Works matching Quantum Mechanics Of Molecules

Results: 105

Introductory quantum mechanics with MATLAB® for atoms, molecules, clusters and nanocrystals: J. R. Chelikowsky, Weinheim, Wiley-VCH Verlag GmbH & Co. KGaA, 2018, 224 pp., £70.00 (paperback), ISBN: 9783527409266. Scope: handbook. Level: advanced undergraduate, postgraduate, researcher, teacher, scientist, engineers

Published in:

2019

By:

Resnick, Andrew

Publication type:

Book Review

Special Issue on "The Application of Quantum Mechanics in Reactivity of Molecules".

Published in:

2021

By:

Sousa, Sérgio F.

Publication type:

Editorial

Science Academies' Refresher Course on Applications of Quantum Mechanics: Atoms, Molecules and Radiation.

Published in:: Resonance: Journal of Science Education, 2015, v. 20, n. 11, p. 1076, doi. 10.1007/s12045-015-0276-2
Publication type:: Article

Refresher course in applications of quantum mechanics to 'Atoms, Molecules and Radiation'.

Published in:: Resonance: Journal of Science Education, 2014, v. 19, n. 7, p. 660, doi. 10.1007/s12045-014-0071-5
Publication type:: Article

Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.

Published in:

Journal of Computational Chemistry, 1999, v. 20, n. 10, p. 1028, doi. 10.1002/(SICI)1096-987X(19990730)20:10<1028::AID-JCC5>3.0.CO;2-7

By:

Cummins, Peter L.;
Gready, Jill E.

Publication type:

Article

Book Review: The Theory of Molecular Spectroscopy. Vol. 1. The Quantum Mechanics and Group Theory of Vibrating and Rotating Molecules. By C. J. H. Schutte.

Published in:

Angewandte Chemie International Edition, 1976, v. 15, n. 10, p. 635, doi. 10.1002/anie.197606351

By:

Moormann, Rainer

Publication type:

Article

Two-step emergence: the quantum theory of atoms in molecules as a bridge between quantum mechanics and molecular chemistry.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 1, p. 107, doi. 10.1007/s10698-020-09352-w

By:

Matta, Chérif F.;
Lombardi, Olimpia;
Jaimes Arriaga, Jesús

Publication type:

Article

Predicting the Metabolic Sites by Flavin-Containing Monooxygenase on Drug Molecules Using SVM Classification on Computed Quantum Mechanics and Circular Fingerprints Molecular Descriptors.

Published in:

PLoS ONE, 2017, v. 12, n. 1, p. 1, doi. 10.1371/journal.pone.0169910

By:

Fu, Chien-wei;
Lin, Thy-Hou

Publication type:

Article

Pharmacoscreening, molecular dynamics, and quantum mechanics of inermin from Panax ginseng: a crucial molecule inhibiting exosomal protein target associated with coronary artery disease progression.

Published in:

PeerJ, 2023, p. 1, doi. 10.7717/peerj.16481

By:

V., Janakiraman;
M., Sudhan;
Wani, Abubakar;
Ahmad, Sheikh F.;
Nadeem, Ahmed;
Sharma, Ashutosh;
Ahmed, Shiek S. S. J.

Publication type:

Article

A new approach to the quantum mechanics of atoms and small molecules.

Published in:

International Journal of Quantum Chemistry, 1989, v. 36, p. 159, doi. 10.1002/qua.560360820

By:

Avery, John;
Antonsen, Frank

Publication type:

Article

Quantum Mechanics and Chemistry: The Relevance of Nonlocality and Entanglement for Molecules ( The 2nd Workshop on Entanglement and Decoherence of Complex Quantum Systems, Erwin Schrödinger Institute, Vienna, September 57, 2003. The workshop took place within the frame of the EU network QUACS (Quantum Complex Systems).)

