Works by Alsenoy, Christian Van

Results: 30

Insight Into the Intermolecular Factors Responsible for the Z,Z Configuration of Ar–X–N=S=N–X–Ar (X = S, Se) Derivatives in the Solid StateDedicated to Prof. Dr. Dr. h. c. Rüdiger Mews on the occasion of his 65th birthday

Published in:

European Journal of Inorganic Chemistry, 2007, v. 2007, n. 14, p. 1958

By:

Karla Tersago;
Irina Yu. Bagryanskaya;
Yuri V. Gatilov;
Sergey A. Gromilov;
Alexander Yu. Makarov;
Marcos Mandado;
Christian Van Alsenoy;
Andrey V. Zibarev;
Frank Blockhuys

Publication type:

Article

On the Usefulness of Bond Orders and Overlap Populations to Chalcogen–Nitrogen Systems.

Published in:

European Journal of Inorganic Chemistry, 2006, v. 2006, n. 1, p. 69

By:

Julianna Oláh;
Frank Blockhuys;
Tamás Veszprémi;
Christian Van Alsenoy

Publication type:

Article

Causes of Nonplanarity in Fluorinated 1,3?4d2,2,4-Benzodithiadiazines: Gas-Phase Electron Diffraction, Ab initio and DFT Structures.

Published in:

European Journal of Inorganic Chemistry, 2005, v. 2005, n. 3, p. 572

By:

AndrewR. Turner;
Frank Blockhuys;
Christian Van Alsenoy;
HeatherE. Robertson;
SarahL. Hinchley;
AndreyV. Zibarev;
AlexanderYu. Makarov;
DavidW.H. Rankin

Publication type:

Article

Roesky’s Ketone: Structure, Aromaticity and Reactivity.

Published in:

European Journal of Inorganic Chemistry, 2004, v. 2004, n. 19, p. 3798

By:

Joris Van Droogenbroeck;
Karla Tersago;
Christian Van Alsenoy;
Stephen M. Aucott;
Heather L. Milton;
J. Derek Woollins;
Frank Blockhuys

Publication type:

Article

The Challenging World of Simple Inorganic Rings: Revisiting Roesky's Ketone and Roesky's Sulfoxide.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 67, p. 1, doi. 10.1002/chem.202302449

By:

Cunha, Ana V.;
Havenith, Remco W. A.;
Van Alsenoy, Christian;
Blockhuys, Frank

Publication type:

Article

Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, and scaled vibrational assignment

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4105-5

By:

Hachim, Mouhi Eddine;
Sadik, Karima;
Byadi, Said;
Van Alsenoy, Christian;
Aboulmouhajir, Aziz

Publication type:

Article

Hartree–Fock Energy Partitioning in Terms of Hirshfeld Atoms.

Published in:

ChemPhysChem, 2006, v. 7, n. 6, p. 1294, doi. 10.1002/cphc.200500606

By:

Marcos Mandado;
Christian Van Alsenoy;
Paul Geerlings;
Frank De Proft;
Ricardo A. Mosquera

Publication type:

Article

Exchange energy density and exchange potential via a hartree-fock plus mp2 study of the electron liquid in the ground-state conformer of glycine.

Published in:

Physics & Chemistry of Liquids, 2008, v. 46, n. 3, p. 242, doi. 10.1080/00319100701713723

By:

March, Norman H.;
Knapp-Mohammady, Michaela;
Alsenoy, Christian Van;
Suhai, Sándor

Publication type:

Article

Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone.

Published in:

Spectroscopy Letters, 2017, v. 50, n. 4, p. 232, doi. 10.1080/00387010.2017.1308381

By:

Pegu, David;
Deb, Jyotirmoy;
Van Alsenoy, Christian;
Sarkar, Utpal

Publication type:

Article

Quinoline derivatives as possible lead compounds for anti-malarial drugs: Spectroscopic, DFT and MD study.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 1, p. 632, doi. 10.1016/j.arabjc.2017.07.006

By:

Sureshkumar, Bhaskaran;
Mary, Yohannan Sheena;
Panicker, Chacko Yohannan;
Suma, Somasekharan;
Armaković, Stevan;
Armaković, Sanja J.;
Van Alsenoy, Christian;
Narayana, Badiadka

Publication type:

Article

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of N-[(4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide by density functional methods.

