دنبال کردن
Ram K Roy
Ram K Roy
Professor, Department of Chemistry, BITS-PILANI, PILANI, Rajasthan, India
ایمیل تأیید شده در pilani.bits-pilani.ac.in
عنوان
نقل شده توسط
نقل شده توسط
سال
Local softness and hardness based reactivity descriptors for predicting intra-and intermolecular reactivity sequences: carbonyl compounds
RK Roy, S Krishnamurti, P Geerlings, S Pal
The Journal of Physical Chemistry A 102 (21), 3746-3755, 1998
4641998
On non-negativity of Fukui function indices
RK Roy, S Pal, K Hirao
The Journal of chemical physics 110 (17), 8236-8245, 1999
3641999
Variational principles for describing chemical reactions: Condensed reactivity indices
PW Ayers, RC Morrison, RK Roy
The Journal of chemical physics 116 (20), 8731-8744, 2002
2452002
Site of protonation in aniline and substituted anilines in the gas phase: a study via the local hard and soft acids and bases concept
RK Roy, F de Proft, P Geerlings
The Journal of Physical Chemistry A 102 (35), 7035-7040, 1998
1601998
Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?
S Saha, RK Roy, PW Ayers
International journal of quantum chemistry 109 (9), 1790-1806, 2009
1492009
On non-negativity of Fukui function indices. II
RK Roy, K Hirao, S Pal
Journal of Chemical Physics 113 (4), 1372-1379, 2000
1312000
Mulliken population analysis based evaluation of condensed Fukui function indices using fractional molecular charge
RK Roy, K Hirao, S Krishnamurthy, S Pal
Journal of chemical physics 115 (7), 2901-2907, 2001
1222001
Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors
RK Roy, S Saha
Annual Reports Section" C"(Physical Chemistry) 106, 118-162, 2010
1182010
Principle of maximum hardness: An accurate ab initio study
S Pal, N Vaval, R Roy
The Journal of Physical Chemistry 97 (17), 4404-4406, 1993
1071993
Stockholders charge partitioning technique. A reliable electron population analysis scheme to predict intramolecular reactivity sequence
RK Roy
The Journal of Physical Chemistry A 107 (48), 10428-10434, 2003
742003
A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions
P Bagaria, S Saha, S Murru, V Kavala, BK Patel, RK Roy
Physical Chemistry Chemical Physics 11 (37), 8306-8315, 2009
712009
On the reliability of global and local electrophilicity descriptors
RK Roy
The Journal of Physical Chemistry A 108 (22), 4934-4939, 2004
692004
Exploring the hidden potential of a benzothiazole-based Schiff-base exhibiting AIE and ESIPT and its activity in pH sensing, intracellular imaging and ultrasensitive …
V Kachwal, ISV Krishna, L Fageria, J Chaudhary, RK Roy, R Chowdhury, ...
Analyst 143 (15), 3741-3748, 2018
662018
Basicity of the framework oxygen atom of alkali and alkaline earth-exchanged zeolites: a hard–soft acid–base approach
RC Deka, RK Roy, K Hirao
Chemical Physics Letters 332 (5-6), 576-582, 2000
662000
The local hard− soft acid− base principle: a critical study
S Krishnamurty, RK Roy, R Vetrivel, S Iwata, S Pal
The Journal of Physical Chemistry A 101 (39), 7253-7257, 1997
661997
CDASE—a reliable scheme to explain the reactivity sequence between Diels–Alder pairs
S Saha, RK Roy, S Pal
Physical Chemistry Chemical Physics 12 (32), 9328-9338, 2010
622010
Are the local electrophilicity descriptors reliable indicators of global electrophilicity trends?
RK Roy, V Usha, J Paulovič, K Hirao
The Journal of Physical Chemistry A 109 (20), 4601-4606, 2005
552005
Correlation of polarizability, hardness, and electronegativity: polyatomic molecules
R Roy, AK Chandra, S Pal
The Journal of Physical Chemistry 98 (41), 10447-10450, 1994
551994
Understanding the interaction of nucleobases with chiral semiconducting single-walled carbon nanotubes: an alternative theoretical approach based on density functional …
A Sarmah, RK Roy
The Journal of Physical Chemistry C 117 (41), 21539-21550, 2013
522013
Nucleophilic substitution reaction of alkyl halides: a case study on density functional theory (DFT) based local reactivity descriptors
RK Roy
The Journal of Physical Chemistry A 107 (3), 397-404, 2003
522003
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20