thermal Analysis & Calorimetry, 2015, v. 120, n. 1, p. 1061, doi. 10.1007/s10973-015-4462-y

By:

Zayed, M.;
Fahmey, M.;
El-Desawy, M.;
Farrag, Y.

Publication type:

Article

Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 8, p. 827, doi. 10.1002/jcc.20213

By:

Genoni, Alessandro;
Fornili, Arianna;
Sironi, Maurizio

Publication type:

Article

Frontispiece: Distinct Helical Molecular Orbitals through Conformational Lock.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 72, p. 1, doi. 10.1002/chem.202087263

By:

Ozcelik, Ani;
Aranda, Daniel;
Gil‐Guerrero, Sara;
Pola‐Otero, Xaquín A.;
Talavera, Maria;
Wang, Liangxuan;
Behera, Santosh Kumar;
Gierschner, Johannes;
Peña‐Gallego, Ángeles;
Santoro, Fabrizio;
Pereira‐Cameselle, Raquel;
Alonso‐Gómez, J. Lorenzo

Publication type:

Article

Distinct Helical Molecular Orbitals through Conformational Lock**.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 72, p. 17342, doi. 10.1002/chem.202002561

By:

Ozcelik, Ani;
Aranda, Daniel;
Gil‐Guerrero, Sara;
Pola‐Otero, Xaquín A.;
Talavera, Maria;
Wang, Liangxuan;
Behera, Santosh Kumar;
Gierschner, Johannes;
Peña‐Gallego, Ángeles;
Santoro, Fabrizio;
Pereira‐Cameselle, Raquel;
Alonso‐Gómez, J. Lorenzo

Publication type:

Article

Diabatization by Localization in the Framework of Configuration Interaction Based on Floating Occupation Molecular Orbitals (FOMO−CI).

Published in:

ChemPhotoChem, 2019, v. 3, n. 9, p. 933, doi. 10.1002/cptc.201900056

By:

Accomasso, Davide;
Persico, Maurizio;
Granucci, Giovanni

Publication type:

Article

Fragment Molecular Orbital Method: Application to Protein-Ligand Binding.

Published in:

Interdisciplinary Bio Central, 2010, n. 2, p. 1, doi. 10.4051/ibc.2010.2.2.0006

By:

Watanabe, Hirofumi;
Tanaka, Shigenori

Publication type:

Article

Frontier Molecular Orbital Energies as Descriptors for Prediction of Antiglycating Activity of N-Hydroxybenzoyl-Substituted Thymine and Uracil**.

Published in:

Pharmaceutical Chemistry Journal, 2021, v. 55, n. 7, p. 648, doi. 10.1007/s11094-021-02474-1

By:

Litvinov, R. A.;
Vasil'ev, P. M.;
Brel', A. K.;
Lisina, S. V.

Publication type:

Article

KINETIC ENERGY FUNCTIONALS:: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2010, v. 24, n. 25/26, p. 5139, doi. 10.1142/S0217979210057274

By:

KARASIEV, VALENTIN V.;
LOPEZ, XABIER;
UGALDE, JESUS M.;
LUDEÑA, EDUARDO V.

Publication type:

Article

The Rotational Barrier in Ethane: A Molecular Orbital Study.

Published in:

Molecules, 2012, v. 17, n. 4, p. 4661, doi. 10.3390/molecules17044661

By:

Quijano-Quiñones, Ramiro F.;
Quesadas-Rojas, Mariana;
Cuevas, Gabriel;
Mena-Rejón, Gonzalo J.

Publication type:

Article

Extremely localized molecular orbitals: theory and applications.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 685, doi. 10.1007/s00214-006-0200-7

By:

Sironi, Maurizio;
Genoni, Alessandro;
Civera, Monica;
Pieraccini, Stefano;
Ghitti, Michela

Publication type:

Article

Determination of extremely localized molecular orbitals in the framework of density functional theory.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 112, n. 4, p. 247, doi. 10.1007/s00214-004-0584-1

By:

Burresi, Emiliano;
Sironi, Maurizio

Publication type:

Article

Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems.

Published in:

Molecules, 2023, v. 28, n. 1, p. 136, doi. 10.3390/molecules28010136

By:

Macetti, Giovanni;
Genoni, Alessandro

Publication type:

Article

Thermal Analysis Investigation of Dapoxetine and Vardenafil Hydrochlorides using Molecular Orbital Calculations.

Published in:

Advanced Pharmaceutical Bulletin, 2015, v. 5, n. 4, p. 523, doi. 10.15171/apb.2015.071

By:

Attia, Ali Kamal;
Souaya, Eglal R.;
Soliman, Ethar A.

Publication type:

Article

Nature of the Ru−NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis.

Published in:

ChemistryOpen, 2017, v. 6, n. 3, p. 410, doi. 10.1002/open.201700028

By:

OrENha, RENato P.;
Rocha, Marcus V. J.;
Poater, Jordi;
Galembeck, Sérgio E.;
Bickelhaupt, F. Matthias

Publication type:

Article

Theoretical investigation on the geometric, spectroscopic, nonlinear optical parameter, and frontier molecular orbital of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one by DFT/ab initio calculations.