Published in:

Arabian Journal of Chemistry, 2017, v. 10, p. S2281, doi. 10.1016/j.arabjc.2013.08.004

By:

Joseph, Tomy;
Varghese, Hema Tresa;
Panicker, C. Yohannan;
Viswanathan, K.;
Dolezal, Martin;
Van Alsenoy, Christian

Publication type:

Article

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1883, doi. 10.1002/jcc.23698

By:

Eskandari, Kiamars;
Van Alsenoy, Christian

Publication type:

Article

Solids modeled by ab initio crystal field methods, part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonate.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 16, p. 2065, doi. 10.1002/jcc.20132

By:

van Droogenbroeck, Joris;
Swerts, Ben;
Schäfer, Lothar;
van Alsenoy, Christian

Publication type:

Article

QCMS² as a new method for providing insight into peptide fragmentation: The influence of the side-chain and inter-sidechain interactions.

Published in:

Journal of Mass Spectrometry, 2020, v. 55, n. 7, p. 1, doi. 10.1002/jms.4446

By:

Cautereels, Julie;
Van Hee, Nils;
Chatterjee, Sneha;
Van Alsenoy, Christian;
Lemière, Filip;
Blockhuys, Frank

Publication type:

Article

Characterization of organosulfates from the photooxidation of isoprene and unsaturated fatty acids in ambient aerosol using liquid chromatography/( −) electrospray ionization mass spectrometry.

Published in:

Journal of Mass Spectrometry, 2008, v. 43, n. 3, p. 371, doi. 10.1002/jms.1329

By:

Gómez-González, Yadian;
Surratt, Jason D.;
Cuyckens, Filip;
Szmigielski, Rafal;
Vermeylen, Reinhilde;
Jaoui, Mohammed;
Lewandowski, Michael;
Offenberg, John H.;
Kleindienst, Tadeusz E.;
Edney, Edward O.;
Blockhuys, Frank;
Van Alsenoy, Christian;
Maenhaut, Willy;
Claeys, Magda

Publication type:

Article

The chemical properties of 1-substituted 4-oxopyrimidinium cations.

Published in:

Journal of Heterocyclic Chemistry, 1997, v. 34, n. 1, p. 161, doi. 10.1002/jhet.5570340126

By:

Vedernikova, Irina V.;
Claeys, Magda;
Haemers, Achiel;
Peten, Carl;
Van Alsenoy, Christian;
Ryabukhin, Yuryi I.

Publication type:

Article

Hirshfeld-based intrinsic polarizability density representations as a tool to analyze molecular polarizability.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 24, p. 1831, doi. 10.1002/jcc.24003

By:

Otero, Nicolás;
Van Alsenoy, Christian;
Pouchan, Claude;
Karamanis, Panaghiotis

Publication type:

Article

Does a Stabilising Interaction Favouring the Z,Z Configuration of —S-N=S=N-S— Systems Exist?

Published in:

Chemistry - A European Journal, 2005, v. 11, n. 15, p. 4544, doi. 10.1002/chem.200500130

By:

Karla Tersago;
Marcos Mandado;
Christian Van Alsenoy;
Irina Yu. Bagryanskaya;
Mikhail K. Kovalev;
Alexander Yu. Makarov;
Yuri V. Gatilov;
Makhmut M. Shakirov;
Andrey V. Zibarev;
Frank Blockhuys

Publication type:

Article

Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate.

Published in:

Journal of Raman Spectroscopy, 2010, v. 41, n. 6, p. 707, doi. 10.1002/jrs.2492

By:

Panicker, C. Yohannan;
Varghese, Hema Tresa;
Mariamma, K. C.;
John, Koshy;
Mathew, Samuel;
Vinsova, Jarmila;
Van Alsenoy, Christian;
Mary, Y. Sheena

Publication type:

Article

FT-IR, FT-Raman, and computational calculations of 4-chloro-2-(3-chlorophenyl carbamoyl)phenyl acetate.

Published in:

Journal of Raman Spectroscopy, 2009, v. 40, n. 12, p. 2176, doi. 10.1002/jrs.2393

By:

Yohannan Panicker, C.;
Varghese, Hema Tresa;
Madhavan, V. S.;
Mathew, Samuel;
Vinsova, Jarmila;
Van Alsenoy, Christian;
Sheena Mary, Y.;
Shyma Mary, Y.

