Citations (109)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (9)
Eirik F. Kjønstad, John F. Moxnes, Tomas L. Jensen & Erik Unneberg. (2016) A critical investigation of proposed electrostatic corrections to quantum mechanical volumes: the importance of variation and the irrelevance of imbalance. Molecular Physics 114:11, pages 1822-1830.
Read now
Read now
Eirik F. Kjønstad, John F. Moxnes, Tomas L. Jensen & Erik Unneberg. (2016) All molecular surfaces are equal: demanding invariance of predictions in linear single-variable models. Molecular Physics 114:10, pages 1559-1567.
Read now
Read now
P. Ravi, G.M. Gore, SuryaP. Tewari & A.K. Sikder. (2011) Theoretical Studies on Amino- and Methyl-Substituted Trinitrodiazoles. Journal of Energetic Materials 29:3, pages 209-227.
Read now
Read now
Peter Politzer, Jorge Martinez, Jane S. Murray, Monica C. Concha & Alejandro Toro-Labbé. (2009) An electrostatic interaction correction for improved crystal density prediction. Molecular Physics 107:19, pages 2095-2101.
Read now
Read now
Jane S. Murray, Monica C. Concha & Peter Politzer. (2009) Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2 bond dissociation energies. Molecular Physics 107:1, pages 89-97.
Read now
Read now
JANE S. MURRAY PAT LANE PETER POLITZER. (1998) Effects of strongly electron-attracting components on molecular surface electrostatic potentials: application to predicting impact sensitivities of energetic molecules. Molecular Physics 93:2, pages 187-194.
Read now
Read now
PETER POLITZER, JANE S. MURRAY, M. EDWARD GRICE, MICHAEL DESALVO & EDWARD MILLER. (1997) Calculation of heats of sublimation and solid phase heats of formation. Molecular Physics 91:5, pages 923-928.
Read now
Read now
Peter Politzer & JaneS. Murray. (1995) C-NO2 dissociation energies and surface electrostatic potential maxima in relation to the impact sensitivities of some nitroheterocyclic molecules. Molecular Physics 86:2, pages 251-255.
Read now
Read now
JaneS. Murray, Pat Lane & Peter Politzer. (1995) Relationships between impact sensitivities and molecular surface electrostatic potentials of nitroaromatic and nitroheterocyclic molecules. Molecular Physics 85:1, pages 1-8.
Read now
Read now
Articles from other publishers (100)
Wanjia Zhang, John Ralston, Renji Zheng, Wei Sun, Shihong Xu, Jian Cao, Xin Jin, Zhitao Feng & Zhiyong Gao. (2024) Quantitative evaluation of collector flotation performance II: The creation of a collector property index based on molecular structure. Separation and Purification Technology 332, pages 125855.
Crossref
Crossref
Jia‐Xi Chang, Jian‐Wei Zou, Chao‐Yuan Lou, Jia‐Xin Ye, Rui Feng, Zi‐Yuan Li & Gui‐Xiang Hu. (2023) Gas‐to‐ionic liquid partition: QSPR modeling and mechanistic interpretation. Molecular Informatics 42:6.
Crossref
Crossref
Tao Tang, Haomin Huang, Jing Hu, Shitao Huang, Muyuan Liu, Shumiao Yu & Xi Xiao. (2023) Discovery of novel anti-cyanobacterial allelochemicals by multi-conformational QSAR approach. Aquatic Toxicology 256, pages 106420.
Crossref
Crossref
Tulsi R. Patel & Bishwajit Ganguly. (2023)
Metal‐Free Catalytic Functionalization of Second −
C
sp
2
−H Bond of 1‐Methyl Pyrrole Using Bishomocubane‐Derived Aminoborane Frustrated Lewis Pairs: A Computational Study
. ChemistrySelect 8:1.
Crossref
Crossref
Guang-Yang Cui, Jian-Wei Zou, Jia Chen, Gui-Xiang Hu, Yong-Jun Jiang & Meilan Huang. (2022) QSPR study on Hydrophobicity of Pt(II) complexes with surface electrostatic potential-based descriptors. Journal of Molecular Graphics and Modelling 116, pages 108256.