Published in:

Angewandte Chemie International Edition, 2004, v. 43, n. 2, p. 144, doi. 10.1002/anie.200320079

By:

Aris Chatzidimitriou-Dreismann;
Markus Arndt

Publication type:

Article

On the Correspondence Between Classical and Quantum Mechanics in Defining Atoms and Molecules in Condensed Systems.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2001, v. 15, n. 18, p. 2485, doi. 10.1142/S0217979201006586

By:

Site, L. Delle

Publication type:

Article

Evaluation of binding and antagonism/downregulation of brilanestrant molecule in estrogen receptor-α via quantum mechanics/molecular mechanics, molecular dynamics and binding free energy calculations.

Published in:

Journal of Biomolecular Structure & Dynamics, 2020, v. 38, n. 1, p. 219, doi. 10.1080/07391102.2019.1574605

By:

Chinnasamy, Kalaiarasi;
Saravanan, Manjula;
Poomani, Kumaradhas

Publication type:

Article

Solutions of Two-dimensional Schrodinger Equation in Symmetries of Extended Quantum Mechanics for the Modified Pseudoharmonic Potential: an Application to Some Diatomic Molecules.

Published in:

Journal of Nano- & Electronic Physics, 2019, v. 11, n. 4, p. 1, doi. 10.21272/jnep.11(4).04013

By:

Maireche, Abdelmadjid

Publication type:

Article

QSPR for Log P using molecules without oxygen and nitrogen and quantum mechanics descriptors.

Published in:

Journal of the Iranian Chemical Society, 2015, v. 12, n. 2, p. 359, doi. 10.1007/s13738-014-0490-y

By:

Tarko, Laszlo

Publication type:

Article

The role of idealisations in describing an isolated molecule.

Published in:

Foundations of Chemistry, 2020, v. 22, n. 1, p. 15, doi. 10.1007/s10698-019-09342-7

By:

Seifert, Vanessa A.

Publication type:

Article

Interaction of hydrogen peroxide molecules with non-specific DNA recognition sites.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 1, p. 1, doi. 10.1140/epjd/s10053-020-00009-z

By:

Piatnytskyi, D. V.;
Zdorevskyi, O. O.;
Volkov, S. N.

Publication type:

Article

New analysis of the Douglas-Herzberg system (A1Π- X1Σ+) in the CH+ ion radical.

Published in:

European Physical Journal D (EPJ D), 2006, v. 38, n. 3, p. 481, doi. 10.1140/epjd/e2006-00063-9

By:

Hakalla, R.;
Kępa, R.;
Szajna, W.;
Zachwieja, M.

Publication type:

Article

Estudio Mecanocuántico de la Superficie Externa de Zeolita LTA.

Published in:

Revista Colombiana de Física, 2008, v. 40, n. 1, p. 199

By:

Herrera, C.;
Blanco, C.

Publication type:

Article

Electron correlation: The many-body problem at the heart of chemistry.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 8, p. 1307, doi. 10.1002/jcc.20581

By:

Tew, David P.;
Klopper, Wim;
Helgaker, Trygve

Publication type:

Article

Ab initio quantum mechanics-based free energy perturbation method for calculating relative solvation free energies.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 491, doi. 10.1002/jcc.20510

By:

Reddy, M. Rami;
Singh, U. C.;
Erion, Mark D.

Publication type:

Article

Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization method.

Published in:

Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 396, doi. 10.1002/jcc.20344

By:

Vařeková, R. Svobodová;
Koča, J.

Publication type:

Article

Computing chain conformations.

Published in:

Tribology & Lubrication Technology, 2011, v. 67, n. 10, p. 88

By:

Tysoe, Wilfred T.;
Spencer, Nicholas D.

Publication type:

Article

Quantum Technology in Biological Systems.

Published in:: Innovation, 2010, v. 9, n. 2, p. 29
Publication type:: Article

Structural and Vibrational Properties of the CF3 XXCF3 ( X = O, S, Se, Te) Molecules.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2015, v. 641, n. 3/4, p. 586, doi. 10.1002/zaac.201400463

By:

Coronel, Angelina C.;
Fernández, Lis E.;
Varetti, Eduardo L.

Publication type:

Article

岩石受力红外与微波辐射变化机理及地应力遥感关键问题.