Published in:

Canadian Journal of Chemistry, 2013, v. 91, n. 12, p. 1225, doi. 10.1139/cjc-2013-0361

By:

Li, Xiao-Hong;
Zhang, Rui-Zhou;
Zhang, Xian-Zhou

Publication type:

Article

Diagnostics of molecular orbital quality.

Published in:

Canadian Journal of Chemistry, 2010, v. 88, n. 8, p. 754, doi. 10.1139/V10-039

By:

Jia Deng;
Gilbert, Andrew T. B.;
Gill, Peter M. W.

Publication type:

Article

Erratum: Molecular Orbital Based Design Guideline for Hypergolic Ionic Liquids.

Published in:

Propellants, Explosives, Pyrotechnics, 2015, v. 40, n. 5, p. 625, doi. 10.1002/prep.201580541

By:

Sengupta, Debasis;
Vaghjiani, Ghanshyam L.

Publication type:

Article

Accurate molecular recognition from the lowest unoccupied molecular orbital.

Published in:

Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-77605-1

By:

Zhou, Xuehua;
Yang, Shingxing;
Han, Chao

Publication type:

Article

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal.

Published in:

Crystals (2073-4352), 2021, v. 11, n. 9, p. 1070, doi. 10.3390/cryst11091070

By:

Waqas Alam, Mir;
Farhan, Mohd;
Souayeh, Basma;
Aamir, Muhammad;
Khan, Muhammad Shuaib

Publication type:

Article

Molecular Orbital Calculation of Lead-Free Perovskite Compounds for Efficient Use of Alkaline and Alkaline Earth Metals.

Published in:

Crystals (2073-4352), 2020, v. 10, n. 11, p. 956, doi. 10.3390/cryst10110956

By:

Takesue, Naohisa;
Saito, Jun-ichi

Publication type:

Article

Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 7, p. N.PAG, doi. 10.1007/s00894-019-4087-3

By:

Anan, Ryo;
Nakamura, Toshiya;
Shimamura, Kanako;
Matsushita, Yuki;
Ohyama, Tatsuya;
Kurita, Noriyuki

Publication type:

Article

What is semiempirical molecular orbital theory approximating?

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. N.PAG, doi. 10.1007/s00894-019-4005-8

By:

Margraf, Johannes T.;
Dral, Pavlo O.

Publication type:

Article

Urea's Effect on the Ribonuclease A Catalytic Efficiency: A Kinetic, H NMR and Molecular Orbital Study.

Published in:

Protein Journal, 2013, v. 32, n. 2, p. 118, doi. 10.1007/s10930-013-9468-3

By:

Almarza, Jorge;
Rincón, Luis;
Bahsas, Alí;
Pinto, María;
Brito, Francisco

Publication type:

Article

Synthesis and Properties of Azoles and Their Derivatives. 54. The Regioselectivity of [2+3] Cycloaddition Of C,C,N-Triphenyl- and Z-C,N-Diphenylnitrones With β- and α-Substituted Nitroethylenes in Light of Frontier Molecular Orbital Theory.

Published in:

Chemistry of Heterocyclic Compounds, 2004, v. 40, n. 2, p. 206, doi. 10.1023/B:COHC.0000027892.68786.a5

By:

Jasinski, R.;
Ciezkowska, A.;
Lyubimtsev, A.;
Baranski, A.

Publication type:

Article

Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations.

Published in:

Antibiotics (2079-6382), 2020, v. 9, n. 12, p. 846, doi. 10.3390/antibiotics9120846

By:

Yamamoto, Shohei;
Saito, Ryosuke;
Nakamura, Shunya;
Sogawa, Haruki;
Karpov, Pavel;
Shulga, Sergey;
Blume, Yaroslav;
Kurita, Noriyuki

Publication type:

Article

Isotope effect in dihydrogen-bonded systems: application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory.

Published in:

Molecular Physics, 2007, v. 105, n. 19-22, p. 2649, doi. 10.1080/00268970701618416

By:

Nakai, Hiromi;
Ikabata, Yasuhiro;
Tsukamoto, Yasuhiro;
Imamura, Yutaka;
Miyamoto, Kaito;
Hoshino, Minoru

Publication type:

Article

Leveraging the Fragment Molecular Orbital and MM-GBSA Methods in Virtual Screening for the Discovery of Novel Non-Covalent Inhibitors Targeting the TEAD Lipid Binding Pocket.

Published in:

International Journal of Molecular Sciences, 2024, v. 25, n. 10, p. 5358, doi. 10.3390/ijms25105358

By:

Kim, Jongwan;
Jin, Haiyan;
Kim, Jinhyuk;
Cho, Seon Yeon;
Moon, Sungho;
Wang, Jianmin;
Mao, Jiashun;
No, Kyoung Tai

Publication type:

Article