Crossref
Crossref
Qingqing Jia, Yifan Ni, Ziteng Liu, Xu Gu, Ziyi Cui, Mengting Fan, Qiang Zhu, Yi Wang & Jing Ma. (2022) Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests. Journal of Chemical Information and Modeling 62:20, pages 4928-4936.
Crossref
Crossref
Boran Wu, Hao Wang, Jun Wei, Hewei Li, Xiaohu Dai & Xiaoli Chai. (2022) Mechanism insights into liquid polarity regulation for enhanced dewatering of waste-activated sludge: Specifically focusing on the solid-liquid affinity reduction depending on phase-transfer and conformational features of amphiphilic protein. Water Research 221, pages 118793.
Crossref
Crossref
Cherumuttathu H. Suresh, Geetha S. Remya & Puthannur K. Anjalikrishna. (2022) Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity. WIREs Computational Molecular Science.
Crossref
Crossref
Mohammed Arab Ait Tayeb, Noureddine Tchouar, François Alexandre Miannay & Abdenacer Idrissi. (2021) Effect of the mixture composition of C4mimBF4/acetonitrile on the charge transfer in Coumarin 153: DFT and TD-DFT analysis. Journal of Molecular Liquids 339, pages 116830.
Crossref
Crossref
Tulsi R. Patel & Bishwajit Ganguly. (2021) Metal‐free catalytic activation and borylation of the ––H bond of 1‐methyl pyrrole using adamantane‐derived aminoborane frustrated Lewis pairs: A density functional theory study. Journal of Physical Organic Chemistry 34:10.
Crossref
Crossref
Shridhar R. Gadre, Cherumuttathu H. Suresh & Neetha Mohan. (2021) Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity. Molecules 26:11, pages 3289.
Crossref
Crossref
Boran Wu, Hao Wang, Chengxian Wang, Xiaohu Dai & Xiaoli Chai. (2021) Environmentally-friendly dewatering of sewage sludge: A novel strategy based on amphiphilic phase-transfer induced by recoverable organic solvent. Chemical Engineering Journal 409, pages 128212.
Crossref
Crossref
Dhebbajaj Yaempongsa, Ann Brinck & Tore Brinck. (2021)
Improving the Stability of Trinitramide by Chemical Substitution: N(NF
2
)
3
has Higher Stability and Excellent Propulsion Performance
. Propellants, Explosives, Pyrotechnics 46:2, pages 245-252.
Crossref
Crossref
Ye Sha, Yudi Zhang, Enhua Xu, C. Wayne McAlister, Tianyu Zhu, Stephen L. Craig & Chuanbing Tang. (2019) Generalizing metallocene mechanochemistry to ruthenocene mechanophores. Chemical Science 10:19, pages 4959-4965.
Crossref
Crossref
Lulu Wang & Shiwei Yin. (2019) State-specific electrostatic potential descriptors for estimating solvatochromic effects. Journal of Molecular Modeling 25:3.
Crossref
Crossref
Kalyanashis Jana, Shibaji Ghosh, Padmaja D. Wakchaure, Tusar Bandyopadhyay & Bishwajit Ganguly. (2019)
Probing the Role of Imidazopyridine and Imidazophosphorine Scaffolds To Design Novel Proton Pump Inhibitor for H
+
,K
+
-ATPase: A DFT Study
. ACS Omega 4:1, pages 1311-1321.
Crossref
Crossref
Aswathy Joseph, Vibin Ipe Thomas, Gaweł Żyła, A. S. Padmanabhan & Suresh Mathew. (2017) Theoretical Probing of Weak Anion–Cation Interactions in Certain Pyridinium-Based Ionic Liquid Ion Pairs and the Application of Molecular Electrostatic Potential in Their Ionic Crystal Density Determination: A Comparative Study Using Density Functional Approach. The Journal of Physical Chemistry A 122:1, pages 328-340.
Crossref
Crossref
Zenaida Peralta-Inga Shields, Paul G. Seybold & Jane S. Murray. (2017) Anesthetic activity and the electrostatic potential (revisited). Journal of Molecular Modeling 24:1.