Published in:

Journal of Remote Sensing, 2018, v. 22, p. 146, doi. 10.11834/jrs.20187256

By:

吴, 立新;
毛, 文飞;
刘, 善军;
徐, 忠印;
李, 志伟;
齐, 源;
苗, 则朗

Publication type:

Article

Total bond energies of exact classical solutions of molecules generated by MILLSIAN 1.0 compared to those computed using modern 3–21 G and 6–31 G* basis sets.

Published in:

Physics Essays, 2010, v. 23, n. 1, p. 153, doi. 10.4006/1.3310832

By:

Mills, R. L.;
Holverstott, B.;
Good, B.;
Hogle, N.;
Makwana, A.

Publication type:

Article

Fast calculation of the infrared spectra of large biomolecules.

Published in:

European Biophysics Journal, 2013, v. 42, n. 11/12, p. 795, doi. 10.1007/s00249-013-0927-8

By:

Mott, A. J.;
Thirumuruganandham, S. P.;
Thorpe, M. F.;
Rez, P.

Publication type:

Article

A theoretical study of N–H ··· π H-bond interaction of pyrrole: from clusters to the liquid.

Published in:

Molecular Physics, 2012, v. 110, n. 18, p. 2151, doi. 10.1080/00268976.2012.666277

By:

Gao, Wei;
Feng, Huajie;
Xuan, Xiaopeng;
Chen, Liuping

Publication type:

Article

Rotational statistics and thermodynamic functions of hydrogen peroxide.

Published in:

Molecular Physics, 2003, v. 101, n. 3, p. 413, doi. 10.1080/0026897021000047617

By:

Kunc, Joseph A.

Publication type:

Article

ON TIME-SPACE NONCOMMUTATIVITY FOR TRANSITION PROCESSES AND NONCOMMUTATIVE SYMMETRIES.

Published in:

Modern Physics Letters A, 2005, v. 20, n. 27, p. 2023, doi. 10.1142/S0217732305018360

By:

BALACHANDRAN, A. P.;
PINZUL, ALEKSANDR

Publication type:

Article

Modeling the Met Form of Human Tyrosinase: A Refined and Hydrated Pocket for Antagonist Design.

Published in:

Chemical Biology & Drug Design, 2014, v. 84, n. 2, p. 206, doi. 10.1111/cbdd.12306

By:

Favre, Elisabeth;
Daina, Antoine;
Carrupt, Pierre ‐ Alain;
Nurisso, Alessandra

Publication type:

Article

A Non‐Standard Coupling Between Quantum Systems Originated From Their Kinetic Energy.

Published in:

Annalen der Physik, 2024, v. 536, n. 3, p. 1, doi. 10.1002/andp.202300363

By:

Shushi, Tomer

Publication type:

Article

Co-H interaction inspired alternate coordination geometries of biologically important cob(I)alamin: possible structural and mechanistic consequences for methyltransferases.

Published in:

Journal of Biological Inorganic Chemistry (JBIC), 2012, v. 17, n. 7, p. 1107, doi. 10.1007/s00775-012-0924-x

By:

Kumar, Manoj;
Hirao, Hajime;
Kozlowski, Pawel

Publication type:

Article

Compactness of Molecular Reaction Paths in Quantum Mechanics.

Published in:

Archive for Rational Mechanics & Analysis, 2020, v. 236, n. 2, p. 505, doi. 10.1007/s00205-019-01475-5

By:

Anapolitanos, Ioannis;
Lewin, Mathieu

Publication type:

Article

Alfred Fowler.

Published in:

Mercury, 1995, v. 24, n. 5, p. 36

By:

Tenn, Joseph S.

Publication type:

Article

New spin and p-spin symmetries of the deformed Dirac equation for the IMRQHPs including the improved YLT interaction in three-dimensional extended relativistic quantum mechanics symmetries.

