Research Explorer

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Researcher

Sofie Van Damme

Awards & Distinctions

40 Results

2019

Quantifying the conceptual problems associated with the isotropic NICS through analyses of its underlying density

Guillaume AckeSofie Van DammeRemco WA HavenithPatrick Bultinck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2018

Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions

Guillaume AckeSofie Van DammeRemco HavenithPatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2016

Can the current density map topology be extracted from the nucleus independent chemical shifts?

Sofie Van DammeGuillaume AckeRemco HavenithPatrick Bultinck

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2014

Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications

Danny VanpouckeStefaan CottenierToon VerstraelenVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

How to calculate the electrostatic potential for systems with (quasi-) degenerate ground states

Sofie Van DammePatrick Bultinck

2013

Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

Patrick BultinckSofie Van DammeJose Andres Cedillo Ortiz

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Danny VanpouckeStefaan CottenierVeronique Van SpeybroeckSofie Van DammePatrick BultinckIsabel Van Driessche

Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications

Danny VanpouckeSofie Van DammeStefaan CottenierPatrick BultinckIsabel Van DriesscheVeronique Van Speybroeck

Theoretical studies on the transport mechanism of 5-fluorouracil through cyclic peptide based nanotubes

Vijayaraj RamadossSofie Van DammePatrick BultinckVenkatesan Subramanian

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2012

Molecular dynamics and umbrella sampling study of stabilizing factors in cyclic peptide-based nanotubes

Vijayaraj RamadossSofie Van DammePatrick BultinckV Subramanian

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Structure and stability of cyclic peptide based nanotubes : a molecular dynamics study of the influence of amino acid composition

Vijayaraj RamadossSofie Van DammePatrick BultinckVenkatesan Subramanian

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

2010

3D QSAR based on conceptual DFT molecular fields : antituberculotic activity

Sofie Van DammePatrick Bultinck

A1 Journal Article in JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons, II : proof of further non-locality

Stijn FiasSofie Van DammePatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

2009

3D QSAR with molecular interaction fields based on conceptual DFT local properties

Sofie Van DammePatrick Bultinck

Conceptual DFT properties-based 3D QSAR : analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme

Sofie Van DammePatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Electrostatic potentials from self-consistent Hirshfeld atomic charges

Sofie Van DammePatrick BultinckStijn Fias

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Molecular quantum similarity

Patrick BultinckSofie Van DammeRamon Carbo-Dorca Carre

Bookchapter in Chemical reactivity theory : a density functional view

QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors

R. DolezalSofie Van DammePatrick BultinckK. Waisser

A1 Journal Article in EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Quantum chemistry in QSAR : quantum chemical descriptors: use, benefits and drawbacks

Sofie Van DammePatrick Bultinck

The close relation between cyclic delocalization, energy effects of cycles and aromaticity

Robert PonecStijn FiasSofie Van DammePatrick BultinckIvan GutmanSonja Stankovic

A1 Journal Article in COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

The promise (or not) of quantum chemistry in QSAR

Patrick BultinckSofie Van Damme

2008

3D QSAR WITH MOLECULAR INTERACTION FIELDS BASED ON CONCEPTUAL DFT LOCAL PROPERTIES

Sofie Van DammePatrick Bultinck

3D QSAR WITH MOLECULAR INTERACTION FIELDS BASED ON CONCEPTUAL DFT LOCAL PROPERTIES

Sofie Van DammePatrick Bultinck

A new insight on the quantum quantitative structure-properties relationships

Ramon Carbo-Dorca CarreSofie Van Damme

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An atom counting QSPR protocol

S GIRIDR ROYSofie Van DammePatrick BultinckV SUBRAMANIANPK CHATTARAJ

A1 Journal Article in QSAR & COMBINATORIAL SCIENCE

IS AROMATICITY A MULTIDIMENSIONAL CONCEPT OR NOT

Stijn FiasPatrick BultinckSofie Van DammeP.W. Fowler

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

Stijn FiasSofie Van DammePatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction of blood-brain partitioning : a model based on ab initio calculated quantum chemical descriptors

Sofie Van DammeW LANGENAEKERPatrick Bultinck

A1 Journal Article in JOURNAL OF MOLECULAR GRAPHICS & MODELLING

2007

A new computer program for QSAR-Analysis : ARTE-QSAR

Sofie Van DammePatrick Bultinck

A1 Journal Article in JOURNAL OF COMPUTATIONAL CHEMISTRY

An atom counting and electrophilicity based QSTR approach

PK CHATTARAJDR ROYS GIRIS MUKHERJEEV SUBRAMANIANR PARTHASARATHIPatrick BultinckSofie Van Damme

A1 Journal Article in JOURNAL OF CHEMICAL SCIENCES

MOLECULAR BASIS OF LFER. THEORETICAL STUDY OF POLAR SUBSTITUENT EFFICIENT IN ALIPHATIC SERIES

Patrick BultinckSofie Van DammeRobert Ponec

Molecular basis of LFER : theoretical study of polar substituent effect in aliphatic series

Robert PonecSofie Van Damme

A1 Journal Article in JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Riemann spaces, molecular density function semispaces, quantum similarity measures and quantum quantitative structure-properties relationships (QQSPR)

Ramon Carbo-Dorca CarreSofie Van Damme

A1 Journal Article in AFINIDAD

Solutions to the Quantum QSPR problem in molecular spaces

Ramon Carbo-Dorca CarreSofie Van Damme

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

2006

Analyzing toxicity through electrophilicity

DR ROYU SARKARPK CHATTARAJA MITRAJ PADMANABHANR PARTHASARATHIV SUBRAMANIANSofie Van DammePatrick Bultinck

A1 Journal Article in MOLECULAR DIVERSITY

Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons

Patrick BultinckRobert PonecAna GallegosStijn FiasSofie Van DammeRamon Carbo-Dorca Carre

A1 Journal Article in CROATICA CHEMICA ACTA

QUANTUM CHEMICAL PREDICTION OF ADME-Tox PROPERTIES

Sofie Van DammeWilfried LangenaekerPatrick Bultinck

2005

A MOLECULAR QUANTUM SIMILARITY APPROACH TO AROMATICITY

Patrick BultinckAna GallegosSofie Van DammeRobert PonecRamon Carbo-Dorca Carre

Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts

R PONECPatrick BultinckSofie Van DammeRamon Carbo-Dorca CarreDJ TANTILLO

A1 Journal Article in THEORETICAL CHEMISTRY ACCOUNTS

Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons

Patrick BultinckR PONECSofie Van Damme

A1 Journal Article in JOURNAL OF PHYSICAL ORGANIC CHEMISTRY