Crossref
Crossref
Abul Kalam Biswas & Bishwajit Ganguly. (2017) Revealing Germylene Compounds to Attain Superbasicity with Sigma Donor Substituents: A Density Functional Theory Study. Chemistry - A European Journal 23:11, pages 2700-2705.
Crossref
Crossref
Parisa NematollahiMehdi D. EsrafiliAmin Bagheri. (2016)
Functionalization of single-walled (
n
,0) carbon and boron nitride nanotubes by carbonyl derivatives (
n
= 5, 6): a DFT study
. Canadian Journal of Chemistry 94:1, pages 105-111.
Crossref
Crossref
Sujit Kumar Shee, Sreekantha T. Reddy, Javaid Athar, Arun Kanti Sikder, M. B. Talawar, Shaibal Banerjee & Md Abdul Shafeeuulla Khan. (2015) Probing the compatibility of energetic binder poly-glycidyl nitrate with energetic plasticizers: thermal, rheological and DFT studies. RSC Advances 5:123, pages 101297-101308.
Crossref
Crossref
Mehdi D. Esrafili & Roghaye Nurazar. (2014) A theoretical insight into surface reactivity of nitrogen-doped BC3 nanotubes. Physica E: Low-dimensional Systems and Nanostructures 59, pages 223-229.
Crossref
Crossref
Rabindranath Lo & Bishwajit Ganguly. (2014) Exploiting Weak Noncovalent Cation···π Interaction for Designing a Molecular Container for Storage of Methane Molecules with Lithiated Carbene Superbases. The Journal of Physical Chemistry C 118:13, pages 6680-6689.
Crossref
Crossref
Mehdi D. EsrafiliRoghaye Nurazar. (2014)
A theoretical study on surface reactivity of fluorinated (
n
,0) and (
n
,
n
) carbon nanotubes (
n
= 3–6)
. Canadian Journal of Chemistry 92:4, pages 299-304.
Crossref
Crossref
Tore Brinck & Martin Rahm. 2014. Green Energetic Materials. Green Energetic Materials
15
44
.
Tian Lu & Feiwu Chen. (2013) Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2). Journal of Molecular Modeling 19:12, pages 5387-5395.
Crossref
Crossref
Mohammad Alizadeh, Mehdi D. Esrafili & Esmail Vessally. (2013) Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study. Journal of Molecular Modeling 19:11, pages 4877-4886.
Crossref
Crossref
Mehdi D. Esrafili. (2013) Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: a DFT study. Structural Chemistry 24:5, pages 1571-1578.
Crossref
Crossref
Rabindranath Lo & Bishwajit Ganguly. (2013)
In Silico Studies in Exploiting Weak Noncovalent C–H
+
···π and π–π Interactions To Achieve Dual Properties: Hyperbasicity and Multiple Dihydrogen Storage Materials with Paracyclophane-Based Carbene Derivatives
. The Journal of Physical Chemistry C 117:38, pages 19325-19333.
Crossref
Crossref
Amir Mahdaviani, Mehdi D. Esrafili, Ali Esrafili & Hadi Behzadi. (2013) A quantum chemistry study on surface reactivity of pristine and carbon-substituted AlN nanotubes. Physica E: Low-dimensional Systems and Nanostructures 53, pages 161-167.
Crossref
Crossref
Amir Mahdaviani, Mehdi D. Esrafili & Ali Esrafili. (2013) Nitrogen-doped (6,0) and (4,4) single-walled SiC nanotubes: A DFT study on surface reactivity and NMR parameters. Superlattices and Microstructures 60, pages 179-191.
Crossref
Crossref
P. Ravi, Surya P. Tewari & Ram Ramaswamy. (2012) Computational studies on the structures and energies of the tautomers of 1-amino-3-nitrotriazol-5-one-2-oxide. Structural Chemistry 24:4, pages 1347-1367.
Crossref
Crossref
Mehdi D. Esrafili. (2012) A comparative study on carbon/silicon doping effects on electronic structure and surface electrostatic potential of (6,0) boron-nitride nanotube: a DFT investigation. Structural Chemistry 24:4, pages 1207-1214.
Crossref
Crossref
Mehdi D. Esrafili. (2013) Nitrogen-doped (6,0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors. Computational and Theoretical Chemistry 1015, pages 1-7.