Publication type:

Article

FT-IR, FT-Raman and DFT calculations of the salicylanilide derivate 4-chloro-2-(4-bromophenylcarbamoyl)phenyl acetate.

Published in:

Journal of Raman Spectroscopy, 2009, v. 40, n. 9, p. 1211, doi. 10.1002/jrs.2265

By:

Varghese, Hema Tresa;
Panicker, C. Yohannan;
Madhavan, V.S.;
Mathew, Samuel;
Vinsova, Jarmila;
Van Alsenoy, Christian

Publication type:

Article

FT-IR and FT-Raman spectra and ab initio calculations of 3-{[(2-hydroxyphenyl) methylene]amino}-2-phenylquinazolin-4(3H)-one.

Published in:

Journal of Raman Spectroscopy, 2009, v. 40, n. 9, p. 1262, doi. 10.1002/jrs.2276

By:

Yohannan Panicker, C.;
Varghese, Hema Tresa;
Ambujakshan, K.R.;
Mathew, Samuel;
Ganguli, Subarna;
Nanda, Ashis Kumar;
Alsenoy, Christian Van

Publication type:

Article

FT-IR, FT-Raman and DFT calculations of 3-{[(4-fluorophenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one.

Published in:

Journal of Raman Spectroscopy, 2009, v. 40, n. 5, p. 527, doi. 10.1002/jrs.2159

By:

Panicker, C. Yohannan;
Ambujakshan, K. R.;
Varghese, Hema Tresa;
Mathew, Samuel;
Ganguli, Subarna;
Nanda, Ashis Kumar;
Alsenoy, Christian Van

Publication type:

Article

The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 1, p. 1, doi. 10.1007/s00214-023-03075-9

By:

Geerlings, Paul;
Van Alsenoy, Christian;
De Proft, Frank

Publication type:

Article

An Overview of Self-Consistent Field Calculations Within Finite Basis Sets †.

Published in:

Molecules, 2020, v. 25, n. 5, p. 1218, doi. 10.3390/molecules25051218

By:

Lehtola, Susi;
Blockhuys, Frank;
Van Alsenoy, Christian;
Mosquera, Ricardo

Publication type:

Article

Vibrational Spectroscopic Study of (E)-4-(Benzylideneamino)-N-Carbamimidoyl Benzenesulfonamide.

Published in:

ISRN Analytical Chemistry, 2012, v. 2012, p. 1, doi. 10.5402/2012/397026

By:

Chandran, Asha;
Mary, Sheena;
Varghese, Hema Tresa;
Yohannan Panicker, C.;
Manojkumar, T. K.;
Alsenoy, Christian Van;
Rajendran, G.

Publication type:

Article

Self-doping PPV oligomers – electrochemistry and structure of the self-doped systems.

Published in:

Journal of Physical Organic Chemistry, 2009, v. 22, n. 10, p. 925, doi. 10.1002/poc.1542

By:

Baeke, Jan K.;
De Borger, Roeland;
Lemière, Filip;
Van Alsenoy, Christian;
Blockhuys, Frank

Publication type:

Article

Empirical electronic polarizabilities for use in refractive index measurements at 589.3 nm: Hydroxyl polarizabilities.

Published in:

American Mineralogist, 2023, v. 108, n. 8, p. 1538, doi. 10.2138/am-2022-8717

By:

Shannon, Robert D.;
Fischer, Reinhard X.;
Alsenoy, Christian Van

Publication type:

Article

From anisole to 1,2,4,5-tetramethoxybenzene: Theoretical study of the factors that determine the conformation of methoxy groups on a benzene ring.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 670, doi. 10.1002/qua.21183

By:

Velde, Christophe Vande;
Bultinck, Evi;
Tersago, Karla;
Alsenoy, Christian Van;
Blockhuys, Frank

Publication type:

Article

Ab initio calculation of the interaction energy in the P2 binding pocket of HIV-1 protease.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 3, p. 292, doi. 10.1002/qua.20724

By:

Nivesanond, Kanda;
Peeters, Anik;
Lamoen, Dirk;
Van Alsenoy, Christian

Publication type:

Article