Published in:

Modern Physics Letters A, 2023, v. 38, n. 36/37, p. 1, doi. 10.1142/S0217732323501626

By:

Maireche, Abdelmadjid

Publication type:

Article

Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-019-3932-8

By:

Ali, Usman;
Javed, Ayesha;
Tallat, Aqsa;
Iqbal, Javed;
Raza, Ali

Publication type:

Article

Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3731, doi. 10.1007/s00894-012-1379-2

By:

Hu, Guodong;
Chen, Liao;
Wang, Jihua

Publication type:

Article

Clashing perspectives: Kantian epistemology and quantum chemistry theory.

Published in:

Foundations of Chemistry, 2024, v. 26, n. 2, p. 291, doi. 10.1007/s10698-024-09508-y

By:

Vivas-Reyes, Ricardo

Publication type:

Article

The relationship between chemistry and physics from the perspective of Bohmian mechanics.

Published in:

Foundations of Chemistry, 2017, v. 19, n. 1, p. 43, doi. 10.1007/s10698-017-9277-4

By:

Fortin, Sebastian;
Lombardi, Olimpia;
González, Juan

Publication type:

Article

A comment on 'Editorial 37'.

Published in:

Foundations of Chemistry, 2011, v. 13, n. 2, p. 93, doi. 10.1007/s10698-011-9110-4

By:

Sutcliffe, Brian T.;
Woolley, R. Guy

Publication type:

Article

Carbohydrates and quantum chemistry: how useful is this combination?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 116, n. 1-3, p. 137, doi. 10.1007/s00214-005-0061-5

By:

da Silva, Clarissa O.

Publication type:

Article

异双活性基染料纤维素化合物碱性水解的理论计算.

Published in:

Journal of Silk, 2024, v. 61, n. 4, p. 9

By:

毕皓东;
汪影;
赵旭;
朱博;
孙昌;
付一政;
刘建立

Publication type:

Article

Construct the Character Table of D7h Point Group and Apply it for Classify the (3N-6) Modes of Vibration for the [7] Cyclacene (Linear) Monoring Molecule.

Published in:

Iraqi Journal of Science, 2019, v. 60, n. 10, p. 2102, doi. 10.24996/ijs.2019.60.10.1

By:

Kubba, Rehab Majed

Publication type:

Article

Molecular insight into the π‐stacking interactions of human ovarian cancer PARP‐1 with its small‐molecule inhibitors and rational design of aromatic amino acid‐rich peptides to target PARP‐1 based on the π‐stacking network

Published in:

Journal of the Chinese Chemical Society, 2022, v. 69, n. 5, p. 775, doi. 10.1002/jccs.202200004

By:

Pan, Chunxia;
Chen, Lei;
Zhang, Xinxin;
Zhang, Depu;
Song, Quqing;
Peng, Jingwei;
Li, Qingshui

Publication type:

Article

Kinetic and Theoretical Studies of Beta-Lactone Reactivity-A Quantitative Scale for Biological Application.

Published in:

ChemPlusChem, 2015, v. 80, n. 11, p. 1673, doi. 10.1002/cplu.201500246

By:

Wiedemann, Elija N.;
Mandl, Franziska A.;
Blank, Iris D.;
Ochsenfeld, Christian;
Ofial, Armin R.;
Sieber, Stephan A.

Publication type:

Article

Probing Intramolecular Interaction of Stereoisomers Using Computational Spectroscopy.

Published in:

Australian Journal of Chemistry, 2020, v. 73, n. 8, p. 813, doi. 10.1071/CH19453

By:

Wang, Feng;
Islam, Shawkat;
Backler, Frederick

Publication type:

Article

Analysis for Science Librarians of the 2013 Nobel Prize in Chemistry: The Work of Martin Karplus, Michael Levitt, and Arieh Warshel.

Published in:

Science & Technology Libraries, 2014, v. 33, n. 1, p. 33, doi. 10.1080/0194262X.2013.879271

By:

Van Ullen, Mary

Publication type:

Article

Our choice from the recent literature.

Published in:: Nature Photonics, 2010, v. 4, n. 2, p. 66, doi. 10.1038/nphoton.2009.271
Publication type:: Article