Crossref
Crossref
Federica Bertolotti, Nadia Curetti, Piera Benna & Giuliana Gervasio. (2013) The effects of P–T changes on intermolecular interactions in crystal structure of iodoform. Journal of Molecular Structure 1041, pages 106-112.
Crossref
Crossref
Mehdi D. Esrafili & Hadi Behzadi. (2013) A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies. Journal of Molecular Modeling 19:6, pages 2375-2382.
Crossref
Crossref
Manoj K. Kesharwani, Debashis Sahu, Ketan Desai & Bishwajit Ganguly. (2013) In silico studies toward the recognition of fluoride ion by novel bicyclic diborane receptors and tuning through remote substituent effects. Theoretical Chemistry Accounts 132:5.
Crossref
Crossref
Mats Linder, Anirudh Ranganathan & Tore Brinck. (2012) “Adapted Linear Interaction Energy”: A Structure-Based LIE Parametrization for Fast Prediction of Protein–Ligand Affinities. Journal of Chemical Theory and Computation 9:2, pages 1230-1239.
Crossref
Crossref
P. Ravi, Bonige K. Babu & Suyra P. Tewari. (2012) Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones. Journal of Molecular Modeling 19:1, pages 33-48.
Crossref
Crossref
P. Ravi & Surya P. Tewari. (2012) Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides. Structural Chemistry 23:6, pages 1953-1970.
Crossref
Crossref
Yan Liu, Lianjun Wang, Guixiang Wang, Hongchen Du & Xuedong Gong. (2011) Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants. Journal of Molecular Modeling 18:4, pages 1561-1572.
Crossref
Crossref
P. Ravi, Girish M. Gore, Arun K. Sikder & Surya P. Tewari. (2011) A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides. International Journal of Quantum Chemistry 112:6, pages 1667-1677.
Crossref
Crossref
Rabindranath Lo, Amar Ballabh, Ajeet Singh, Parthasarathi Dastidar & Bishwajit Ganguly. (2012) Probing the O⋯Br–Br halogen bonding in X-ray crystal structures with ab initio calculations. CrystEngComm 14:5, pages 1833.
Crossref
Crossref
P. Ravi, G.M. Gore, Surya P. Tewari & A. K. Sikder. (2011) Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules. International Journal of Quantum Chemistry 111:15, pages 4352-4362.
Crossref
Crossref
Pasupala Ravi, Girish Mohan Gore, Surya Prakash Tewari & Arun Kanti Sikder. (2010) Quantum chemical studies on the aminopolynitropyrazoles. Journal of Molecular Modeling 17:10, pages 2475-2484.
Crossref
Crossref
Priyadip Das, Amrita Ghosh, Manoj K. Kesharwani, Vadde Ramu, Bishwajit Ganguly & Amitava Das. (2011)
Zn
II
–2,2′:6′,2″‐Terpyridine‐Based Complex as Fluorescent Chemosensor for PPi, AMP and ADP
. European Journal of Inorganic Chemistry 2011:20, pages 3050-3058.
Crossref
Crossref
P. Ravi, S. K. Shee, G. M. Gore, Surya P. Tewari & A. K. Sikder. (2011) Quantum chemical investigations on the structure–property relationship of aminopolynitrotriazoles. Structural Chemistry 22:3, pages 661-669.
Crossref
Crossref
Md Abdul Shafeeuulla Khan, Ajeet Singh, Soumya Haldar & Bishwajit Ganguly. (2011) Can Nitrilotriacetic Acid (NTA) Act as a Habit Modifier for Rock Salt Crystals? An Answer from Computational and Experimental Studies. Crystal Growth & Design 11:5, pages 1675-1682.
Crossref
Crossref
Rabindranath Lo & Bishwajit Ganguly. (2011) Exploiting propane-1,3-diimines as building blocks for superbases: a DFT study. New Journal of Chemistry 35:11, pages 2544.
Crossref
Crossref
Felipe A. Bulat, Alejandro Toro-Labbé, Tore Brinck, Jane S. Murray & Peter Politzer. (2010) Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies. Journal of Molecular Modeling 16:11, pages 1679-1691.
Crossref
Crossref
P. Ravi, G.M. Gore, Surya P. Tewari & A.K. Sikder. (2010) Quantum chemical studies on the condensed polynitroazoles. Journal of Molecular Structure: THEOCHEM 958:1-3, pages 52-58.
Crossref
Crossref
P. Ravi, G.M. Gore, Surya P. Tewari & A.K. Sikder. (2010) Quantum chemical studies on the fused nitroazoles. Journal of Molecular Structure: THEOCHEM 955:1-3, pages 171-177.
Crossref
Crossref
Peter Politzer & Jane S. Murray. 2009. PATAI'S Chemistry of Functional Groups. PATAI'S Chemistry of Functional Groups.
Ajeet Singh, Moorthy Suresh & Bishwajit Ganguly. (2010) Probing the influence of electronic effects of organic additives on the morphology of sodium chloride crystals: a combined experimental and computational study. CrystEngComm 12:12, pages 4168.
Crossref
Crossref
Amrit Jalan, Robert W. Ashcraft, Richard H. West & William H. Green. (2010) Predicting solvation energies for kinetic modeling. Annual Reports Section "C" (Physical Chemistry) 106, pages 211.
Crossref
Crossref
Anik Sen & Bishwajit Ganguly. (2010) Electrostatic origin towards the reversal of π-facial selectivity of 5,6-cis,exo-disubstituted bicyclic[2.2.2]oct-2-enes with m-chloroperbenzoic acid and diazomethane: a computational study. Tetrahedron Letters 51:1, pages 143-146.
Crossref
Crossref
Peter Politzer & Jane S. Murray. 2009. PATAI'S Chemistry of Functional Groups. PATAI'S Chemistry of Functional Groups.
Jane Murray & Peter Politzer. 2009. Chemical Reactivity Theory. Chemical Reactivity Theory.
Md Abdul Shafeeuulla Khan, Anik Sen & Bishwajit Ganguly. (2009) Probing the influence of pH dependent citric acid towards the morphology of rock salt: a computational study. CrystEngComm 11:12, pages 2660.
Crossref
Crossref
B G Sumpter, M L Drummond, W A Shelton, E F Valeev & M D Barnes. (2008) A combined theoretical and experimental study of the polymer inter-chain structure in poly(phenylene vinylene) derivatives. Computational Science & Discovery 1:1, pages 015006.
Crossref
Crossref
Peter Politzer, Jane S. Murray & Monica C. Concha. (2007) Computational characterization of the hydroxylamino (NHOH) group. Journal of Physical Organic Chemistry 21:2, pages 155-162.
Crossref
Crossref
Gavin Trogdon, Jane S. Murray, Monica C. Concha & Peter Politzer. (2006) Molecular surface electrostatic potentials and anesthetic activity. Journal of Molecular Modeling 13:2, pages 313-318.
Crossref
Crossref
Peter Politzer, Jaroslav V. Burda, Monica C. Concha, Pat Lane & Jane S. Murray. (2005)
Analysis of the Reaction Force for a Gas Phase S
N
2 Process: CH
3
Cl + H
2
O → CH
3
OH + HCl
. The Journal of Physical Chemistry A 110:2, pages 756-761.
Crossref
Crossref
Peter Politzer & Jane S. Murray. 2006. Modern Aspects of Electrochemistry. Modern Aspects of Electrochemistry
1
63
.
Peter Politzer, Pat Lane, Monica C. Concha & Jane S. Murray. (2005) Effects of different caps on model nanotube surface properties. Microelectronic Engineering 81:2-4, pages 485-493.
Crossref
Crossref
J. Samuel Arey, William H. Green & Philip M. Gschwend. (2005) The Electrostatic Origin of Abraham's Solute Polarity Parameter. The Journal of Physical Chemistry B 109:15, pages 7564-7573.
Crossref
Crossref
Peter Politzer, Pat Lane, Jane S. Murray & Monica C. Concha. (2004) Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes. Journal of Molecular Modeling 11:1, pages 1-7.
Crossref
Crossref
Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Monica C. Concha, Jane S. Murray & Peter Politzer. (2004) Analysis of two intramolecular proton transfer processes in terms of the reaction force. The Journal of Chemical Physics 121:10, pages 4570-4576.
Crossref
Crossref
Bernd EhresmannMarcel J. de GrootAlexander AlexTimothy Clark. (2004) New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. Journal of Chemical Information and Computer Sciences 44:2, pages 658-668.
Crossref
Crossref
Jane Murray & Peter Politzer. 2003. Computational Medicinal Chemistry for Drug Discovery. Computational Medicinal Chemistry for Drug Discovery.
M. R. Gholami & B. A. Talebi. (2003)
Prediction of solvent effect on the reaction rate and
endo
/
exo
selectivity of a Diels–Alder reaction using molecular surface electrostatic potential
. Journal of Physical Organic Chemistry 16:7, pages 369-372.
Crossref
Crossref
Zenaida Peralta-Inga, Pat Lane, Jane S. Murray, Sylke Boyd, M. Edward Grice, Charles J. O'Connor & Peter Politzer. (2002)
Characterization of Surface Electrostatic Potentials of some (5,5) and (
n
,1) Carbon and Boron/Nitrogen Model Nanotubes
. Nano Letters 3:1, pages 21-28.
Crossref
Crossref
Anne Spasojević-de BiréNouzha BouhmaidaAleksandar KremenovićGeorges MorgantNour Eddine Ghermani. (2002)
Experimental Electron Density and Electrostatic Potential Analysis of Zinc(aspirinate)
2
(H
2
O)
2
Complex: A 3d
10
Metal Bonding to a Drug Ligand
. The Journal of Physical Chemistry A 106:50, pages 12170-12177.
Crossref
Crossref
Jian-Wei Zou, Wen-Na Zhao, Zhi-Cai Shang, Mei-Lan Huang, Ming Guo & Qing-Sen Yu. (2002) A Quantitative Structure−Property Relationship Analysis of logP for Disubstituted Benzenes. The Journal of Physical Chemistry A 106:47, pages 11550-11557.
Crossref
Crossref
A.K. Sikder, G. Maddala, J.P. Agrawal & H. Singh. (2001) Important aspects of behaviour of organic energetic compounds: a review. Journal of Hazardous Materials 84:1, pages 1-26.
Crossref
Crossref
Peter Politzer, Jane S. Murray & Zenaida Peralta‐Inga. (2001) Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems. International Journal of Quantum Chemistry 85:6, pages 676-684.
Crossref
Crossref
Marina Cocchi, Pier Giuseppe De Benedetti, Renato Seeber, Lorenzo Tassi & Alessandro Ulrici. (1999)
Development of Quantitative Structure−Property Relationships Using Calculated Descriptors for the Prediction of the Physicochemical Properties (
n
D
, ρ, bp, ε, η) of a Series of Organic Solvents
. Journal of Chemical Information and Computer Sciences 39:6, pages 1190-1203.
Crossref
Crossref
C. H. Suresh & Shridhar R. Gadre. (1999) Clar's Aromatic Sextet Theory Revisited via Molecular Electrostatic Potential Topography. The Journal of Organic Chemistry 64:7, pages 2505-2512.
Crossref
Crossref
Peter Politzer & Jane S. Murray. 1999. Pauling's Legacy - Modem Modelling of the Chemical Bond. Pauling's Legacy - Modem Modelling of the Chemical Bond
347
363
.
Jane S. Murray, Peter Politzer & George R. Famini. (1998) Theoretical alternatives to linear solvation energy relationships. Journal of Molecular Structure: THEOCHEM 454:2-3, pages 299-306.
Crossref
Crossref
C. H. Suresh & Shridhar R. Gadre. (1998) A Novel Electrostatic Approach to Substituent Constants: Doubly Substituted Benzenes. Journal of the American Chemical Society 120:28, pages 7049-7055.
Crossref
Crossref
Jane S. Murray & Peter Politzer. (1998) Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases. Journal of Molecular Structure: THEOCHEM 425:1-2, pages 107-114.
Crossref
Crossref
Ulf Norinder & Peter Svensson. (1998) Descriptors for amino acids using MolSurf parametrization. Journal of Computational Chemistry 19:1, pages 51-59.
Crossref
Crossref
Tore Brinck. 1998. Theoretical Organic Chemistry. Theoretical Organic Chemistry
51
93
.
Jane S. Murray, Fakher Abu-Awwad, Peter Politzer, Leslie C. Wilson, Allan S. Troupin & Ryan E. Wall. (1998) Molecular surface electrostatic potentials of anticonvulsant drugs. International Journal of Quantum Chemistry 70:6, pages 1137-1143.
Crossref
Crossref
Tore Brinck. (1997) Modified Interaction Properties Function for the Analysis and Prediction of Lewis Basicities. The Journal of Physical Chemistry A 101:18, pages 3408-3415.
Crossref
Crossref
Jane S. Murray, Richard Gilardi, M. Edward Grice, Pat Lane & Peter Politzer. (1996) Structures and molecular surface electrostatic potentials of high-density C, N, H systems. Structural Chemistry 7:4, pages 273-280.
Crossref
Crossref
Jane S. Murray, Tore Brinck & Peter Politzer. (1996) Relationships of molecular surface electrostatic potentials to some macroscopic properties. Chemical Physics 204:2-3, pages 289-299.
Crossref
Crossref
Qishi Du & Gustavo A. Arteca. (1996) Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface. Journal of Computer-Aided Molecular Design 10:2, pages 133-144.
Crossref
Crossref
Peter Politzer & Jane S. Murray. (1996) Relationships between dissociation energies and electrostatic potentials of CNO2 bonds: applications to impact sensitivities. Journal of Molecular Structure 376:1-3, pages 419-424.
Crossref
Crossref
Peter Politzer, Jane S. Murray & Pär Flodmark. (1996) Relationship between Measured Diffusion Coefficients and Calculated Molecular Surface Properties. The Journal of Physical Chemistry 100:13, pages 5538-5540.
Crossref
Crossref
J. Tomasi, B. Mennucci & R. Cammi. 1996. Molecular Electrostatic Potentials - Concepts and Applications. Molecular Electrostatic Potentials - Concepts and Applications
1
103
.
J.S. Murray, P. Lane & P. Politzer. (1995) Special relationships of fluorinated methane/ethane boiling points and heats of vaporization to molecular properties. Journal of Molecular Structure: THEOCHEM 342, pages 15-21.
Crossref
Crossref
Shridhar R. Gadre, Sudhir A. Kulkarni, C.H. Suresh & Indira H. Shrivastava. (1995) Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes. Chemical Physics Letters 239:4-6, pages 273-281.
Crossref
Crossref
Helena Hagelin, Jane S. Murray, Peter Politzer, Tore Brinck & Michel Berthelot. (1995) Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts. Canadian Journal of Chemistry 73:4, pages 483-488.
Crossref
Crossref
Jane S. Murray, Tore Brinck, Pat Lane, Kirn Paulsen & Peter Politzer. (1994) Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF). Journal of Molecular Structure: THEOCHEM 307, pages 55-64.
Crossref
Crossref
George R. Famini & Leland Y. Wilson. (1994) Using theoretical descriptors in quantitative structure–property relationships: 3-carboxybenzisoxazole decarboxylation kinetics. J. Chem. Soc., Perkin Trans. 2:7, pages 1641-1650.
Crossref
Crossref
Tore Brinck, Jane S. Murray & Peter Politzer. (2004) Molecular surface electrostatic potentials and local ionization energies of Group V–VII hydrides and their anions: Relationships for aqueous and gas‐phase acidities. International Journal of Quantum Chemistry 48:2, pages 73-88.
Crossref
Crossref
Osamu Kikuchi, Hideo Nakajima, Kazuhiko Horikoshi & Ohgi Takahashi. (1993) Rapid evaluation of molecular electrostatic potential maps by simple analytical functions. Extension to compounds containing π electron systems. Journal of Molecular Structure: THEOCHEM 285:1, pages 57-69.
Crossref
Crossref
Peter Politzer, Jane S. Murray, Monica C. Concha & Tore Brinck. (1993) Some proposed criteria for simulants in supercritical systems. Journal of Molecular Structure: THEOCHEM 281:2-3, pages 107-111.
Crossref
Crossref